lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: YFJZCMOHVUUOJJ-FKIZINRSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in IL-1beta-stimulated human HepG2 cells assessed as inhibition of AP1 response element-induced IL-6 production by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 354.88, ALogP 5.47, HBA 2, HBD 3, PSA 48.05, QED 0.54
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(O)C2C
InChIKey: YFJZCMOHVUUOJJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HepG2 cells co-transfected with GRE assessed as transactivation activity by luciferase reporter gene assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 354.88, ALogP 5.47, HBA 2, HBD 3, PSA 48.05, QED 0.54
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(O)C2(C)C
InChIKey: VWTXAIVZMCQYKU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in IL-1beta-stimulated human HepG2 cells assessed as inhibition of AP1 response element-induced IL-6 production by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 368.91, ALogP 5.64, HBA 2, HBD 3, PSA 48.05, QED 0.52
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)[C@@H](O)[C@H]2C
InChIKey: YFJZCMOHVUUOJJ-YUNKPMOVSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 354.88, ALogP 5.47, HBA 2, HBD 3, PSA 48.05, QED 0.54
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3C)ncc1Cl
InChIKey: JHZOJILVCGEIFB-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 450.93, ALogP 4.28, HBA 6, HBD 3, PSA 99.25, QED 0.54
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: QBWLTDPVSJCLIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5-HT2C receptor expressed in HEK293FlpIN cells by radioligand binding assay
Measurement: Ki = 1712 nM (pChEMBL 5.769999980926514)
Descriptors: MW 538, ALogP 7.92, HBA 2, HBD 1, PSA 23.47, QED 0.23
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccccc2)c2ccccc2)CC1
InChIKey: SGUZNMAAJVIZHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5-HT2C receptor expressed in HEK293FlpIN cells by radioligand binding assay
Measurement: Ki = 2131 nM (pChEMBL 5.670000076293945)
Descriptors: MW 487.99, ALogP 7.25, HBA 2, HBD 1, PSA 23.47, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: CBBGVZCNBLEQID-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 257.32, ALogP 2.95, HBA 5, HBD 1, PSA 61.03, QED 0.77
Compound (SMILES): Nc1nc2ccc(-c3ccncc3)cc2s1
InChIKey: JDPMTRLFCSHYGB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 227.29, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): FCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: LDFPQKADFLEDQV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of radioligand from mu opioid receptor
Measurement: Ki = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 325.43, ALogP 4.61, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2ccc(Oc3ccccc3)cc2)C1=O
InChIKey: DXXUCYIEDLGBND-GDNBJRDFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 355.37, ALogP 3.6, HBA 5, HBD 1, PSA 83.91, QED 0.83
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(Oc3ccccc3)cc2)SC1=S
InChIKey: TXGWLQVCPVHGKO-GDNBJRDFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in NADPH oxidation using L-idose as substrate
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 371.44, ALogP 3.76, HBA 5, HBD 1, PSA 66.84, QED 0.64
Compound (SMILES): CNC1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: RYIJMRFACOYPNH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 307.22, ALogP 4.8, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): N[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: OBKCQTGBMZHBFE-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 293.2, ALogP 4.54, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): CN[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: RYIJMRFACOYPNH-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 307.22, ALogP 4.8, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: UEPBVWIBDNMJPA-MRXNPFEDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 321.25, ALogP 5.14, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Cn1[nH]c(CSc2ccc(Cl)cc2)cc1=O
InChIKey: FPBSAQDOGXIBNI-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 254.74, ALogP 2.66, HBA 3, HBD 1, PSA 37.79, QED 0.86
Compound (SMILES): CN(C1CCc2c(c3ccccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: CANCTKXGRVNXFP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of CRTH2
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cc(S(C)(=O)=O)ccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: BEMUNJONNGSREM-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki > 3235 nM (pChEMBL 5.489999771118164)
Descriptors: MW 494.57, ALogP 2.45, HBA 6, HBD 1, PSA 113.75, QED 0.56
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(F)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: LUSAWDRMCLUELC-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.46, ALogP 3.18, HBA 4, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(F)c(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: YGUQHAZHYUGNIM-CYBMUJFWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 452.45, ALogP 3.32, HBA 4, HBD 1, PSA 79.61, QED 0.64
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cccc(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: OTGREDPOEXITQK-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.46, ALogP 3.18, HBA 4, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): O=C(O)Cc1c2n(c3ccccc13)C[C@H](N(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: OHOXPFJGCQEEJL-OAQYLSRUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 510.56, ALogP 4.75, HBA 4, HBD 1, PSA 79.61, QED 0.39
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1c[nH]c2ccsc2c1=O
InChIKey: AFUWQWYPPZFWCO-LBPRGKRZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 303.39, ALogP 1.41, HBA 4, HBD 2, PSA 65.2, QED 0.88
Compound (SMILES): O=C1c2cccc3[nH]nc(c23)CN1[C@H]1CN2CCC1CC2
InChIKey: PPGYKWQFGNLYIY-AWEZNQCLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 282.35, ALogP 1.61, HBA 3, HBD 1, PSA 52.23, QED 0.86
Compound (SMILES): Cn1nc2c3c(cccc31)C(=O)N([C@H]1CN3CCC1CC3)C2
InChIKey: FDKJLUOOFWBTDY-HNNXBMFYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 296.37, ALogP 1.62, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](C(=O)N1CCCC1)[C@@H](c1ccc(I)cc1)C2
InChIKey: HPQILAIJSLHQQC-MLHJIOFPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 424.33, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): Fc1cccc(CN[C@H]2C3C4CC5C6C4CC3C6C52)c1
InChIKey: JDFBBZLNLYXHDC-CAUKCHDASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 269.36, ALogP 3.06, HBA 1, HBD 1, PSA 12.03, QED 0.89
Compound (SMILES): Fc1cccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)c1
InChIKey: FZIIBLBHXXRTMG-RAOGCBAWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of H1 receptor
Measurement: Ki = 2376 nM (pChEMBL 5.619999885559082)
Descriptors: MW 283.39, ALogP 3.1, HBA 1, HBD 1, PSA 12.03, QED 0.9
Compound (SMILES): CN(CCc1cccc(F)c1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: LGZPNSXZRKGUES-DKSPCFMDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of dopamine D3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.42, ALogP 3.45, HBA 1, HBD 0, PSA 3.24, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(C)cc(C)cc34)cc2)cc1
InChIKey: SBJWASMXBSBHSJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to EP3 receptor
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 549.72, ALogP 5.43, HBA 5, HBD 2, PSA 95.58, QED 0.32
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: IGCXZPHCSPIQHB-UHFFFAOYSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: A0A8I3N355
Assay: Antagonist activity at dog GCGR assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 578.37, ALogP 6.68, HBA 5, HBD 2, PSA 93.45, QED 0.23
Compound (SMILES): Cc1cc2c(CCc3nc(-c4ccc(Cl)cc4Cl)oc3C(C)C)noc2cc1OCC(=O)O
InChIKey: JDTVEJCQPMSSOE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-fused human PPARgamma DNA binding domain expressed in african green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.36, ALogP 6.47, HBA 6, HBD 1, PSA 98.59, QED 0.3
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: YFJZCMOHVUUOJJ-FKIZINRSSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 354.88, ALogP 5.47, HBA 2, HBD 3, PSA 48.05, QED 0.54
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(O)C2C
InChIKey: YFJZCMOHVUUOJJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HepG2 cells co-transfected with GRE assessed as transactivation activity by luciferase reporter gene assay
Measurement: EC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 354.88, ALogP 5.47, HBA 2, HBD 3, PSA 48.05, QED 0.54
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(O)C2(C)C
InChIKey: VWTXAIVZMCQYKU-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 368.91, ALogP 5.64, HBA 2, HBD 3, PSA 48.05, QED 0.52
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)[C@@H](O)[C@H]2C
InChIKey: YFJZCMOHVUUOJJ-YUNKPMOVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 354.88, ALogP 5.47, HBA 2, HBD 3, PSA 48.05, QED 0.54
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: QBWLTDPVSJCLIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human 5-HT5A receptor expressed in Flp-In CHO cells by radioligand binding assay
Measurement: Ki = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 538, ALogP 7.92, HBA 2, HBD 1, PSA 23.47, QED 0.23
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccccc2)c2ccccc2)CC1
InChIKey: SGUZNMAAJVIZHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK cells by radioligand binding assay
Measurement: Ki = 1695 nM (pChEMBL 5.769999980926514)
Descriptors: MW 487.99, ALogP 7.25, HBA 2, HBD 1, PSA 23.47, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: CBBGVZCNBLEQID-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 257.32, ALogP 2.95, HBA 5, HBD 1, PSA 61.03, QED 0.77
Compound (SMILES): Nc1nc2ccc(-c3ccncc3)cc2s1
InChIKey: JDPMTRLFCSHYGB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of N-terminal GST-tagged human full length recombinant PI4K3beta expressed in Sf9 cells using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 227.29, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): FCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: LDFPQKADFLEDQV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of radioligand from kappa opioid receptor
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 325.43, ALogP 4.61, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CNC1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: RYIJMRFACOYPNH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 307.22, ALogP 4.8, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): N[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: OBKCQTGBMZHBFE-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 293.2, ALogP 4.54, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): CN[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: RYIJMRFACOYPNH-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 307.22, ALogP 4.8, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: UEPBVWIBDNMJPA-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 321.25, ALogP 5.14, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Cn1[nH]c(CSc2ccc(Cl)cc2)cc1=O
InChIKey: FPBSAQDOGXIBNI-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 20230 nM (pChEMBL 4.690000057220459)
Descriptors: MW 254.74, ALogP 2.66, HBA 3, HBD 1, PSA 37.79, QED 0.86
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cc(S(C)(=O)=O)ccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: BEMUNJONNGSREM-OAHLLOKOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki > 6489 nM (pChEMBL 5.188000202178955)
Descriptors: MW 494.57, ALogP 2.45, HBA 6, HBD 1, PSA 113.75, QED 0.56
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(F)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: LUSAWDRMCLUELC-OAHLLOKOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 434.46, ALogP 3.18, HBA 4, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(F)c(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: YGUQHAZHYUGNIM-CYBMUJFWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 452.45, ALogP 3.32, HBA 4, HBD 1, PSA 79.61, QED 0.64
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cccc(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: OTGREDPOEXITQK-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 434.46, ALogP 3.18, HBA 4, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): O=C(O)Cc1c2n(c3ccccc13)C[C@H](N(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: OHOXPFJGCQEEJL-OAQYLSRUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 510.56, ALogP 4.75, HBA 4, HBD 1, PSA 79.61, QED 0.39
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1c[nH]c2ccsc2c1=O
InChIKey: AFUWQWYPPZFWCO-LBPRGKRZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 303.39, ALogP 1.41, HBA 4, HBD 2, PSA 65.2, QED 0.88
Compound (SMILES): O=C1c2cccc3[nH]nc(c23)CN1[C@H]1CN2CCC1CC2
InChIKey: PPGYKWQFGNLYIY-AWEZNQCLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 282.35, ALogP 1.61, HBA 3, HBD 1, PSA 52.23, QED 0.86
Compound (SMILES): Cn1nc2c3c(cccc31)C(=O)N([C@H]1CN3CCC1CC3)C2
InChIKey: FDKJLUOOFWBTDY-HNNXBMFYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 296.37, ALogP 1.62, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](C(=O)N1CCCC1)[C@@H](c1ccc(I)cc1)C2
InChIKey: HPQILAIJSLHQQC-MLHJIOFPSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 991 nM (pChEMBL 6)
Descriptors: MW 424.33, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): Fc1cccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)c1
InChIKey: FZIIBLBHXXRTMG-RAOGCBAWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK cells
Measurement: Ki = 3623 nM (pChEMBL 5.440000057220459)
Descriptors: MW 283.39, ALogP 3.1, HBA 1, HBD 1, PSA 12.03, QED 0.9
Compound (SMILES): CN(CCc1cccc(F)c1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: LGZPNSXZRKGUES-DKSPCFMDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.42, ALogP 3.45, HBA 1, HBD 0, PSA 3.24, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(C)cc(C)cc34)cc2)cc1
InChIKey: SBJWASMXBSBHSJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to CRTH2 receptor
Measurement: Ki > 7230 nM (pChEMBL 5.140999794006348)
Descriptors: MW 549.72, ALogP 5.43, HBA 5, HBD 2, PSA 95.58, QED 0.32
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: IGCXZPHCSPIQHB-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP1R expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 578.37, ALogP 6.68, HBA 5, HBD 2, PSA 93.45, QED 0.23
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: YFJZCMOHVUUOJJ-FKIZINRSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 354.88, ALogP 5.47, HBA 2, HBD 3, PSA 48.05, QED 0.54
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(O)C2C
InChIKey: YFJZCMOHVUUOJJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in TNFalpha/IL1beta-stimulated human HepG2 cells assessed as inhibition of NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 354.88, ALogP 5.47, HBA 2, HBD 3, PSA 48.05, QED 0.54
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(O)C2(C)C
InChIKey: VWTXAIVZMCQYKU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: Ki = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 368.91, ALogP 5.64, HBA 2, HBD 3, PSA 48.05, QED 0.52
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: QBWLTDPVSJCLIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK cells by radioligand binding assay
Measurement: Ki = 1671 nM (pChEMBL 5.78000020980835)
Descriptors: MW 538, ALogP 7.92, HBA 2, HBD 1, PSA 23.47, QED 0.23
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccccc2)c2ccccc2)CC1
InChIKey: SGUZNMAAJVIZHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7A receptor expressed in HEK cells by radioligand binding assay
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 487.99, ALogP 7.25, HBA 2, HBD 1, PSA 23.47, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: CBBGVZCNBLEQID-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 257.32, ALogP 2.95, HBA 5, HBD 1, PSA 61.03, QED 0.77
Compound (SMILES): Nc1nc2ccc(-c3ccncc3)cc2s1
InChIKey: JDPMTRLFCSHYGB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 227.29, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): FCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: LDFPQKADFLEDQV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor by radioligand displacement assay
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 325.43, ALogP 4.61, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CNC1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: RYIJMRFACOYPNH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 307.22, ALogP 4.8, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): N[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: OBKCQTGBMZHBFE-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 293.2, ALogP 4.54, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): CN[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: RYIJMRFACOYPNH-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 307.22, ALogP 4.8, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: UEPBVWIBDNMJPA-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 321.25, ALogP 5.14, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Cn1[nH]c(CSc2ccc(Cl)cc2)cc1=O
InChIKey: FPBSAQDOGXIBNI-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 13280 nM (pChEMBL 4.880000114440918)
Descriptors: MW 254.74, ALogP 2.66, HBA 3, HBD 1, PSA 37.79, QED 0.86
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cc(S(C)(=O)=O)ccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: BEMUNJONNGSREM-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP formation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.57, ALogP 2.45, HBA 6, HBD 1, PSA 113.75, QED 0.56
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(F)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: LUSAWDRMCLUELC-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.46, ALogP 3.18, HBA 4, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(F)c(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: YGUQHAZHYUGNIM-CYBMUJFWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 452.45, ALogP 3.32, HBA 4, HBD 1, PSA 79.61, QED 0.64
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cccc(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: OTGREDPOEXITQK-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.46, ALogP 3.18, HBA 4, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): O=C(O)Cc1c2n(c3ccccc13)C[C@H](N(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: OHOXPFJGCQEEJL-OAQYLSRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 510.56, ALogP 4.75, HBA 4, HBD 1, PSA 79.61, QED 0.39
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1c[nH]c2ccsc2c1=O
InChIKey: AFUWQWYPPZFWCO-LBPRGKRZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 303.39, ALogP 1.41, HBA 4, HBD 2, PSA 65.2, QED 0.88
Compound (SMILES): O=C1c2cccc3[nH]nc(c23)CN1[C@H]1CN2CCC1CC2
InChIKey: PPGYKWQFGNLYIY-AWEZNQCLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 282.35, ALogP 1.61, HBA 3, HBD 1, PSA 52.23, QED 0.86
Compound (SMILES): Cn1nc2c3c(cccc31)C(=O)N([C@H]1CN3CCC1CC3)C2
InChIKey: FDKJLUOOFWBTDY-HNNXBMFYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 296.37, ALogP 1.62, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](C(=O)N1CCCC1)[C@@H](c1ccc(I)cc1)C2
InChIKey: HPQILAIJSLHQQC-MLHJIOFPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 1728 nM (pChEMBL 5.760000228881836)
Descriptors: MW 424.33, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): Fc1cccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)c1
InChIKey: FZIIBLBHXXRTMG-RAOGCBAWSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Inhibition of H2 receptor
Measurement: Ki = 4423 nM (pChEMBL 5.349999904632568)
Descriptors: MW 283.39, ALogP 3.1, HBA 1, HBD 1, PSA 12.03, QED 0.9
Compound (SMILES): CN(CCc1cccc(F)c1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: LGZPNSXZRKGUES-DKSPCFMDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of histamine H1 receptor (unknown origin) by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.42, ALogP 3.45, HBA 1, HBD 0, PSA 3.24, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(C)cc(C)cc34)cc2)cc1
InChIKey: SBJWASMXBSBHSJ-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Binding affinity to FP receptor
Measurement: Ki > 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 549.72, ALogP 5.43, HBA 5, HBD 2, PSA 95.58, QED 0.32
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: IGCXZPHCSPIQHB-UHFFFAOYSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Antagonist activity at human PACAPR1 expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 578.37, ALogP 6.68, HBA 5, HBD 2, PSA 93.45, QED 0.23
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: YFJZCMOHVUUOJJ-FKIZINRSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in NHDF cells assessed as inhibition of IL-6 production by ELISA relative to Dexamethasone
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 354.88, ALogP 5.47, HBA 2, HBD 3, PSA 48.05, QED 0.54
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(O)C2C
InChIKey: YFJZCMOHVUUOJJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in IL-1beta-stimulated human HepG2 cells assessed as inhibition of AP1 response element-induced IL-6 production by ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 354.88, ALogP 5.47, HBA 2, HBD 3, PSA 48.05, QED 0.54
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: QBWLTDPVSJCLIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7A receptor expressed in HEK cells by radioligand binding assay
Measurement: Ki = 969 nM (pChEMBL 6.010000228881836)
Descriptors: MW 538, ALogP 7.92, HBA 2, HBD 1, PSA 23.47, QED 0.23
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccccc2)c2ccccc2)CC1
InChIKey: SGUZNMAAJVIZHU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293T cells by radioligand binding assay
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 487.99, ALogP 7.25, HBA 2, HBD 1, PSA 23.47, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: CBBGVZCNBLEQID-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 257.32, ALogP 2.95, HBA 5, HBD 1, PSA 61.03, QED 0.77
Compound (SMILES): Nc1nc2ccc(-c3ccncc3)cc2s1
InChIKey: JDPMTRLFCSHYGB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5K1C (unknown origin) using D-myo-phosphatidylinositol 4-phosphate substrate and ATP by ADP-Glo kinase Assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 227.29, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): Cn1[nH]c(CSc2ccc(Cl)cc2)cc1=O
InChIKey: FPBSAQDOGXIBNI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 254.74, ALogP 2.66, HBA 3, HBD 1, PSA 37.79, QED 0.86
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cc(S(C)(=O)=O)ccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: BEMUNJONNGSREM-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Affinity On-target Cellular interaction (cAMP functional assay in HEK-hCRTH2 cells) EUB0000334a PTGDR2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.57, ALogP 2.45, HBA 6, HBD 1, PSA 113.75, QED 0.56
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(F)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: LUSAWDRMCLUELC-OAHLLOKOSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Induction of pregnane X receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.46, ALogP 3.18, HBA 4, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(F)c(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: YGUQHAZHYUGNIM-CYBMUJFWSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Induction of pregnane X receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.45, ALogP 3.32, HBA 4, HBD 1, PSA 79.61, QED 0.64
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cccc(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: OTGREDPOEXITQK-CQSZACIVSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Induction of pregnane X receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.46, ALogP 3.18, HBA 4, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): O=C(O)Cc1c2n(c3ccccc13)C[C@H](N(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: OHOXPFJGCQEEJL-OAQYLSRUSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Induction of pregnane X receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.56, ALogP 4.75, HBA 4, HBD 1, PSA 79.61, QED 0.39
Compound (SMILES): Cn1nc2c3c(cccc31)C(=O)N([C@H]1CN3CCC1CC3)C2
InChIKey: FDKJLUOOFWBTDY-HNNXBMFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 296.37, ALogP 1.62, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Fc1cccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)c1
InChIKey: FZIIBLBHXXRTMG-RAOGCBAWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of dopamine D3 receptor
Measurement: Ki = 5215 nM (pChEMBL 5.28000020980835)
Descriptors: MW 283.39, ALogP 3.1, HBA 1, HBD 1, PSA 12.03, QED 0.9
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(C)cc(C)cc34)cc2)cc1
InChIKey: SBJWASMXBSBHSJ-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity to IP receptor
Measurement: Ki > 7700 nM (pChEMBL 5.113999843597412)
Descriptors: MW 549.72, ALogP 5.43, HBA 5, HBD 2, PSA 95.58, QED 0.32
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: IGCXZPHCSPIQHB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 578.37, ALogP 6.68, HBA 5, HBD 2, PSA 93.45, QED 0.23
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(O)C2C
InChIKey: YFJZCMOHVUUOJJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in IL-1beta-stimulated human HepG2 cells assessed as inhibition of AP1 response element-induced IL-6 production by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 354.88, ALogP 5.47, HBA 2, HBD 3, PSA 48.05, QED 0.54
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: QBWLTDPVSJCLIE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293T cells by radioligand binding assay
Measurement: Ki = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 538, ALogP 7.92, HBA 2, HBD 1, PSA 23.47, QED 0.23
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccccc2)c2ccccc2)CC1
InChIKey: SGUZNMAAJVIZHU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed in stable fibroblast cells by radioligand binding assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 487.99, ALogP 7.25, HBA 2, HBD 1, PSA 23.47, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: CBBGVZCNBLEQID-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5K1C (unknown origin) using D-myo-phosphatidylinositol 4-phosphate substrate and ATP by ADP-Glo kinase Assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.32, ALogP 2.95, HBA 5, HBD 1, PSA 61.03, QED 0.77
Compound (SMILES): Cn1[nH]c(CSc2ccc(Cl)cc2)cc1=O
InChIKey: FPBSAQDOGXIBNI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 254.74, ALogP 2.66, HBA 3, HBD 1, PSA 37.79, QED 0.86
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cc(S(C)(=O)=O)ccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: BEMUNJONNGSREM-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Affinity Biochemical interaction (Prostanoid receptor binding assay) EUB0000334a PTGDR2
Measurement: Ki = 1083 nM (pChEMBL 5.960000038146973)
Descriptors: MW 494.57, ALogP 2.45, HBA 6, HBD 1, PSA 113.75, QED 0.56
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(F)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: LUSAWDRMCLUELC-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 434.46, ALogP 3.18, HBA 4, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cccc(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: OTGREDPOEXITQK-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 434.46, ALogP 3.18, HBA 4, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): O=C(O)Cc1c2n(c3ccccc13)C[C@H](N(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: OHOXPFJGCQEEJL-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 510.56, ALogP 4.75, HBA 4, HBD 1, PSA 79.61, QED 0.39
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Fc1cccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)c1
InChIKey: FZIIBLBHXXRTMG-RAOGCBAWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A receptor
Measurement: Ki = 6022 nM (pChEMBL 5.21999979019165)
Descriptors: MW 283.39, ALogP 3.1, HBA 1, HBD 1, PSA 12.03, QED 0.9
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(C)cc(C)cc34)cc2)cc1
InChIKey: SBJWASMXBSBHSJ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 549.72, ALogP 5.43, HBA 5, HBD 2, PSA 95.58, QED 0.32
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: IGCXZPHCSPIQHB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 578.37, ALogP 6.68, HBA 5, HBD 2, PSA 93.45, QED 0.23
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: QBWLTDPVSJCLIE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed in stable fibroblast cells by radioligand binding assay
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 538, ALogP 7.92, HBA 2, HBD 1, PSA 23.47, QED 0.23
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccccc2)c2ccccc2)CC1
InChIKey: SGUZNMAAJVIZHU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293T cells by radioligand binding assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 487.99, ALogP 7.25, HBA 2, HBD 1, PSA 23.47, QED 0.38