lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNc1nc(C)c(-c2ccnc(Nc3ccc(CNC(C)=O)cc3)n2)s1
InChIKey: VEJCMMPVTMQFME-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 382.49, ALogP 3.72, HBA 7, HBD 3, PSA 91.83, QED 0.58
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)s1
InChIKey: WIFHQQKDNLBDGL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 1039 nM (pChEMBL 5.980000019073486)
Descriptors: MW 367.48, ALogP 3.8, HBA 7, HBD 1, PSA 63.17, QED 0.76
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)s1
InChIKey: KLIUCXHHFFVGMK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 382.49, ALogP 3.53, HBA 8, HBD 2, PSA 75.2, QED 0.7
Compound (SMILES): CCNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)s1
InChIKey: KBXAGBWPAVTLBI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 396.52, ALogP 3.92, HBA 8, HBD 2, PSA 75.2, QED 0.65
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: OOBVFAPEUYZCPP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as inhibition of dexamethasone-induced luciferase transactivation activity after 24 hrs
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 477.48, ALogP 6, HBA 4, HBD 1, PSA 63.99, QED 0.35
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1)c1ccccc1
InChIKey: VJOBZFNFYPDFML-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as inhibition of dexamethasone-induced luciferase transactivation activity after 24 hrs
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 511.5, ALogP 6.65, HBA 4, HBD 1, PSA 63.99, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3ccc4c(cnn4-c4ccc(F)cc4)c3)c(C(F)(F)F)c2)cc1
InChIKey: GXDVOEBCFUAPIE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as inhibition of dexamethasone-induced luciferase transactivation activity after 24 hrs
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 567.61, ALogP 7.95, HBA 4, HBD 1, PSA 63.99, QED 0.22
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2ccc(-c3ccc4c(cnn4-c4ccc(F)cc4)c3)c(C(F)(F)F)c2)c(C(C)C)c1
InChIKey: LLVIFFLKXVFNND-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 637.74, ALogP 10.02, HBA 4, HBD 1, PSA 63.99, QED 0.17
Compound (SMILES): CCCCCn1ncc2c3sc(C)cc3n(C)c2c1=O
InChIKey: KAUIHQFYUNUMJO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 22537.9 nM (pChEMBL 4.650000095367432)
Descriptors: MW 289.4, ALogP 3.45, HBA 5, HBD 0, PSA 39.82, QED 0.69
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccccc3)c(=O)c1n2C
InChIKey: FFIAKGNNETUTBS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 141253.8 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 309.39, ALogP 3.31, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3cccc(F)c3)c(=O)c1n2C
InChIKey: SKDZCMVEBFLRIX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 100.7 nM (pChEMBL 7)
Descriptors: MW 327.38, ALogP 3.45, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(F)cc3)c(=O)c1n2C
InChIKey: LRLYFAGRMWKTPH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 327.38, ALogP 3.45, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccccc3Cl)c(=O)c1n2C
InChIKey: UDPMZPQSGJFGPP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 343.84, ALogP 3.96, HBA 5, HBD 0, PSA 39.82, QED 0.55
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3cccc(Cl)c3)c(=O)c1n2C
InChIKey: PTZPGPGVZDGCPX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 100.7 nM (pChEMBL 7)
Descriptors: MW 343.84, ALogP 3.96, HBA 5, HBD 0, PSA 39.82, QED 0.55
Compound (SMILES): CC(Cc1ccn(-c2ccc(O)cn2)n1)C(=O)NC1=C(C(=O)O)CC(c2cc(F)cc(F)c2)CC1
InChIKey: CGDIEFVZLOERLL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from GRP109A receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 482.49, ALogP 3.85, HBA 6, HBD 3, PSA 117.34, QED 0.47
Compound (SMILES): Cc1cc(C(F)(F)F)cc(-n2ncc(-c3ccc4cc(CCN5CCC[C@H]5C)ccc4n3)c2C)n1
InChIKey: SUZTVAUFNKMZOU-GOSISDBHSA-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 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 479.55, ALogP 6.14, HBA 5, HBD 0, PSA 46.84, QED 0.34
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3csc(-c4ccccc4)n3)ccc2c1
InChIKey: QKGFAFCTWJXMJH-GOSISDBHSA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 399.56, ALogP 6.05, HBA 4, HBD 0, PSA 29.02, QED 0.41
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3csc(-c4ccc(OCC(F)(F)F)nc4)n3)ccc2c1
InChIKey: SZALSWFXFHISRB-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 498.57, ALogP 6.39, HBA 6, HBD 0, PSA 51.14, QED 0.3
Compound (SMILES): Cc1ccc(-c2ccc(-c3ccc4cc(CCN5CCC[C@H]5C)ccc4n3)s2)s1
InChIKey: NCDVDCYFZPSORZ-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 418.63, ALogP 7.03, HBA 4, HBD 0, PSA 16.13, QED 0.35
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)NC(C)(C)C)c3ccccc23)n1
InChIKey: OKKAENUKIYEBBD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 4087 nM (pChEMBL 5.389999866485596)
Descriptors: MW 442.52, ALogP 5.45, HBA 6, HBD 3, PSA 101.06, QED 0.38
Compound (SMILES): CCNC(=O)Nc1ccc(Oc2ncccc2-c2ccnc(NC)n2)c2ccccc12
InChIKey: RETUSTLIJKZUGV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 1856 nM (pChEMBL 5.730000019073486)
Descriptors: MW 414.47, ALogP 4.67, HBA 6, HBD 3, PSA 101.06, QED 0.42
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(N)nc4C)n3)cc2)CC1
InChIKey: ZBYYPNTVDDUJTC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 409.52, ALogP 2.9, HBA 8, HBD 2, PSA 100.27, QED 0.68
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)n2)s1
InChIKey: QLNAEPZXTGNWCX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 423.55, ALogP 3.36, HBA 8, HBD 2, PSA 86.28, QED 0.65
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C)nc4C)n3)cc2)CC1
InChIKey: WMIWANZLOJYLPU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 408.53, ALogP 3.63, HBA 7, HBD 1, PSA 74.25, QED 0.71
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)n2)s1
InChIKey: ZINARMLOUXQARO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 3967 nM (pChEMBL 5.400000095367432)
Descriptors: MW 444.59, ALogP 3.04, HBA 8, HBD 1, PSA 91.32, QED 0.65
Compound (SMILES): O=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccc(F)cc2)nc1
InChIKey: LMGUUVWYFJIKCD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells by whole cell patch-clamp electrophysiology
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 370.47, ALogP 4.28, HBA 3, HBD 2, PSA 57.26, QED 0.72
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: NSEYQHXUJJGSKW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 525.53, ALogP 6.68, HBA 4, HBD 0, PSA 55.2, QED 0.24
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: UGEICSSTWXHBRN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 539.55, ALogP 7.07, HBA 4, HBD 0, PSA 55.2, QED 0.22
Compound (SMILES): CCCN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: JWWJEENUMHZSBN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 553.58, ALogP 7.46, HBA 4, HBD 0, PSA 55.2, QED 0.2
Compound (SMILES): Oc1ccccc1C[C@H](c1ccccc1)N1CCNCC1
InChIKey: SBKGLFTUHHUCII-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.39, ALogP 2.58, HBA 3, HBD 2, PSA 35.5, QED 0.9
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(Cl)cc3)c(=O)c1n2C
InChIKey: ILHYLKIQDKOBBN-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 343.84, ALogP 3.96, HBA 5, HBD 0, PSA 39.82, QED 0.55
Compound (SMILES): Cc1ccc(Cn2ncc3c4sc(C)cc4n(C)c3c2=O)cc1
InChIKey: UQLJAVZNLAIOKI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 323.42, ALogP 3.61, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(C(F)(F)F)cc3)c(=O)c1n2C
InChIKey: KAVDTTOWPCQQQQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 318.4 nM (pChEMBL 6.5)
Descriptors: MW 377.39, ALogP 4.33, HBA 5, HBD 0, PSA 39.82, QED 0.52
Compound (SMILES): COc1ccc(Cn2ncc3c4sc(C)cc4n(C)c3c2=O)cc1
InChIKey: KVSRPNXLXRZLOW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 339.42, ALogP 3.32, HBA 6, HBD 0, PSA 49.05, QED 0.58
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(F)cc3F)c(=O)c1n2C
InChIKey: WPYJTJIDVZJTNR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 345.37, ALogP 3.58, HBA 5, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3c(F)cccc3F)c(=O)c1n2C
InChIKey: ZBXCVGUUAANFDY-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 345.37, ALogP 3.58, HBA 5, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)CN(Cc2ccc(OC(C)(C)C(=O)O)cc2)Cc2ccco2)c(C)c1
InChIKey: OLAPRRPHWILKIM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at Gal4-fused mouse PPARalpha
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 450.54, ALogP 4.78, HBA 5, HBD 2, PSA 92.01, QED 0.46
Compound (SMILES): Cc1nc(-c2cccs2)sc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: ASTAPGJBBBKTEX-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 419.62, ALogP 6.42, HBA 5, HBD 0, PSA 29.02, QED 0.37
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cnc(-c4ccccc4)s3)ccc2c1
InChIKey: CRBTZFVQVOXBBO-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 399.56, ALogP 6.05, HBA 4, HBD 0, PSA 29.02, QED 0.41
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccc(-n4ccc(=O)cc4)cc3)ccc2c1
InChIKey: AFPODXVEPNVDCE-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 409.53, ALogP 5.08, HBA 4, HBD 0, PSA 38.13, QED 0.46
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccc(N4CCCCC4)cc3)ccc2c1
InChIKey: ZKIWXUBGHCOMER-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 399.58, ALogP 5.92, HBA 3, HBD 0, PSA 19.37, QED 0.53
Compound (SMILES): CC1CCN(c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)CC1
InChIKey: YAOWUNOWVQEGOW-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 337.51, ALogP 4.5, HBA 3, HBD 0, PSA 19.37, QED 0.82
Compound (SMILES): CC(C)N(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: STMSGZQNLAWSTI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity after 24 hrs
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 553.58, ALogP 7.45, HBA 4, HBD 0, PSA 55.2, QED 0.21
Compound (SMILES): CCCCN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: HREMNIGLVBCLQV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.61, ALogP 7.85, HBA 4, HBD 0, PSA 55.2, QED 0.18
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: DXBJGDVBQPEMOB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.53, ALogP 6.79, HBA 4, HBD 1, PSA 63.99, QED 0.25
Compound (SMILES): CC(C)Oc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: HSRUEFWMMBYMIL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.47, ALogP 3.66, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): c1ccc(C(Cc2ccccc2OC2CC2)N2CCNCC2)cc1
InChIKey: NSVJPFSJIISEIG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 322.45, ALogP 3.42, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): c1ccc(C(Cc2ccccc2OCC2CC2)N2CCNCC2)cc1
InChIKey: AQGRUVIDIWOMIH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 336.48, ALogP 3.66, HBA 3, HBD 1, PSA 24.5, QED 0.83
Compound (SMILES): c1ccc(C(Cc2cccc3c2OCC3)N2CCNCC2)cc1
InChIKey: JLTIELDULXFJCW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 308.43, ALogP 2.81, HBA 3, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): FC(F)Oc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: VCVDPONUNCPTCQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 332.39, ALogP 3.48, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3cccc(F)c3F)c(=O)c1n2C
InChIKey: HCQNYJDVPCTEMQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 345.37, ALogP 3.58, HBA 5, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3c(F)cccc3Cl)c(=O)c1n2C
InChIKey: SHVSKAPAJUEYRS-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 361.83, ALogP 4.1, HBA 5, HBD 0, PSA 39.82, QED 0.54
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(F)c(F)c3F)c(=O)c1n2C
InChIKey: NOZQDFSANILJNV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 712.7 nM (pChEMBL 6.150000095367432)
Descriptors: MW 363.36, ALogP 3.72, HBA 5, HBD 0, PSA 39.82, QED 0.51
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3c(F)c(F)cc(F)c3F)c(=O)c1n2C
InChIKey: PYWNMCQNRVDUCK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 252.9 nM (pChEMBL 6.599999904632568)
Descriptors: MW 381.35, ALogP 3.86, HBA 5, HBD 0, PSA 39.82, QED 0.39
Compound (SMILES): Cc1cc(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)nc(-c2ccccc2)n1
InChIKey: PDKGFOSJNKVHSS-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 408.55, ALogP 5.69, HBA 4, HBD 0, PSA 41.91, QED 0.43
Compound (SMILES): COc1ncc(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cn1
InChIKey: SRXOZHFYOQRTMB-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 348.45, ALogP 3.73, HBA 5, HBD 0, PSA 51.14, QED 0.7
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cncnc3)ccc2c1
InChIKey: IBAYEFUGCWIWRD-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 318.42, ALogP 3.72, HBA 4, HBD 0, PSA 41.91, QED 0.74
Compound (SMILES): CC(C)S(=O)(=O)Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: MZSMYRLAADFCTA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.48, ALogP 6, HBA 4, HBD 1, PSA 63.99, QED 0.36
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIKey: CUAQXNPFHHZWMK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 595.5, ALogP 7.55, HBA 5, HBD 1, PSA 73.22, QED 0.21
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc(-c3ccc4c(cnn4-c4ccc(F)cc4)c3)c(C(F)(F)F)c2)c1
InChIKey: ZAMZOCCQUCFOFO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity after 24 hrs
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 541.53, ALogP 6.66, HBA 5, HBD 1, PSA 73.22, QED 0.24
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIKey: QUSYRLKUNDKEBI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity after 24 hrs
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 579.5, ALogP 7.67, HBA 4, HBD 1, PSA 63.99, QED 0.22
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1)c1ccsc1
InChIKey: YDGNXSOLWOOFRO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity after 24 hrs
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 517.53, ALogP 6.71, HBA 5, HBD 1, PSA 63.99, QED 0.26
Compound (SMILES): COc1c(F)cccc1CC(c1ccccc1)N1CCNCC1
InChIKey: RANMCMHHAKTCAZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 314.4, ALogP 3.02, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): COc1cccc(F)c1CC(c1ccccc1)N1CCNCC1
InChIKey: FWSGTPZWDAUURJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 314.4, ALogP 3.02, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): Fc1cccc(OC(F)F)c1CC(c1ccccc1)N1CCNCC1
InChIKey: FNRNKAMBXVROAU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 350.38, ALogP 3.62, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): COc1ccccc1CC(c1ccccc1F)N1CCNCC1
InChIKey: CLUGYQSXBJPTPD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.4, ALogP 3.02, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): COc1ccccc1CC(c1cccc(F)c1)N1CCNCC1
InChIKey: WHMNJJQFCNBWSW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 > 22500 nM (pChEMBL 4.6479997634887695)
Descriptors: MW 314.4, ALogP 3.02, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): COc1ccccc1CC(c1ccc(F)cc1)N1CCNCC1
InChIKey: FGLZNYXYSDQEEU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.4, ALogP 3.02, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(C(F)(F)F)cc3F)c(=O)c1n2C
InChIKey: GRPGTKQXMLJTDC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 395.38, ALogP 4.46, HBA 5, HBD 0, PSA 39.82, QED 0.47
Compound (SMILES): COc1ccc(Cn2ncc3c4sc(C)cc4n(C)c3c2=O)cc1F
InChIKey: AMSOYQJUEOSAIM-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 357.41, ALogP 3.45, HBA 6, HBD 0, PSA 49.05, QED 0.56
Compound (SMILES): COc1cccc(Cn2ncc3c4sc([S+](C)[O-])cc4n(C)c3c2=O)c1
InChIKey: MORBXZMIXGYQDB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 387.49, ALogP 2.74, HBA 7, HBD 0, PSA 72.11, QED 0.5
Compound (SMILES): Cc1ccc(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)c(C)n1
InChIKey: JOIFHKHDGMJBSY-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.49, ALogP 4.94, HBA 3, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3c(O)ccnc3C(F)(F)F)ccc2c1
InChIKey: SWRFDYJXSAYWRI-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.43, ALogP 5.05, HBA 4, HBD 1, PSA 49.25, QED 0.66
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cnccn3)ccc2c1
InChIKey: YKMNHKUFLWUPJX-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 318.42, ALogP 3.72, HBA 4, HBD 0, PSA 41.91, QED 0.74
Compound (SMILES): Fc1ccccc1C(Cc1ccccc1OC(F)F)N1CCNCC1
InChIKey: FCEXIPULXFOGIW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 350.38, ALogP 3.62, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): Fc1cccc(C(Cc2ccccc2OC(F)F)N2CCNCC2)c1
InChIKey: BGJYOLBNUMRPNE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 350.38, ALogP 3.62, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): Fc1ccc(C(Cc2ccccc2OC(F)F)N2CCNCC2)cc1
InChIKey: IAMMWWXBTYJBCX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 350.38, ALogP 3.62, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): Fc1ccccc1C(Cc1ccccc1OC(F)(F)F)N1CCNCC1
InChIKey: WARUECLCXNMKJR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 368.37, ALogP 3.91, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): Fc1cccc(C(Cc2ccccc2OC(F)(F)F)N2CCNCC2)c1
InChIKey: LRKGVRWKYSKWQW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 368.37, ALogP 3.91, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccccc1)NO
InChIKey: VQLQZMGNGMOMPU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 293.32, ALogP 1.19, HBA 4, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3csc(-c4cc(Cl)nc(Cl)c4)n3)ccc2c1
InChIKey: YWCCLBBMFRWYOU-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 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 469.44, ALogP 6.75, HBA 5, HBD 0, PSA 41.91, QED 0.3
Compound (SMILES): Cc1nc(C)c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)s1
InChIKey: BQISWHWVPNTPCD-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 351.52, ALogP 5, HBA 4, HBD 0, PSA 29.02, QED 0.66
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cccnc3)ccc2c1
InChIKey: IZBJOJGYBUOZPU-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 317.44, ALogP 4.32, HBA 3, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccncc3)ccc2c1
InChIKey: BYTPONDKUKDMDH-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.44, ALogP 4.32, HBA 3, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccc(Cl)nc3)ccc2c1
InChIKey: IVVRZZSSLSFZID-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 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 351.88, ALogP 4.98, HBA 3, HBD 0, PSA 29.02, QED 0.62
Compound (SMILES): CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O
InChIKey: OIFBYCGNUDQJBL-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.44, ALogP 1.86, HBA 4, HBD 2, PSA 72.88, QED 0.84
Compound (SMILES): CNC[C@H](O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: PHSDSMUCNUCJGQ-CYBMUJFWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 365.43, ALogP 2, HBA 4, HBD 2, PSA 72.88, QED 0.82
Compound (SMILES): CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: PHSDSMUCNUCJGQ-ZDUSSCGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells assessed as inhibition of norepinephrine uptake
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 365.43, ALogP 2, HBA 4, HBD 2, PSA 72.88, QED 0.82
Compound (SMILES): Cc1ccc(SC(CC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIKey: IEIVEWHOYWOARU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 314.41, ALogP 4.12, HBA 3, HBD 1, PSA 54.37, QED 0.64
Compound (SMILES): Fc1ccc(C(Cc2ccccc2OC(F)(F)F)N2CCNCC2)cc1
InChIKey: SQSFWPVYWBTHEX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 368.37, ALogP 3.91, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): Cc1ccc(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cn1
InChIKey: ODNFIZWBPRWOLE-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 331.46, ALogP 4.63, HBA 3, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: LQLTVDHLUGEPRE-QGZVFWFLSA-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 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 341.46, ALogP 4.8, HBA 3, HBD 0, PSA 39.92, QED 0.68
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2ncccc2c1
InChIKey: HUQYUKHHFHNJRR-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 240.35, ALogP 3.26, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(C3CC3)ccc2c1
InChIKey: HRMBWUJLMDNIED-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 280.42, ALogP 4.14, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): C[C@H](NC(=O)c1cccc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: TWQIOOHEKFFYJQ-INIZCTEOSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from human prostanoid IP receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 432.91, ALogP 5.53, HBA 3, HBD 2, PSA 71.33, QED 0.42
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc(Br)cc1)NO
InChIKey: RVWKGSCHYRXCNC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 372.22, ALogP 1.95, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): Cc1cc(OCCCN2CC3CCCNC3C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: VORZMLWIEYTBEN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Antagonist activity at mouse histamine H4 receptor in SK-N-MC cells assessed as inhibition of forskolin-stimulated cAMP release preincubated for 10 mins before forskolin challenge
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 422.55, ALogP 4.44, HBA 4, HBD 2, PSA 53.18, QED 0.58
Compound (SMILES): Cc1cc(OCCCN2C[C@H]3CCCN[C@H]3C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: VORZMLWIEYTBEN-JPYJTQIMSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [125I]APT from human recombinant histamine H2 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.55, ALogP 4.44, HBA 4, HBD 2, PSA 53.18, QED 0.58
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(C(C)(C)C)ccc2c1
InChIKey: SNWGSQTYVCUKGJ-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 296.46, ALogP 4.56, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): Cc1n[nH]c(C)c1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: VRYZIAQDGOAPGT-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 334.47, ALogP 4.27, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cnn1C
InChIKey: DTNZMCVNYXFSAS-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 334.47, ALogP 3.97, HBA 4, HBD 0, PSA 33.95, QED 0.72
Compound (SMILES): C[C@H](NC(=O)c1cccc2c(Cl)cn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: RMUKIVLVEMOFHB-HNNXBMFYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human Prostanoid DP2 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 930 nM (pChEMBL 6.0320000648498535)
Descriptors: MW 467.35, ALogP 6.19, HBA 3, HBD 2, PSA 71.33, QED 0.36
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: LFJXCZVMRYLIQY-HNNXBMFYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from human prostanoid IP receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 110 nM (pChEMBL 6.959000110626221)
Descriptors: MW 467.35, ALogP 6.19, HBA 3, HBD 2, PSA 71.33, QED 0.36
Compound (SMILES): C[C@H](NC(=O)c1cc(F)cc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: UCTQPNSFBJKPRX-HNNXBMFYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from human prostanoid IP receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 504 nM (pChEMBL 6.297999858856201)
Descriptors: MW 450.9, ALogP 5.67, HBA 3, HBD 2, PSA 71.33, QED 0.4
Compound (SMILES): Cc1n[nH]cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: RXMDPWZLESOEDF-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 320.44, ALogP 3.96, HBA 3, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccn[nH]3)ccc2c1
InChIKey: MNBLFGKPLGBLBJ-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 306.41, ALogP 3.65, HBA 3, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cn[nH]c3)ccc2c1
InChIKey: CBYMJXSYCPSHQC-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 306.41, ALogP 3.65, HBA 3, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): CNC[C@@H](O)CCN1c2ccccc2N(c2cc(F)ccc2F)S1(=O)=O
InChIKey: UJEHPOIYQOLYRD-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 383.42, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.8
Compound (SMILES): CNC[C@@H](O)CCN1c2ccccc2N(c2c(F)cccc2F)S1(=O)=O
InChIKey: KCQQWPYAESYXHU-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.42, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.8
Compound (SMILES): C[C@H](NC(=O)c1cccc2ccn(Cc3cccc(C(F)(F)F)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: OJSYHQJJZVGGBN-INIZCTEOSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from human prostanoid IP receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 785 nM (pChEMBL 6.105000019073486)
Descriptors: MW 466.46, ALogP 5.9, HBA 3, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): C[C@H](NC(=O)c1cccc2ccn(Cc3cc(Cl)cc(OC(F)(F)F)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: HQCZRLVYPNLNQN-HNNXBMFYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from human prostanoid IP receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 516.9, ALogP 6.43, HBA 4, HBD 2, PSA 80.56, QED 0.3
Compound (SMILES): C[C@H](NC(=O)c1cccc2ccn(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1
InChIKey: UINDZFWNNOYDTP-INIZCTEOSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from human prostanoid IP receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 580 nM (pChEMBL 6.236999988555908)
Descriptors: MW 466.46, ALogP 5.9, HBA 3, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cc2ccn(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1
InChIKey: GRRCVJJBAWZRGZ-HNNXBMFYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from human prostanoid IP receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 100 nM (pChEMBL 7)
Descriptors: MW 500.9, ALogP 6.55, HBA 3, HBD 2, PSA 71.33, QED 0.32
Compound (SMILES): Cc1nc(C)c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)o1
InChIKey: BZUOLQNPHMFGPW-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.45, ALogP 4.53, HBA 4, HBD 0, PSA 42.16, QED 0.7
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cc(Br)no3)ccc2c1
InChIKey: RLDOROHJMZJOFY-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 386.29, ALogP 4.68, HBA 4, HBD 0, PSA 42.16, QED 0.65
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3nccs3)ccc2c1
InChIKey: UHGSEJDZVOPSFT-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 323.46, ALogP 4.39, HBA 4, HBD 0, PSA 29.02, QED 0.71