lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)c3ccccc23)cs1)C1CCCCC1
InChIKey: OXVDUVSHCWCOFU-ATANMQQVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP BIR3 domain by fluorescence polarization assay
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 522.69, ALogP 5.44, HBA 5, HBD 2, PSA 74.33, QED 0.43
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)c3ccccc23)cs1)C1CCOCC1
InChIKey: PDPPXLVUFNSPHS-HDBFHEOPSA-N
Target: Baculoviral IAP repeat-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CA5
Assay: Antagonist activity at ML-IAP MLXBIR3SG domain by fluorescence polarization assay
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 524.66, ALogP 4.29, HBA 6, HBD 2, PSA 83.56, QED 0.48
Compound (SMILES): CCN(C(=O)c1cnc(-c2ccccc2C)cn1)c1ccc(OC)nc1
InChIKey: GZJDGINZCFBGRB-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned OT receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 348.41, ALogP 3.52, HBA 5, HBD 0, PSA 68.21, QED 0.71
Compound (SMILES): COc1ccc(N(C(=O)c2cnc(-c3ccccc3C)cn2)C(C)C)cn1
InChIKey: ORHJUUZFBBHDBO-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned OT receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 362.43, ALogP 3.91, HBA 5, HBD 0, PSA 68.21, QED 0.69
Compound (SMILES): COCCN(C(=O)c1cnc(-c2ccccc2C)cn1)c1ccc(OC)nc1
InChIKey: GTHUMUPRQVNRAE-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned OT receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 378.43, ALogP 3.15, HBA 6, HBD 0, PSA 77.44, QED 0.63
Compound (SMILES): COc1ccc(N(C)C(=O)c2cnc(-c3ccc(F)cc3C)cn2)cn1
InChIKey: XLUINZVWTQZPGK-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned OT receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 352.37, ALogP 3.27, HBA 5, HBD 0, PSA 68.21, QED 0.72
Compound (SMILES): COc1ccc(N(C)C(=O)c2cnc(-c3ccc(C#N)cc3C)cn2)cn1
InChIKey: OJOXFOACQKDTBX-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned OT receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 359.39, ALogP 3, HBA 6, HBD 0, PSA 92, QED 0.71
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4c3[nH]c(=O)n4C)cc2)cc1
InChIKey: MKZLGFCSNXGUFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 511.59, ALogP 5.49, HBA 7, HBD 3, PSA 118.86, QED 0.29
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4c3[nH]c(=O)n4C)cc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: QBGJCNZOXWDEOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 511.59, ALogP 5.49, HBA 7, HBD 3, PSA 118.86, QED 0.29
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4c3n(C)c(=O)n4C)cc2)cc1
InChIKey: RFPBFQXAWZPZII-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 525.61, ALogP 5.5, HBA 8, HBD 2, PSA 108, QED 0.32
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)c3ccccc23)n(-c2ccc(F)cc2)n1
InChIKey: KFYTYSBDIIRVNL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 551.58, ALogP 6.46, HBA 6, HBD 4, PSA 129.72, QED 0.2
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)c2ccccc12
InChIKey: KSNPWIDVLPHDGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 471.52, ALogP 4.87, HBA 6, HBD 4, PSA 129.72, QED 0.3
Compound (SMILES): O=C(O)Cc1ccc(=O)n(C(F)F)c1
InChIKey: KXPPKWCBVXQXSO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 203.14, ALogP 0.87, HBA 3, HBD 1, PSA 59.3, QED 0.79
Compound (SMILES): CC(C(=O)O)c1cccn(C(F)F)c1=O
InChIKey: UBXUMSZRHYSXOA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 217.17, ALogP 1.43, HBA 3, HBD 1, PSA 59.3, QED 0.83
Compound (SMILES): CC(C(=O)O)c1ccn(C(F)F)c(=O)c1
InChIKey: MDGSIXWVTVQBGH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 217.17, ALogP 1.43, HBA 3, HBD 1, PSA 59.3, QED 0.83
Compound (SMILES): CC(C(=O)O)c1ccc(=O)n(C(F)F)c1
InChIKey: GZUALTJOLIABKE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 217.17, ALogP 1.43, HBA 3, HBD 1, PSA 59.3, QED 0.83
Compound (SMILES): CC(C)(C)c1[nH]c2ccccc2c1[C@H]1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2F)C1
InChIKey: ILQPFWGPYWQTHJ-RPAADVPWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in HEK293 cells by fluorescent assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 449.57, ALogP 5.5, HBA 3, HBD 3, PSA 68.36, QED 0.27
Compound (SMILES): CC(C)(C)c1[nH]c2ccccc2c1[C@@H]1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2F)C1
InChIKey: ILQPFWGPYWQTHJ-VSFZPWCASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in HEK293 cells by fluorescent assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 449.57, ALogP 5.5, HBA 3, HBD 3, PSA 68.36, QED 0.27
Compound (SMILES): O=C1OC(c2ccc(F)c(F)c2)=N/C1=C\c1cccnc1
InChIKey: RGZJPXGRSNFTML-MLPAPPSSSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Inhibition of human recombinant DAPK3
Measurement: IC50 = 346.1 nM (pChEMBL 6.460000038146973)
Descriptors: MW 286.24, ALogP 2.7, HBA 4, HBD 0, PSA 51.55, QED 0.63
Compound (SMILES): O=C1OC(c2cccc(Cl)c2)=N/C1=C\c1cccnc1
InChIKey: JECOGJJTAAXRQA-QPEQYQDCSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Inhibition of human recombinant DAPK3
Measurement: IC50 = 359.6 nM (pChEMBL 6.440000057220459)
Descriptors: MW 284.7, ALogP 3.08, HBA 4, HBD 0, PSA 51.55, QED 0.63
Compound (SMILES): Cc1cc(C2=N/C(=C\c3cccnc3)C(=O)O2)ccc1Br
InChIKey: AIDLMCGWDDGYCV-ZSOIEALJSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Inhibition of human recombinant DAPK3
Measurement: IC50 = 278.5 nM (pChEMBL 6.550000190734863)
Descriptors: MW 343.18, ALogP 3.5, HBA 4, HBD 0, PSA 51.55, QED 0.62
Compound (SMILES): O=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C\c1cccnc1
InChIKey: GVPVVVZMPXPDGR-JYRVWZFOSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Inhibition of human recombinant DAPK3
Measurement: IC50 = 291.2 nM (pChEMBL 6.539999961853027)
Descriptors: MW 295.25, ALogP 2.33, HBA 6, HBD 0, PSA 94.69, QED 0.37
Compound (SMILES): CCOC(=O)C1c2c[nH]nc2CCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YNXVSPCMOHSORF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 369.83, ALogP 1.91, HBA 5, HBD 1, PSA 92.36, QED 0.83
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1nccs1
InChIKey: ICLCLISNCTWXGA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 380.88, ALogP 3.01, HBA 5, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCc2n[nH]cc2C1c1nccs1
InChIKey: OGBXQEIQBNWCPQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 380.88, ALogP 2.86, HBA 5, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCc2n[nH]cc2C1CO
InChIKey: XJXQJWGKRLKOFX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 327.79, ALogP 1.34, HBA 4, HBD 2, PSA 86.29, QED 0.89
Compound (SMILES): CN(C)C(=O)OCC1c2c[nH]nc2CCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PXZHQXQGCCNTBI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 398.87, ALogP 2.05, HBA 5, HBD 1, PSA 95.6, QED 0.85
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AGKBXPKPOSQVBS-LBPRGKRZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 325.82, ALogP 2.59, HBA 3, HBD 1, PSA 66.06, QED 0.94
Compound (SMILES): CCOC(=O)/C=C/CN[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(C)C)C1CCCCC1
InChIKey: IIFRDHOMHUOVSD-ZWCYNDOKSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain by standard fluorescence assay
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 657.81, ALogP 1.78, HBA 9, HBD 5, PSA 195.02, QED 0.11
Compound (SMILES): CC(=O)NCC[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO
InChIKey: RLHOCYLKSSHKMW-QGZVFWFLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 by fluorometric assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 391.45, ALogP 1.03, HBA 5, HBD 4, PSA 124.6, QED 0.4
Compound (SMILES): O=C(NO)[C@@H](CCN1C(=O)c2ccccc2C1=O)NS(=O)(=O)c1ccc(-c2ccccc2C(F)(F)F)cc1
InChIKey: HOKBADYASDUFAM-OAQYLSRUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 by fluorometric assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 547.51, ALogP 3.21, HBA 6, HBD 3, PSA 132.88, QED 0.23
Compound (SMILES): CC(=O)NCC[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)NO
InChIKey: XXZNXULRAJJTRV-LLVKDONJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 by fluorometric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 394.25, ALogP 0.13, HBA 5, HBD 4, PSA 124.6, QED 0.39
Compound (SMILES): O=C(NO)[C@@H](CCN1C(=O)c2ccccc2C1=O)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: MTDVSXPXWCWOED-OAHLLOKOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 by fluorometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 482.31, ALogP 1.29, HBA 6, HBD 3, PSA 132.88, QED 0.31
Compound (SMILES): CCN1CCC(N(C(=O)NCc2ccc(F)cc2)c2ccc(Cl)cc2)CC1
InChIKey: AJQVFVAJQHQUGW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine 3 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 389.9, ALogP 4.68, HBA 2, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CCN1CCC(N(C(=O)NCc2ccc(F)cc2)c2ccc(Cl)cn2)CC1
InChIKey: HVPUGUKUEQHDMX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine 3 receptor
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 390.89, ALogP 4.07, HBA 3, HBD 1, PSA 48.47, QED 0.84
Compound (SMILES): CCN1CCC(N(C(=O)NCc2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ARTZDEVJPRRYHR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine 3 receptor
Measurement: Ki = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 373.45, ALogP 4.17, HBA 2, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): O=C(NCc1ccc(F)cc1)N(c1ccccc1)C1CCN(C2CCCC2)CC1
InChIKey: XAMDLDQSUSOBON-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine 3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 395.52, ALogP 4.95, HBA 2, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): CCN1CCC(N(C(=O)NCc2ccc(F)cc2)c2ccc(CO)cc2)CC1
InChIKey: WNBCTXVDXQFNMZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine 3 receptor
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 385.48, ALogP 3.52, HBA 3, HBD 2, PSA 55.81, QED 0.8
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccncc3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WOOZAKIVTNHHQU-SAYLLPIZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 564.5, ALogP 7.19, HBA 3, HBD 0, PSA 42.43, QED 0.31
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(c3cc[n+]([O-])cc3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YNAOGLNBSDJIAP-SAYLLPIZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 580.5, ALogP 6.42, HBA 3, HBD 0, PSA 56.48, QED 0.2
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccnc(F)c3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UJOXEFFCEGXDCC-JJQQXIGVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 582.49, ALogP 7.33, HBA 3, HBD 0, PSA 42.43, QED 0.23
Compound (SMILES): Cc1cc(C2=CC(=O)N3C[C@H](O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H](c4ccc(F)cc4)C3C2)ccn1
InChIKey: YJQXBEODOOOJJQ-PTYIZKHBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 578.53, ALogP 7.49, HBA 3, HBD 0, PSA 42.43, QED 0.29
Compound (SMILES): COc1cc(C2=CC(=O)N3C[C@H](O[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H](c4ccc(F)cc4)C3C2)ccn1
InChIKey: RPEJUMUSKMYYSP-ZAYWWLBMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 594.53, ALogP 7.2, HBA 4, HBD 0, PSA 51.66, QED 0.28
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(c3cc[nH]c(=O)c3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HTSQNJFEFBCXIY-JJQQXIGVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 580.5, ALogP 6.48, HBA 3, HBD 1, PSA 62.4, QED 0.35
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(c3cccnc3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XTXAUEXLFXZQDQ-SAYLLPIZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 564.5, ALogP 7.19, HBA 3, HBD 0, PSA 42.43, QED 0.31
Compound (SMILES): CC(C)Cn1cc(-c2ccccc2)nc1-c1nonc1N
InChIKey: ILJNSSZIEPAUIQ-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 283.33, ALogP 2.84, HBA 6, HBD 1, PSA 82.76, QED 0.8
Compound (SMILES): Cc1cn(CC(C)C)c(-c2nonc2N)n1
InChIKey: VJPQVJGSYWEPEZ-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 221.26, ALogP 1.48, HBA 6, HBD 1, PSA 82.76, QED 0.85
Compound (SMILES): CC(C)Cn1cc(C#N)nc1-c1nonc1N
InChIKey: RIQVGHLUYJLYMD-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 232.25, ALogP 1.04, HBA 7, HBD 1, PSA 106.55, QED 0.85
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cn3cnc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1
InChIKey: NPGXLLTWWYCRON-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity against human CXCR3 expressed in human PBMC assessed as inhibition of cell migration in response to ITAC in plasma
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 576.58, ALogP 5.18, HBA 8, HBD 0, PSA 95.14, QED 0.24
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)cn3)nc3ccccc3c2=O)cc1
InChIKey: OWCOPWKKDLXFLV-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity against human CXCR3 expressed in human PBMC assessed as inhibition of cell migration in response to ITAC in plasma
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 587.6, ALogP 5.93, HBA 7, HBD 0, PSA 90.21, QED 0.21
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1
InChIKey: BHIMXMNPLZLBIP-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity against human CXCR3 expressed in human PBMC assessed as inhibition of cell migration in response to ITAC in plasma
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 654.61, ALogP 7.55, HBA 6, HBD 0, PSA 77.32, QED 0.15
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIKey: MDUDOFNUDFFGJJ-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity against human CXCR3 expressed in human PBMC assessed as inhibition of cell migration in response to ITAC in plasma
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 620.6, ALogP 6.55, HBA 7, HBD 0, PSA 86.55, QED 0.16
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIKey: LCGLZAGQYATEKB-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity against human CXCR3 expressed in human PBMC assessed as inhibition of cell migration in response to ITAC in plasma
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 604.6, ALogP 6.67, HBA 6, HBD 0, PSA 77.32, QED 0.18
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1
InChIKey: XMRGQUDUVGRCBS-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of human recombinant CXCR3
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 605.59, ALogP 6.06, HBA 7, HBD 0, PSA 90.21, QED 0.19
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3cnccc3c2=O)cc1
InChIKey: VQPUBBVCOXCFFH-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity against human CXCR3 expressed in human PBMC assessed as inhibition of cell migration in response to ITAC in plasma
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 605.59, ALogP 6.06, HBA 7, HBD 0, PSA 90.21, QED 0.19
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cc(C)no3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1
InChIKey: APNHVWQATLNLSM-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity against human CXCR3 expressed in human PBMC assessed as inhibition of cell migration in response to ITAC in plasma
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 609.58, ALogP 5.97, HBA 8, HBD 0, PSA 103.35, QED 0.19
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(C[C@H]3CCCN3C(C)C)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1
InChIKey: NWQJFPWWHYXJHA-RCZVLFRGSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity against human CXCR3 expressed in human PBMC assessed as inhibition of cell migration in response to ITAC in plasma
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 639.69, ALogP 6.34, HBA 7, HBD 0, PSA 80.56, QED 0.19
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(C[C@@H]3CCCN3C(C)C)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1
InChIKey: NWQJFPWWHYXJHA-RDGATRHJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity against human CXCR3 expressed in human PBMC assessed as inhibition of cell migration in response to ITAC in plasma
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 639.69, ALogP 6.34, HBA 7, HBD 0, PSA 80.56, QED 0.19
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(C[C@H]3CCCN3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1
InChIKey: HDCXGXDRQPWEAJ-TZIWHRDSSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity against human CXCR3 expressed in human PBMC assessed as inhibition of cell migration in response to ITAC in plasma
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 597.61, ALogP 5.22, HBA 7, HBD 1, PSA 89.35, QED 0.27
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(CC3CCN(C)CC3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1
InChIKey: CRCUNMKTEAUDDB-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity against human CXCR3 expressed in human PBMC assessed as inhibition of cell migration in response to ITAC in plasma
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 625.67, ALogP 5.81, HBA 7, HBD 0, PSA 80.56, QED 0.22
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(C(=O)Cc3ccc(F)c(C(F)(F)F)c3)C3CCN(C(C)C)CC3)nc3ncccc3c2=O)cc1
InChIKey: BRLVSSNAGZDESC-JOCHJYFZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity against human CXCR3 expressed in human PBMC assessed as inhibition of cell migration in response to ITAC in plasma
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 639.69, ALogP 6.34, HBA 7, HBD 0, PSA 80.56, QED 0.2
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(C(=O)Cc3ccc(F)c(C(F)(F)F)c3)C3CCN(C(C)=O)CC3)nc3ncccc3c2=O)cc1
InChIKey: UMPOLIDBEYVKNE-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity against human CXCR3 expressed in human PBMC assessed as inhibition of cell migration in response to ITAC in plasma
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 639.65, ALogP 5.48, HBA 7, HBD 0, PSA 97.63, QED 0.24
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(C(=O)Cc3ccc(F)c(C(F)(F)F)c3)C3CCOCC3)nc3ncccc3c2=O)cc1
InChIKey: OKJKFRMADNUCPQ-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity against human CXCR3 expressed in human PBMC assessed as inhibition of cell migration in response to ITAC in plasma
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 598.6, ALogP 5.65, HBA 7, HBD 0, PSA 86.55, QED 0.24
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(CCS(=O)(=O)CC)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1
InChIKey: VVYFZQDLBZOECM-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity against human CXCR3 expressed in human PBMC assessed as inhibition of cell migration in response to ITAC in plasma
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 634.65, ALogP 4.9, HBA 8, HBD 0, PSA 111.46, QED 0.22
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIKey: KKZXIEYKPIMYPS-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity against human CXCR3 expressed in human PBMC assessed as inhibition of cell migration in response to ITAC in plasma
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 688.62, ALogP 5.45, HBA 8, HBD 0, PSA 111.46, QED 0.19
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3ccc[n+]([O-])c3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1
InChIKey: DMBGCHREERYYSP-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity against human CXCR3 expressed in human PBMC assessed as inhibition of cell migration in response to ITAC in plasma
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 619.6, ALogP 5.04, HBA 8, HBD 0, PSA 113.49, QED 0.16
Compound (SMILES): CNc1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
InChIKey: RMJSDWIAVCAAMH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 381.49, ALogP 4.03, HBA 8, HBD 2, PSA 79.8, QED 0.49
Compound (SMILES): CCNc1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
InChIKey: GQSJGNQPKLGYJZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 2485 nM (pChEMBL 5.610000133514404)
Descriptors: MW 395.51, ALogP 4.42, HBA 8, HBD 2, PSA 79.8, QED 0.45
Compound (SMILES): CN(C)c1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
InChIKey: VGLSCMPCDPYQTM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 1417 nM (pChEMBL 5.849999904632568)
Descriptors: MW 395.51, ALogP 4.06, HBA 8, HBD 1, PSA 71.01, QED 0.5
Compound (SMILES): CNC(=O)c1nc(NCc2cccnc2)nc2ccsc12
InChIKey: QBVQGHRDPUQNOB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 7107 nM (pChEMBL 5.150000095367432)
Descriptors: MW 299.36, ALogP 2.06, HBA 6, HBD 2, PSA 79.8, QED 0.77
Compound (SMILES): CCNC(=O)c1nc(NCc2cccnc2)nc2ccsc12
InChIKey: WSHPWYGGKQYRRF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 2516 nM (pChEMBL 5.599999904632568)
Descriptors: MW 313.39, ALogP 2.45, HBA 6, HBD 2, PSA 79.8, QED 0.76
Compound (SMILES): C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: FKUBIEWSGBVADJ-VZBPFLCRSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of CES1A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 456.67, ALogP 5.74, HBA 3, HBD 3, PSA 77.76, QED 0.46
Compound (SMILES): CC(C)NC(=O)c1nc(NCc2cccnc2)nc2ccsc12
InChIKey: CDUCLUZYLNLKKW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 327.41, ALogP 2.84, HBA 6, HBD 2, PSA 79.8, QED 0.75
Compound (SMILES): O=C(NC1CC1)c1nc(NCc2cccnc2)nc2ccsc12
InChIKey: DJXXCPVDTMEZQZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 325.4, ALogP 2.59, HBA 6, HBD 2, PSA 79.8, QED 0.75
Compound (SMILES): O=C(NC1CCCCC1)c1nc(NCc2cccnc2)nc2ccsc12
InChIKey: JTMNJBCPWGVLEV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 3093 nM (pChEMBL 5.510000228881836)
Descriptors: MW 367.48, ALogP 3.76, HBA 6, HBD 2, PSA 79.8, QED 0.72
Compound (SMILES): O=C(c1nc(NCc2cccnc2)nc2ccsc12)N1CCCC1
InChIKey: FSGMCDGLBHIDGU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 6136 nM (pChEMBL 5.210000038146973)
Descriptors: MW 339.42, ALogP 2.93, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): CC(Nc1nc(C(=O)N2CCCC2)c2sccc2n1)c1cccnc1
InChIKey: YSTPWPWIXDYZLT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 2347 nM (pChEMBL 5.630000114440918)
Descriptors: MW 353.45, ALogP 3.5, HBA 6, HBD 1, PSA 71.01, QED 0.78
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ncccc3O)cc2)no1
InChIKey: BGVQPQHIUOTLBT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding affinity to KIT
Measurement: Kd = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 395.42, ALogP 3.97, HBA 6, HBD 4, PSA 129.38, QED 0.53
Compound (SMILES): C[C@@H](Nc1nc(C(=O)N2CCCC2)c2sccc2n1)c1cccnc1
InChIKey: YSTPWPWIXDYZLT-GFCCVEGCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 353.45, ALogP 3.5, HBA 6, HBD 1, PSA 71.01, QED 0.78
Compound (SMILES): C[C@H](Nc1nc(C(=O)N2CCCC2)c2sccc2n1)c1cccnc1
InChIKey: YSTPWPWIXDYZLT-LBPRGKRZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 353.45, ALogP 3.5, HBA 6, HBD 1, PSA 71.01, QED 0.78
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3cc4ccccc4cn3)cc2)no1
InChIKey: YRUDYNCGPZHXRB-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding affinity to KIT
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 429.48, ALogP 5.42, HBA 5, HBD 3, PSA 109.15, QED 0.4
Compound (SMILES): CCN(C(=O)c1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: JSYQQBKBYKJHAO-VIFPVBQESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]noradrenaline from human NET receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 287.19, ALogP 2.82, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO)O2)c(=O)[nH]c1=O
InChIKey: GOMLCFUVZKLQCO-HTLAMOOLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin in presence of 100 mJ/cm'2 UV light by surface plasmon resonance assay
Measurement: Kd = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 4870.08
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: KXYUVZFKXATOCP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 328.84, ALogP 4.93, HBA 1, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)Nc2noc3ccccc23)C1
InChIKey: RECUJGQMLDHPOK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 335.41, ALogP 4.41, HBA 3, HBD 1, PSA 58.37, QED 0.75
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)Nc2ccncc2)C1
InChIKey: GHVKHDJQMCSVLZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 295.39, ALogP 3.67, HBA 2, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)Nc2ccc(-c3ccccc3)cc2)C1
InChIKey: SHOBDCUSXYTMQM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 370.5, ALogP 5.94, HBA 1, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: UODITNOILLXLOO-VGWDZYRESA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): CCCN(C(=O)c1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: GAOZHRLCFIUCBN-JTQLQIEISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]noradrenaline from human NET receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 301.22, ALogP 3.21, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(C)CN(C(=O)c1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: PIKCALBGLDBAKK-NSHDSACASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]noradrenaline from human NET receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 315.24, ALogP 3.45, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)N(CC(F)(F)F)[C@H]1CCNC1
InChIKey: IUTSKNRONKMGOS-QMMMGPOBSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]noradrenaline from human NET receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 341.16, ALogP 3.36, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)N(CCC1CC1)[C@H]1CCNC1
InChIKey: GZAWVIWERRSMCS-LBPRGKRZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]noradrenaline from human NET receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 327.26, ALogP 3.6, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CC(C)(C)CN(C(=O)c1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: GSMFLJBANXQXTM-NSHDSACASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]noradrenaline from human NET receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 329.27, ALogP 3.84, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)N(C1CCCC1)[C@H]1CCNC1
InChIKey: MPGDFMOXIHFZSL-LBPRGKRZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]noradrenaline from human NET receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 327.26, ALogP 3.74, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CCC(CC)N(C(=O)c1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: PMZYRKGBQBCWOA-LBPRGKRZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]noradrenaline from human NET receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 329.27, ALogP 3.99, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): N#C[C@@]1(NC(=O)[C@@H](N)Cc2cccs2)C[C@@H]1c1ccccc1
InChIKey: FUYOZZGSCQXNCB-VYDXJSESSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.41, ALogP 2.18, HBA 4, HBD 2, PSA 78.91, QED 0.89
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCc2ccc(Cl)cc2Cl)C1
InChIKey: MBEXSEUYYAPDIQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 377.32, ALogP 5.26, HBA 1, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCc2ccc(-c3ccccc3C(F)(F)F)cc2)C1
InChIKey: JAJFLSQZGKSQFF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 452.52, ALogP 6.64, HBA 1, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCc2ccc(-c3cccc(Cl)c3)cc2)C1
InChIKey: SFAHBRRRIPXYTB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 418.97, ALogP 6.27, HBA 1, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCc2ccc(-c3ccccn3)cc2)C1
InChIKey: JQJWBTBQHCLTMC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 385.51, ALogP 5.01, HBA 2, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1NS(=O)(=O)c1ccc(F)cc1
InChIKey: PBMVETGVYGTZMP-HZUKXOBISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]5-chloro-N-((2S,3R)-5,5,5-trifluoro-1-hydroxy-3-methylpentan-2-yl)thiophene-2-sulfonamide from gamma secretase in human SH-SY5Y cells by competitive binding assay
Measurement: IC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 311.42, ALogP 3.32, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: JNGZXGGOCLZBFB-IVCQMTBJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]5-chloro-N-((2S,3R)-5,5,5-trifluoro-1-hydroxy-3-methylpentan-2-yl)thiophene-2-sulfonamide from gamma secretase in human SH-SY5Y cells by competitive binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 490.51, ALogP 2.97, HBA 4, HBD 2, PSA 90.87, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: URVWBJYKWNSVGT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 482.54, ALogP 0.92, HBA 8, HBD 0, PSA 111.68, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: KNAWMKIGAFSGGS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 426.52, ALogP 1.4, HBA 6, HBD 0, PSA 93.22, QED 0.69
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIKey: FFYHJRQRUXNJJJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 449.51, ALogP 1.02, HBA 7, HBD 0, PSA 117.01, QED 0.68
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: FFJYERBPBBESEV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 458.95, ALogP 1.81, HBA 6, HBD 0, PSA 93.22, QED 0.69
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XEAOPVUAMONVLA-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 0.225 nM (pChEMBL 9.649999618530273)
Descriptors: MW 520.89, ALogP 3.92, HBA 6, HBD 1, PSA 119.39, QED 0.43
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3cc(-c4ccncc4)nn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: LCMNWMABPDVIPG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.43, ALogP 5.73, HBA 5, HBD 1, PSA 72.18, QED 0.37
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: HBYUOPZPUFKIMC-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 442.49, ALogP 1.29, HBA 6, HBD 0, PSA 93.22, QED 0.71
Compound (SMILES): O=S(=O)(c1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: SOEFEUAERZUSNF-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 442.49, ALogP 1.29, HBA 6, HBD 0, PSA 93.22, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIKey: GPCKIBUKXJHNOS-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 442.49, ALogP 1.29, HBA 6, HBD 0, PSA 93.22, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIKey: SHWNKRPMUBFWKE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of full length recombinant human N-terminal His6-tagged PKM2 expressed in Escherichia coli BL21(DE3) using PEP as substrate preincubated for 5 mins followed by substrate addition measured after 90 mins in presence of ADP by Kinase-Glo luminescence assay
Measurement: AC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 460.48, ALogP 1.43, HBA 6, HBD 0, PSA 93.22, QED 0.69