lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CCc2ccc(OCCN3CCN(c4cccc5[nH]c(=O)oc45)CC3)cc2N1
InChIKey: DSJIJDFJKQAXLN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram form human SRET by liquid scintillation counting
Measurement: Ki = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 408.46, ALogP 2.21, HBA 6, HBD 2, PSA 90.81, QED 0.67
Compound (SMILES): O=C1CCc2ccc(OCCCN3CCN(c4cccc5[nH]c(=O)oc45)CC3)cc2N1
InChIKey: RZHBTLSHMLRZGG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram form human SRET by liquid scintillation counting
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 422.49, ALogP 2.6, HBA 6, HBD 2, PSA 90.81, QED 0.59
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5[nH]c(=O)oc45)CC3)cc2N1
InChIKey: AYFPLBIYHZLNPS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram form human SRET by liquid scintillation counting
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 436.51, ALogP 2.99, HBA 6, HBD 2, PSA 90.81, QED 0.55
Compound (SMILES): O=C1CCc2ccc(CC3CCN(C[C@@H]4COc5c(ccc6c5CC(=O)N6)O4)CC3)cc2N1
InChIKey: VJQGVOVLQSAUIL-LJQANCHMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram form human SRET by liquid scintillation counting
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 447.54, ALogP 3.16, HBA 5, HBD 2, PSA 79.9, QED 0.75
Compound (SMILES): Nc1nc(-c2cccs2)c2c(n1)-c1ccccc1C2=O
InChIKey: DGMVPMHRQUKVSX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 279.32, ALogP 3, HBA 5, HBD 1, PSA 68.87, QED 0.58
Compound (SMILES): Nc1nc(-c2nccs2)c2c(n1)-c1ccccc1C2=O
InChIKey: CDCCTZJZHTUCLT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 280.31, ALogP 2.39, HBA 6, HBD 1, PSA 81.76, QED 0.58
Compound (SMILES): Nc1nc(-c2ccncc2)c2c(n1)-c1ccccc1C2=O
InChIKey: QRBNCOAMNHUQFV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 274.28, ALogP 2.33, HBA 5, HBD 1, PSA 81.76, QED 0.58
Compound (SMILES): Nc1nc(-c2ccc(Cl)cc2)c2c(n1)-c1ccccc1C2=O
InChIKey: OFUMHZAEMLRAEP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 307.74, ALogP 3.59, HBA 4, HBD 1, PSA 68.87, QED 0.58
Compound (SMILES): COc1cccc(-c2nc(N)nc3c2C(=O)c2ccccc2-3)c1
InChIKey: OSLAUUGEAJFDHJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 303.32, ALogP 2.95, HBA 5, HBD 1, PSA 78.1, QED 0.62
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2)c1
InChIKey: KDRUCCZCGHVXGH-QAXCHELISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 656.8, ALogP 3.9, HBA 6, HBD 3, PSA 119.05, QED 0.26
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccccc3C)CCN2)c1
InChIKey: ZDGZBDSYGPHAJS-PZWMIYICSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 670.82, ALogP 4.21, HBA 6, HBD 3, PSA 119.05, QED 0.25
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccc(C)c3)CCN2)c1
InChIKey: PHORKLGJZXCIDK-DSPMFFIESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 670.82, ALogP 4.21, HBA 6, HBD 3, PSA 119.05, QED 0.25
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)CCN2)c1
InChIKey: JYPSWKIBLIGHIH-DSPMFFIESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 670.82, ALogP 4.21, HBA 6, HBD 3, PSA 119.05, QED 0.25
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccc(Cl)c3)CCN2)c1
InChIKey: KTTSFFUKOFPITO-QAXCHELISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 691.24, ALogP 4.55, HBA 6, HBD 3, PSA 119.05, QED 0.24
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)CCN2)c1
InChIKey: UGPIQABPMNKODT-QAXCHELISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 691.24, ALogP 4.55, HBA 6, HBD 3, PSA 119.05, QED 0.24
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccc(OC)c3)CCN2)c1
InChIKey: USGZVKLJVKRSOK-DSPMFFIESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 686.82, ALogP 3.91, HBA 7, HBD 3, PSA 128.28, QED 0.23
Compound (SMILES): COc1ccc(OC(=O)N[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIKey: XNHMRQTVHXPYQE-XOKHGSTOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as intracellular calcium stimulation
Measurement: EC50 = 53800 nM (pChEMBL 4.269999980926514)
Descriptors: MW 305.42, ALogP 4.24, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: QZKRGSZFPSVKGV-IVNQQCGBSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as intracellular calcium stimulation
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 332.53, ALogP 4.72, HBA 1, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)NCCc1cc2cc(O)ccc2[nH]1
InChIKey: LYSKZSZXKTWRSM-HEFCMCLBSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as intracellular calcium stimulation
Measurement: EC50 = 52200 nM (pChEMBL 4.28000020980835)
Descriptors: MW 357.5, ALogP 4.18, HBA 2, HBD 4, PSA 77.15, QED 0.65
Compound (SMILES): COc1cc(CNC(=O)N[C@@H]2C[C@H](C)CC[C@H]2C(C)C)ccc1O
InChIKey: CJWPIYNBDPZTMW-VNQPRFMTSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as intracellular calcium stimulation
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 334.46, ALogP 3.66, HBA 3, HBD 3, PSA 70.59, QED 0.77
Compound (SMILES): CC(C)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(C)(=O)=O)c2)c1
InChIKey: ISMQLWMZRUKHEF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta ligand binding domain in HuH7 cells by Gal4 transactivation assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 469.53, ALogP 7.11, HBA 3, HBD 0, PSA 47.03, QED 0.32
Compound (SMILES): CCS(=O)(=O)c1cccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: VJEBBKVWKHODQJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta ligand binding domain in HuH7 cells by Gal4 transactivation assay
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 441.47, ALogP 6.38, HBA 3, HBD 0, PSA 47.03, QED 0.37
Compound (SMILES): CCS(=O)(=O)c1cccc(-c2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: JVIDKHNOLQEIJP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta ligand binding domain in HuH7 cells by Gal4 transactivation assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 455.5, ALogP 6.69, HBA 3, HBD 0, PSA 47.03, QED 0.34
Compound (SMILES): Cc1ccc(-c2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)cc1S(C)(=O)=O
InChIKey: APHRFSGOWKZUGE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta ligand binding domain in HuH7 cells by Gal4 transactivation assay
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 455.5, ALogP 6.61, HBA 3, HBD 0, PSA 47.03, QED 0.35
Compound (SMILES): O=c1ccn2c(-c3ccc(F)cc3F)cccc2c1-c1c(F)cccc1F
InChIKey: FMRNKJBMXLVUBM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK-499 from human ERG in HEK293 cells
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 369.32, ALogP 5.19, HBA 2, HBD 0, PSA 21.48, QED 0.45
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2ccc(F)c(S(C)(=O)=O)c2)c1
InChIKey: BKINFWHEJAZZTL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta ligand binding domain in HuH7 cells by Gal4 transactivation assay
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 459.46, ALogP 6.44, HBA 3, HBD 0, PSA 47.03, QED 0.33
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cc(S(C)(=O)=O)c(F)cc2F)c1
InChIKey: GKRQECRQGLCHTJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta ligand binding domain in HuH7 cells by Gal4 transactivation assay
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 477.45, ALogP 6.58, HBA 3, HBD 0, PSA 47.03, QED 0.25
Compound (SMILES): CS(=O)(=O)c1cc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)ccc1F
InChIKey: QIFYDQQBXMOQLW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta ligand binding domain in HuH7 cells by Gal4 transactivation assay
Measurement: EC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 445.44, ALogP 6.13, HBA 3, HBD 0, PSA 47.03, QED 0.36
Compound (SMILES): NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
InChIKey: BNQDCRGUHNALGH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.25, ALogP -1.76, HBA 7, HBD 7, PSA 148.07, QED 0.24
Compound (SMILES): Cc1nnc(-c2cc(F)c(-c3c(=O)ccn4c(-c5ccc(F)cc5F)cccc34)c(F)c2)o1
InChIKey: PKMRZFDBYNHTBY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUI1
Assay: Inhibition of mouse p38beta assessed as reduction in GST-ATF2 substrate phosphorylation by SPA assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 451.38, ALogP 5.55, HBA 5, HBD 0, PSA 60.4, QED 0.34
Compound (SMILES): C[C@H](O)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KZMKLVLLHNILJL-REZIECOHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length HDAC3 expressed in HEK293 cells after 15 mins by fluorescence assay
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 629.76, ALogP 2.31, HBA 6, HBD 5, PSA 160.7, QED 0.2
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: PIMIPFAKNGYRFN-GGDWOXKFSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length HDAC3 expressed in HEK293 cells after 15 mins by fluorescence assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 599.69, ALogP 2.22, HBA 5, HBD 5, PSA 160.7, QED 0.24
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)NO
InChIKey: OHPVTQHZRUJEEL-LAJGZZDBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length HDAC6 expressed in HEK293 cells after 15 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 616.72, ALogP 1.87, HBA 6, HBD 6, PSA 172.73, QED 0.12
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)NO
InChIKey: DAMGSDKDFKQTGM-GCXHJFECSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 catalytic domain expressed in Escherichia coli after 15 mins by fluorescence assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 655.76, ALogP 2.35, HBA 6, HBD 7, PSA 188.52, QED 0.08
Compound (SMILES): CS(=O)(=O)c1cc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c(F)cc1F
InChIKey: UWFHFVAFWATDDO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta ligand binding domain in HuH7 cells by Gal4 transactivation assay
Measurement: EC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 463.43, ALogP 6.27, HBA 3, HBD 0, PSA 47.03, QED 0.27
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cccnc1Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIKey: ZXWBEPIEIMDBRM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 475.43, ALogP 6.16, HBA 5, HBD 3, PSA 91.93, QED 0.27
Compound (SMILES): Cc1nnc(-c2ccc(F)c(-c3c(=O)ccn4c(-c5ccc(F)cc5F)cccc34)c2)o1
InChIKey: ZYKJSUCBSIXJDQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha after 3 hrs by SPA method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 433.39, ALogP 5.41, HBA 5, HBD 0, PSA 60.4, QED 0.38
Compound (SMILES): CN1CCN(CC(c2cccc(Cl)c2)C2(O)CCCCC2)CC1
InChIKey: GRUIIAQNNWQJPW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 form human DAT expressed in CHO cell membranes
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 336.91, ALogP 3.37, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): O=C([C@H]1C[C@H](Oc2cccc(F)c2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: XAQNCLSQQYEQMI-RBUKOAKNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 361.46, ALogP 2.02, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): O=C([C@H]1C[C@H](Oc2ccc(F)cc2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: RKXDBMQRODRNSK-RBUKOAKNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 361.46, ALogP 2.02, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): O=C([C@H]1C[C@H](Oc2ccc(Cl)cc2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: OQKSKCQEXCCVNW-RBUKOAKNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 377.92, ALogP 2.54, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: ITAOFSSOVNYZCS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membranes
Measurement: Ki = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 374.39, ALogP 2.96, HBA 7, HBD 1, PSA 107.77, QED 0.46
Compound (SMILES): Cc1ccc(-c2nc(C(=O)Nc3ccccn3)c3n2CCCCC3)cc1
InChIKey: KYSFTXJTWSDCSC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells after 180 mins by beta scintillation counting
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 346.43, ALogP 4.23, HBA 4, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1
InChIKey: QSWCWEZCOFJLMS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.72, ALogP 4.31, HBA 3, HBD 1, PSA 71.82, QED 0.58
Compound (SMILES): O=C([C@H]1C[C@H](Oc2cccc(Cl)c2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: CYVDMGAAGFJWCN-RBUKOAKNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 377.92, ALogP 2.54, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): N#Cc1ccc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CCC4)CC3)C2)cc1
InChIKey: DCLRBWCBZZADCC-VQTJNVASSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 368.48, ALogP 1.75, HBA 5, HBD 1, PSA 68.6, QED 0.88
Compound (SMILES): O=C([C@H]1C[C@H](Oc2ccc(F)cc2)CN1)N1CCCN(C2CCCC2)CC1
InChIKey: NMGQVIBOWRVISE-VQTJNVASSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 375.49, ALogP 2.41, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): N#Cc1ccc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CCCC4)CC3)C2)cc1
InChIKey: DZMJATAIFBTELK-LEWJYISDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 382.51, ALogP 2.14, HBA 5, HBD 1, PSA 68.6, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc(SCCc2c[nH]cn2)cc1
InChIKey: PQPVHIHIJVIEQG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Inhibition of beta2 adrenergic receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 260.41, ALogP 4.04, HBA 2, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): CC(=O)N1C[C@@H](Oc2ccc(F)cc2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIKey: UIGWTXCWWHYDSX-LEWJYISDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 403.5, ALogP 2.28, HBA 4, HBD 0, PSA 53.09, QED 0.77
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(=O)o2)cc1
InChIKey: XLHIYUYCSMZCCC-VMPITWQZSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 258.27, ALogP 2.83, HBA 4, HBD 0, PSA 48.67, QED 0.85
Compound (SMILES): CC(=O)N1C[C@@H](Oc2cccc(F)c2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIKey: USNNNBJEPXKOFF-LEWJYISDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 403.5, ALogP 2.28, HBA 4, HBD 0, PSA 53.09, QED 0.77
Compound (SMILES): COc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
InChIKey: XNTDNBYHJFCUMA-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 295.39, ALogP 4.24, HBA 4, HBD 1, PSA 39.08, QED 0.76
Compound (SMILES): COc1cc(NCc2ccccc2)c2ncn(Cc3ccccc3)c2c1
InChIKey: LGTPPQUVUKTIPV-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 343.43, ALogP 4.71, HBA 4, HBD 1, PSA 39.08, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccccc1)C2=O
InChIKey: OBFNEZPGJGVGGN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 479.67, ALogP 7.65, HBA 4, HBD 1, PSA 83.13, QED 0.14
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1CCC(=O)O
InChIKey: SMNCEXHPBATBIT-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Antagonist activity at FLAG-tagged human BLT2 receptor expressed in HEK293 cells assessed as inhibition of LTB4-stimulated calcium mobilization preincubated for 10 mins before LTB4 challenge
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 580.72, ALogP 8.46, HBA 4, HBD 2, PSA 93.06, QED 0.11
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccncc3)cc(-c3ccncc3)c2)c1CCC(=O)O
InChIKey: HCBQJHASLYAXLH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 by LC/MS method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 582.7, ALogP 7.25, HBA 6, HBD 2, PSA 118.84, QED 0.12
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)n2)c1CCC(=O)O
InChIKey: IQMZIBZJCFEUSM-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Antagonist activity at FLAG-tagged human BLT2 receptor expressed in HEK293 cells assessed as inhibition of LTB4-stimulated calcium mobilization preincubated for 10 mins before LTB4 challenge
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 581.71, ALogP 7.86, HBA 5, HBD 2, PSA 105.95, QED 0.12
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccsc3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
InChIKey: SRPFDFNVILUDAI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 by LC/MS method
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 630.76, ALogP 8.25, HBA 7, HBD 2, PSA 111.52, QED 0.11
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3cccc(F)c3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
InChIKey: NMNJWRKGTYNGSA-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Antagonist activity at FLAG-tagged human BLT2 receptor expressed in HEK293 cells assessed as inhibition of LTB4-stimulated calcium mobilization preincubated for 10 mins before LTB4 challenge
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 642.72, ALogP 8.33, HBA 6, HBD 2, PSA 111.52, QED 0.1
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccc4c(c3)OCO4)cc(-c3ccccc3F)c2)c1CCC(=O)O
InChIKey: WMYNTTGGSSIVHK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 by fluorescence method
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 642.72, ALogP 8.33, HBA 6, HBD 2, PSA 111.52, QED 0.1
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCC(=O)O
InChIKey: WGCJJIBXHZNEPP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in bicalutamide-resistant human LNCAP cells assessed as effect on cell proliferation after 6 days
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 399.39, ALogP 3.15, HBA 4, HBD 1, PSA 84.64, QED 0.77
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCC(N)=O
InChIKey: YRDDIJIKMMSBNF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in bicalutamide-resistant human LNCAP cells assessed as effect on cell proliferation after 6 days
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 398.41, ALogP 2.55, HBA 4, HBD 1, PSA 90.43, QED 0.77
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCNC(N)=O
InChIKey: NMUNEMBHFZAION-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in bicalutamide-resistant human LNCAP cells assessed as effect on cell proliferation after 6 days
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 413.43, ALogP 2.35, HBA 4, HBD 2, PSA 102.46, QED 0.57
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCNS(N)(=O)=O
InChIKey: DNOXQXMQZDSJQU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in bicalutamide-resistant human LNCAP cells assessed as effect on cell proliferation after 6 days
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 449.48, ALogP 1.47, HBA 5, HBD 2, PSA 119.53, QED 0.5
Compound (SMILES): CC1(C)c2ccc(NC3NC=Nc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2C(C)(C)N1[O]
InChIKey: BJSBFRGJDVEFKI-UNZAHYKDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 457.51, ALogP 1, HBA 10, HBD 5, PSA 147.3, QED 0.46
Compound (SMILES): CC1(C)NC(C)(C)c2cc(NC3NC=Nc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc21
InChIKey: HRXAFROOQYQSCE-UNZAHYKDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 442.52, ALogP 0.94, HBA 10, HBD 6, PSA 136.19, QED 0.41
Compound (SMILES): CC1(C)c2ccc(CNC3NC=Nc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2C(C)(C)N1[O]
InChIKey: JMGSSIAPORGMMB-IWRBAUHTSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 471.54, ALogP 0.68, HBA 10, HBD 5, PSA 147.3, QED 0.43
Compound (SMILES): CC1(C)CC(NC2NC=Nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC(C)(C)N1[O]
InChIKey: GOLPTRLLAZQUIY-CMBQYPFVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique
Measurement: Ki = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 423.49, ALogP -0.29, HBA 10, HBD 5, PSA 147.3, QED 0.44
Compound (SMILES): O=c1c2ccccc2nc2n1-c1ccccc1/C2=N\O
InChIKey: PMNWPSRSXHKOQI-GHRIWEEISA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to human partial length JNK3 (V28 to Q422 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 263.26, ALogP 1.93, HBA 5, HBD 1, PSA 67.48, QED 0.39
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCS(N)(=O)=O
InChIKey: MLNAKMJELBHZJF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in bicalutamide-resistant human LNCAP cells assessed as effect on cell proliferation after 6 days
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 434.47, ALogP 1.97, HBA 5, HBD 1, PSA 107.5, QED 0.71
Compound (SMILES): CNS(=O)(=O)CCCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C
InChIKey: AGSCTHMUNVWIEG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in bicalutamide-resistant human LNCAP cells assessed as effect on cell proliferation after 6 days
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 448.49, ALogP 2.23, HBA 5, HBD 1, PSA 93.51, QED 0.67
Compound (SMILES): CC1(C)CC(NC2NC=Nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC(C)(C)N1
InChIKey: DKHRDORZFAVWEL-CMBQYPFVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.5, ALogP -0.34, HBA 10, HBD 6, PSA 136.19, QED 0.4
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc5c(c4)C(C)(C)N([O])C5(C)C)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RYAYBBPBSNJSLU-GRXQJBFDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 482.52, ALogP 1.07, HBA 10, HBD 4, PSA 157.56, QED 0.43
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccccc1c2=O
InChIKey: UXBGZQXHNVNPFT-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 1049 nM (pChEMBL 5.980000019073486)
Descriptors: MW 266.23, ALogP 2.07, HBA 4, HBD 0, PSA 51.96, QED 0.49
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCS(N)(=O)=O
InChIKey: PPVKMZOFNGBPFQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in bicalutamide-resistant human LNCAP cells assessed as effect on cell proliferation after 6 days
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 420.44, ALogP 1.58, HBA 5, HBD 1, PSA 107.5, QED 0.74
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCS(N)(=O)=O
InChIKey: CKUVUKJYCLTZAY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in bicalutamide-resistant human LNCAP cells assessed as effect on cell proliferation after 6 days
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 448.49, ALogP 2.36, HBA 5, HBD 1, PSA 107.5, QED 0.53
Compound (SMILES): Cc1cc(N2C(=O)C(C)(C)N(CCCS(N)(=O)=O)C2=S)ccc1C#N
InChIKey: PSPOUNBCWIUTOP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in bicalutamide-resistant human LNCAP cells assessed as effect on cell proliferation after 6 days
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 380.5, ALogP 1.26, HBA 5, HBD 1, PSA 107.5, QED 0.77
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc5c(c4)C(C)(C)NC5(C)C)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WSXFELUJSOZSPT-GRXQJBFDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 467.53, ALogP 1.01, HBA 10, HBD 5, PSA 146.45, QED 0.38
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc5c(c4)C(C)(C)N([O])C5(C)C)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FXBJQBUVNXULAF-RQXXJAGISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 496.55, ALogP 0.93, HBA 10, HBD 4, PSA 157.56, QED 0.4
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CC(C)(C)N([O])C(C)(C)C4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JMKDQUHFXVFAMP-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique
Measurement: Ki = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 448.5, ALogP -0.03, HBA 10, HBD 4, PSA 157.56, QED 0.5
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CC(C)(C)NC(C)(C)C4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OYJBZMCKPSCQMA-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique
Measurement: Ki = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 433.51, ALogP -0.09, HBA 10, HBD 5, PSA 146.45, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)Nc2ccccc2C(=O)OC)[nH]n1
InChIKey: QJUGOOPECIZKFV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 511.71, ALogP 7.89, HBA 5, HBD 2, PSA 101.15, QED 0.11
Compound (SMILES): CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: BCIWKKMTBRYQJU-INIZCTEOSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 10 mins followed by NADPH addition measured after 20 mins
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 322.45, ALogP 4.01, HBA 4, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: MKSPBYRGLCNGRC-OEMOKZHXSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF binding to NRP1 expressed in CHO cells
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 840, ALogP -1.25, HBA 10, HBD 11, PSA 318.26, QED 0.04
Compound (SMILES): Cc1nc(C(=O)N[C@@H]2CC(C)(C)Oc3nc(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)cc32)n[nH]1
InChIKey: YDDAIFXAUXVOFU-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 542.85, ALogP 6.83, HBA 5, HBD 2, PSA 92.79, QED 0.29
Compound (SMILES): CC1(C)C[C@@H](NC(=O)c2n[nH]c3ccccc23)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: IOMZWVIZNJRHRI-RUZDIDTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 577.9, ALogP 8.28, HBA 4, HBD 2, PSA 79.9, QED 0.23
Compound (SMILES): CC1(C)C[C@@H](NC(=O)c2ccc3[nH]ncc3c2)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: BOLUZDIMCUECSL-AREMUKBSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 577.9, ALogP 8.28, HBA 4, HBD 2, PSA 79.9, QED 0.23
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: LWURWVOYSYFJSO-UHFFFAOYSA-N
Target: 6,7-dimethyl-8-ribityllumazine synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHE9
Assay: Inhibition of Mycobacterium tuberculosis recombinant lumazine synthase at enzyme-substrate-inhibitor complex state after 30 mins by fluorescence assay
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 306.3, ALogP 0.77, HBA 4, HBD 3, PSA 112.57, QED 0.77
Compound (SMILES): CC1(C)C[C@@H](NC(=O)c2cccc3[nH]ncc23)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: AOKUIPSHLAAXQK-AREMUKBSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 577.9, ALogP 8.28, HBA 4, HBD 2, PSA 79.9, QED 0.23
Compound (SMILES): CC(=O)N[C@@H]1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: GJOOHWJFYSUFIU-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 475.8, ALogP 7.11, HBA 3, HBD 1, PSA 51.22, QED 0.44
Compound (SMILES): CC(=O)N[C@H]1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: GJOOHWJFYSUFIU-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 475.8, ALogP 7.11, HBA 3, HBD 1, PSA 51.22, QED 0.44
Compound (SMILES): CC1(C)C[C@@H](NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: OYKSVNSOTXGKJN-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 641.82, ALogP 8.34, HBA 4, HBD 2, PSA 71.45, QED 0.27
Compound (SMILES): OC(c1ccc(F)cc1)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F
InChIKey: KMBFENZTPAWDBF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization competitive binding assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 404.34, ALogP 5.1, HBA 3, HBD 1, PSA 38.05, QED 0.48
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: COFWKVLLSLJLFG-DEPBBLTESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP linker BIR2 domain by fluorescence polarization assay
Measurement: IC50 = 53900 nM (pChEMBL 4.269999980926514)
Descriptors: MW 887.1, ALogP -0.58, HBA 10, HBD 8, PSA 239.28, QED 0.15
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCCn2cc(nn2)[C@H](c2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)CCCCn2cc(nn2)[C@H](c2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: LOBCZCMHPSMTKA-QATSNOBVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP linker BIR2 domain by fluorescence polarization assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 935.15, ALogP 1.5, HBA 14, HBD 6, PSA 242.5, QED 0.15
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCCn2cc(nn2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)CCCCn2cc(nn2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: TYNHJKLQRPJVGS-PSHIGVLGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP linker BIR2 domain by fluorescence polarization assay
Measurement: IC50 = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 963.2, ALogP 1.89, HBA 14, HBD 6, PSA 242.5, QED 0.13
Compound (SMILES): Cc1cc(C(=O)N[C@@H]2CC(C)(C)Oc3nc(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)cc32)n[nH]1
InChIKey: IDUFEEHNNASCMH-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 541.87, ALogP 7.44, HBA 4, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): NCCc1ccc(S(=O)(=O)F)cc1
InChIKey: MGSKVZWGBWPBTF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 203.24, ALogP 0.85, HBA 3, HBD 1, PSA 60.16, QED 0.74
Compound (SMILES): OC(c1ccc(F)c(Cl)c1)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F
InChIKey: DAXGWLCLIPNRDH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human fibroblast assessed as inhibition of IL-1-beta-induced IL6 production treated 1 hr before IL1-beta challenge measured after 24 hrs by transrepression assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 438.78, ALogP 5.76, HBA 3, HBD 1, PSA 38.05, QED 0.41
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]([C@@H](C)N2CCCC2)C1
InChIKey: ONEIDYFRAIKBGR-RDTXWAMCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 428.36, ALogP 3.3, HBA 4, HBD 0, PSA 53.09, QED 0.74
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@@H]2CC[C@H](N3CCCC3)[C@H]1CN2Cc1ccccc1
InChIKey: PTOAIOGDLYUSHV-GVXSCFBNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]Cl977 from human kappa opioid receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 472.46, ALogP 4.88, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@H]2CC[C@@H](N3CCCC3)[C@@H]1CN2Cc1ccccc1
InChIKey: PTOAIOGDLYUSHV-SDUSCBPUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 472.46, ALogP 4.88, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): OC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1cccc(Cl)c1Cl)C(F)(F)F
InChIKey: SGKVPHOMCZNDPT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human fibroblast assessed as inhibition of IL-1-beta-induced IL6 production treated 1 hr before IL1-beta challenge measured after 24 hrs by transrepression assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 455.24, ALogP 6.27, HBA 3, HBD 1, PSA 38.05, QED 0.37
Compound (SMILES): OC(c1ccnc(Cl)c1)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F
InChIKey: HOMRLSWXGFQYGM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.78, ALogP 5.01, HBA 4, HBD 1, PSA 50.94, QED 0.37
Compound (SMILES): O=[N+]([O-])O[C@H]1CC2CCC1[C@@H]2O
InChIKey: WRQQCUWBIYIPGE-GOXNJFHPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity by spectrophotometry
Measurement: IC50 = 73100 nM (pChEMBL 4.139999866485596)
Descriptors: MW 173.17, ALogP 0.35, HBA 4, HBD 1, PSA 72.6, QED 0.48
Compound (SMILES): O=[N+]([O-])O[C@@H]1CC2CCC1[C@@H]2O
InChIKey: WRQQCUWBIYIPGE-TVVDDFTJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity by spectrophotometry
Measurement: IC50 = 65100 nM (pChEMBL 4.190000057220459)
Descriptors: MW 173.17, ALogP 0.35, HBA 4, HBD 1, PSA 72.6, QED 0.48
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@@H]2CC[C@@H](N3CCCC3)[C@H]1CN2Cc1ccccc1
InChIKey: PTOAIOGDLYUSHV-FTBPSBKWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membrane
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 472.46, ALogP 4.88, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@H]2CC[C@H](N3CCCC3)[C@@H]1CN2Cc1ccccc1
InChIKey: PTOAIOGDLYUSHV-ZODMCCGTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in CHOK1 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 472.46, ALogP 4.88, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): COC(=O)N1C[C@@H]2[C@@H](N3CCCC3)CC[C@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OMVSGZSRXSCVQR-ZYSHUDEJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in CHOK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 440.37, ALogP 3.44, HBA 4, HBD 0, PSA 53.09, QED 0.72