lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3nnc(C4(c5ccc(Cl)cc5)CCC4)n3C)cc2)c(C)o1
InChIKey: CGWGMYIJFORQBT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 460.97, ALogP 6.07, HBA 5, HBD 1, PSA 72.95, QED 0.39
Compound (SMILES): Cn1c(-c2ccc(NC(=O)c3ccno3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: GYGISWPQEUFTKD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 433.9, ALogP 4.85, HBA 6, HBD 1, PSA 85.84, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)c(Cl)c1
InChIKey: VTGIWYUUZDTUEM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 415.32, ALogP 5.22, HBA 4, HBD 1, PSA 59.81, QED 0.64
Compound (SMILES): Cn1c(-c2ccc(NC(=O)c3cnccn3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: KYSJDYIKEDDRFU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 479.37, ALogP 5.3, HBA 6, HBD 1, PSA 85.59, QED 0.42
Compound (SMILES): Cn1c(-c2ccc(-c3cncnc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: GDYZOSVGSBKPLL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.9, ALogP 5.06, HBA 5, HBD 0, PSA 56.49, QED 0.48
Compound (SMILES): Cn1c(-c2ccc(-c3cnc(N)nc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: QCWFVPXCLWDYJM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.92, ALogP 4.64, HBA 6, HBD 1, PSA 82.51, QED 0.52
Compound (SMILES): Cn1c(-c2ccc(-c3cnc(O)nc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: CATBWTNVXOHMMB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.9, ALogP 4.77, HBA 6, HBD 1, PSA 76.72, QED 0.52
Compound (SMILES): COc1ncc(-c2ccc(-c3nnc(C4(c5ccc(Cl)cc5)CCC4)n3C)cc2)c(OC)n1
InChIKey: TYBKJRHHHDQHNG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.95, ALogP 5.08, HBA 7, HBD 0, PSA 74.95, QED 0.4
Compound (SMILES): Cn1c(-c2ccc(-c3cnccn3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: PZAIZRLLCHXVBJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 401.9, ALogP 5.06, HBA 5, HBD 0, PSA 56.49, QED 0.48
Compound (SMILES): Cn1c(-c2ccc(-c3cc(O)ncn3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: GLTVSVCSEZJLOH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.9, ALogP 4.77, HBA 6, HBD 1, PSA 76.72, QED 0.52
Compound (SMILES): Cn1c(-c2ccc(-c3ccc(Cl)nn3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: VKCZFLMKNCMHFB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 436.35, ALogP 5.72, HBA 5, HBD 0, PSA 56.49, QED 0.41
Compound (SMILES): Cn1c(-c2ccc(-c3ccc(N)nn3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: NTOCENJFNJYPRA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.92, ALogP 4.64, HBA 6, HBD 1, PSA 82.51, QED 0.52
Compound (SMILES): Cn1c(-c2ccc(-c3cnoc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: JBFDRORHJJBVHA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 390.87, ALogP 5.26, HBA 5, HBD 0, PSA 56.74, QED 0.48
Compound (SMILES): Cc1noc(C)c1-c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)cc1
InChIKey: ZDDWKCLVBKVFGA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.93, ALogP 5.88, HBA 5, HBD 0, PSA 56.74, QED 0.42
Compound (SMILES): Cn1c(-c2ccc(-c3ccon3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: WJBGLLMXJGXWLR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.87, ALogP 5.26, HBA 5, HBD 0, PSA 56.74, QED 0.48
Compound (SMILES): Cn1c(-c2ccc(-c3cccnc3)cc2F)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: PRPPOLVIRDINKM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.9, ALogP 5.81, HBA 4, HBD 0, PSA 43.6, QED 0.42
Compound (SMILES): COc1cc(-c2cccnc2)ccc1-c1nnc(C2(c3ccc(Cl)cc3)CCC2)n1C
InChIKey: RBGKTPBXYABVOH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 430.94, ALogP 5.68, HBA 5, HBD 0, PSA 52.83, QED 0.41
Compound (SMILES): Cn1c(-c2ccc(-c3cccnc3)cc2O)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: ZSTHUWVKZPCGCW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.91, ALogP 5.37, HBA 5, HBD 1, PSA 63.83, QED 0.49
Compound (SMILES): Cn1c(-c2ccc(-c3cnccn3)cc2F)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: PLKKSSJPSJWGPI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 419.89, ALogP 5.2, HBA 5, HBD 0, PSA 56.49, QED 0.46
Compound (SMILES): Cn1c(-c2ccc(-c3cnccn3)cc2OC(F)F)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: HJGWKHPIIUHDTI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.91, ALogP 5.66, HBA 6, HBD 0, PSA 65.72, QED 0.37
Compound (SMILES): Cn1c(-c2ccc(-c3cnccn3)cc2C(N)=O)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: XASSWSVGUZPMFR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.93, ALogP 4.16, HBA 6, HBD 1, PSA 99.58, QED 0.5
Compound (SMILES): Cn1c(-c2ccc(C(N)=O)cc2C(N)=O)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: GDQHXKRHLIAGIA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 409.88, ALogP 2.8, HBA 5, HBD 2, PSA 116.89, QED 0.67
Compound (SMILES): Cn1c(-c2ccc(-c3cnccn3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CC(F)C1
InChIKey: QYSSEJDAEHAKCS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 454.34, ALogP 5.66, HBA 5, HBD 0, PSA 56.49, QED 0.4
Compound (SMILES): COc1ccc2[nH]cc(CCNC(C)=O)c2n1
InChIKey: SYJPZJMBCLGQFR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in human HEK293 cells by radioligand binding assay
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 233.27, ALogP 1.25, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: ZQPJDHAUCVEXLU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 455.55, ALogP 4.92, HBA 5, HBD 0, PSA 64.85, QED 0.62
Compound (SMILES): CCS(=O)(=O)CC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: IIUAOVVCEISVLV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 441.52, ALogP 4.53, HBA 5, HBD 0, PSA 64.85, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2c(C3CCCNC3)c[nH]c12
InChIKey: WEDULMQJBAQTCR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKK-epsilon
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 319.41, ALogP 3.4, HBA 2, HBD 3, PSA 70.91, QED 0.69
Compound (SMILES): CCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccccc4)cc23)CC1
InChIKey: ZJPQAWUONSYBKW-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Binding affinity to CSNK1eplison assessed as dissociation constant
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 425.55, ALogP 3.85, HBA 3, HBD 2, PSA 96.26, QED 0.63
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(CC#N)CC2)c1
InChIKey: PRAXUIQVVJSJMP-XDSPJLLDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human liver microsomes assessed as formation of 6beta-hydroxy-testosterone using testosterone as substrate by high throughput mass spectrometry preincubated for 30 mins in presence of NADPH
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 734.76, ALogP 8.3, HBA 7, HBD 1, PSA 93.05, QED 0.13
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCOC)c1
InChIKey: XFJSBMXXKPHIIX-NOCHOARKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human citreated-plasma
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 699.72, ALogP 7.25, HBA 7, HBD 1, PSA 78.49, QED 0.14
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCN(C)C)c1
InChIKey: GLYFGYIXZOBFGF-GPOMZPHUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human liver microsomes assessed as formation of 6beta-hydroxy-testosterone using testosterone as substrate by high throughput mass spectrometry preincubated for 30 mins in presence of NADPH
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 712.76, ALogP 7.16, HBA 7, HBD 1, PSA 72.5, QED 0.14
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCCNS(C)(=O)=O)c1
InChIKey: TYDNACGHSINKSF-GPOMZPHUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human liver microsomes assessed as formation of 6beta-hydroxy-testosterone using testosterone as substrate by high throughput mass spectrometry preincubated for 30 mins in presence of NADPH
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 776.82, ALogP 6.54, HBA 8, HBD 2, PSA 115.43, QED 0.12
Compound (SMILES): CCNC(=O)NCCCOc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: QSMZHNDKHVVMTF-XDSPJLLDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human liver microsomes assessed as formation of 6beta-hydroxy-testosterone using testosterone as substrate by high throughput mass spectrometry preincubated for 30 mins in presence of NADPH
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 769.81, ALogP 7.31, HBA 7, HBD 3, PSA 110.39, QED 0.1
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC(C)(C)O)c1
InChIKey: VHSIEYYFBUUDJV-NOCHOARKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human liver microsomes assessed as formation of 6beta-hydroxy-testosterone using testosterone as substrate by high throughput mass spectrometry preincubated for 30 mins in presence of NADPH
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 713.74, ALogP 7.37, HBA 7, HBD 2, PSA 89.49, QED 0.14
Compound (SMILES): CCOC(=O)[C@H]1C[C@@H]1COc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: QDNROJXIPJKYJU-CEBSZYIUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human liver microsomes assessed as formation of 6beta-hydroxy-testosterone using testosterone as substrate by high throughput mass spectrometry preincubated for 30 mins in presence of NADPH
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 767.79, ALogP 7.8, HBA 8, HBD 1, PSA 95.56, QED 0.1
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OC[C@H]2C[C@@H]2C(=O)O)c1
InChIKey: CGKWKTZGGPMTQN-AQZQMVTRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human liver microsomes assessed as formation of 6beta-hydroxy-testosterone using testosterone as substrate by high throughput mass spectrometry preincubated for 30 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 739.74, ALogP 7.32, HBA 7, HBD 2, PSA 106.56, QED 0.13
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(CC(=O)O)CC2)c1
InChIKey: ZPWZLFQVLHYFSM-GPOMZPHUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human liver microsomes assessed as formation of 6beta-hydroxy-testosterone using testosterone as substrate by high throughput mass spectrometry preincubated for 30 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 753.76, ALogP 7.86, HBA 7, HBD 2, PSA 106.56, QED 0.12
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC(C)(C)C(=O)O)c1
InChIKey: KVNPGGYBLPCJSE-NOCHOARKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human liver microsomes assessed as formation of 6beta-hydroxy-testosterone using testosterone as substrate by high throughput mass spectrometry preincubated for 30 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 741.75, ALogP 7.71, HBA 7, HBD 2, PSA 106.56, QED 0.13
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCC(C)(C)C(=O)O)c1
InChIKey: MVXIVGJQLGJBTD-GPOMZPHUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human liver microsomes assessed as formation of 6beta-hydroxy-testosterone using testosterone as substrate by high throughput mass spectrometry preincubated for 30 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 755.78, ALogP 8.1, HBA 7, HBD 2, PSA 106.56, QED 0.12
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCCC(C)(C)C(=O)O)c1
InChIKey: NASKVDWGYKOGBO-XDSPJLLDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human liver microsomes assessed as formation of 6beta-hydroxy-testosterone using testosterone as substrate by high throughput mass spectrometry preincubated for 30 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 769.81, ALogP 8.49, HBA 7, HBD 2, PSA 106.56, QED 0.11
Compound (SMILES): CCC(CC)(CCOc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1)C(=O)O
InChIKey: CGMNUBKHKAKYOW-AARKOHAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human liver microsomes assessed as formation of 6beta-hydroxy-testosterone using testosterone as substrate by high throughput mass spectrometry preincubated for 30 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 783.83, ALogP 8.88, HBA 7, HBD 2, PSA 106.56, QED 0.1
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCC2(C(=O)O)CCCC2)c1
InChIKey: ZDTOKBCZSLOGNR-AARKOHAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human liver microsomes assessed as formation of 6beta-hydroxy-testosterone using testosterone as substrate by high throughput mass spectrometry preincubated for 30 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 781.82, ALogP 8.64, HBA 7, HBD 2, PSA 106.56, QED 0.12
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC[C@](C)(OC)C(=O)O)c1
InChIKey: QAIDCNOXZMESAW-JMUKJWEXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human liver microsomes assessed as formation of 6beta-hydroxy-testosterone using testosterone as substrate by high throughput mass spectrometry preincubated for 30 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 771.78, ALogP 7.48, HBA 8, HBD 2, PSA 115.79, QED 0.11
Compound (SMILES): Cn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2)cn1
InChIKey: HGQHCYUSXPTRID-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) by time-resolved fluorescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 453.51, ALogP 3.19, HBA 10, HBD 1, PSA 98.81, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CC2CN=C3c4ccccc4N=C(SC)N32)CC1
InChIKey: DVYBIZHLZSDANU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound is evaluated for binding affinity towards recombinant human Dopamine receptor D2 using [3H]spiperone in CHO cells at 10 uM
Measurement: Ki > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 421.57, ALogP 3.31, HBA 7, HBD 0, PSA 43.67, QED 0.76
Compound (SMILES): C1=C(CN2CCOCC2)COc2c1cccc2OC[C@H]1CNCCO1.CS(=O)(=O)O
InChIKey: JDFGAOJLDPTWBF-UNTBIKODSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor from rat cortex using [3H]mesulergine as the radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 1.16, HBA 6, HBD 1, PSA 52.19, QED 0.86
Compound (SMILES): CCN(C)[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.O=C(O)/C=C\C(=O)O
InChIKey: GJZWWIMXGJBWFD-HAEFCHRDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of reuptake of [3H]-NE (20 nM) by norepinephrine transporter
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 320.26, ALogP 5.52, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): COc1ccc2c3c1OC1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.O=C(O)/C=C/C(=O)O
InChIKey: SBJYMZFLZDJYDG-SOVXRMODSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to inhibit binding of U-69,593 to kappa opioid receptor
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 428.53, ALogP 3.88, HBA 4, HBD 2, PSA 57.72, QED 0.66
Compound (SMILES): COc1ccc(/C=C2/SC(=Nc3ccccc3)NC2=O)cc1
InChIKey: GIIJJSVNYMYHHB-RVDMUPIBSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 310.38, ALogP 3.59, HBA 4, HBD 1, PSA 50.69, QED 0.88
Compound (SMILES): COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)cc(OC)c1OC
InChIKey: FHDPQTHZTKXVCW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 403.44, ALogP 4.54, HBA 8, HBD 2, PSA 90.42, QED 0.46
Compound (SMILES): c1ccc2ncc(Nc3ccnc(Nc4ccc(OCCCN5CCCCC5)cc4)n3)cc2c1
InChIKey: FXDWNCFVVOSWKM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet
Measurement: IC50 = 8990 nM (pChEMBL 5.050000190734863)
Descriptors: MW 454.58, ALogP 5.77, HBA 7, HBD 2, PSA 75.2, QED 0.31
Compound (SMILES): COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2cccc(Cl)c2)cc1
InChIKey: IHXFHHOZRJEQBX-JYFHCDHNSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from MCHR1 after 2 hrs by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 509.05, ALogP 5.05, HBA 5, HBD 1, PSA 60.03, QED 0.41
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3cccc(C(N)=O)c3)nc3ccccc32)n1
InChIKey: FZSPKQZLGNEFOS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 360.38, ALogP 1.94, HBA 8, HBD 3, PSA 137.63, QED 0.51
Compound (SMILES): CNC(=O)Nc1ccc(Nc2nc3ccccc3n2-c2nc(C)nc(N)n2)cc1
InChIKey: LYZVYVLSMGRTPB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 389.42, ALogP 2.6, HBA 8, HBD 4, PSA 135.67, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc3ccccc3n2-c2nc(C)nc(N)n2)cc1
InChIKey: XOVOMIOHGLZGJN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 374.41, ALogP 2.8, HBA 8, HBD 3, PSA 123.64, QED 0.5
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc3ccccc3n2-c2nc(C)nc(N)n2)c1
InChIKey: BZADPNSXDHLYCT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 374.41, ALogP 2.8, HBA 8, HBD 3, PSA 123.64, QED 0.5
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3ccc4cc[nH]c4c3)nc3ccccc32)n1
InChIKey: BFUAMEMDRSZWDZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 356.39, ALogP 3.33, HBA 7, HBD 3, PSA 110.33, QED 0.46
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3ccc4cn[nH]c4c3)nc3ccccc32)n1
InChIKey: GOVRODSIEWESJN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 357.38, ALogP 2.72, HBA 8, HBD 3, PSA 123.22, QED 0.45
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3ccn(C)n3)nc3ccccc32)n1
InChIKey: YGMCOBDMWUYNPQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 321.35, ALogP 1.58, HBA 9, HBD 2, PSA 112.36, QED 0.59
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3ccn(C(F)F)n3)nc3ccccc32)n1
InChIKey: BWVQDRRLGFHKGN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 357.33, ALogP 2.44, HBA 9, HBD 2, PSA 112.36, QED 0.58
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3ccon3)nc3ccccc32)n1
InChIKey: RYMLCKLNKBGUNK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 308.31, ALogP 1.83, HBA 9, HBD 2, PSA 120.57, QED 0.59
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3n[nH]c4ccccc34)nc3ccccc32)n1
InChIKey: FYQVTANPXKLEIP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 357.38, ALogP 2.72, HBA 8, HBD 3, PSA 123.22, QED 0.45
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3cn[nH]c3)nc3ccccc32)n1
InChIKey: BZELSFNDGGUXOC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 307.32, ALogP 1.57, HBA 8, HBD 3, PSA 123.22, QED 0.52
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3ccnn3C)nc3ccccc32)n1
InChIKey: GFRZOOOOSJLVAN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 321.35, ALogP 1.58, HBA 9, HBD 2, PSA 112.36, QED 0.59
Compound (SMILES): CNC(=O)c1ccc(Nc2nc3ccccc3n2-c2nc(C)nc(N)n2)o1
InChIKey: LKZTUGNQRBBSGT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 364.37, ALogP 1.8, HBA 9, HBD 3, PSA 136.78, QED 0.5
Compound (SMILES): Cc1nc(N)nc(-n2c(NC3CCOCC3)nc3ccccc32)n1
InChIKey: RYLZKJJWQWEHSZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 325.38, ALogP 1.69, HBA 8, HBD 2, PSA 103.77, QED 0.75
Compound (SMILES): CNc1nc(C)nc(-n2c(Nc3cc[nH]n3)nc3ccccc32)n1
InChIKey: QVKFMCDAOONIMX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 321.35, ALogP 2.03, HBA 8, HBD 3, PSA 109.23, QED 0.53
Compound (SMILES): Cc1nc(NCC#N)nc(-n2c(Nc3cc[nH]n3)nc3ccccc32)n1
InChIKey: XPLCDRVACNNQQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 346.36, ALogP 1.92, HBA 9, HBD 3, PSA 133.02, QED 0.47
Compound (SMILES): Cc1nc(NCCC#N)nc(-n2c(Nc3cc[nH]n3)nc3ccccc32)n1
InChIKey: XOMIZGULIHREBM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 360.39, ALogP 2.31, HBA 9, HBD 3, PSA 133.02, QED 0.45
Compound (SMILES): C#CCNc1nc(C)nc(-n2c(Nc3cc[nH]n3)nc3ccccc32)n1
InChIKey: SSYRSGUUTKCTEB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 345.37, ALogP 2.03, HBA 8, HBD 3, PSA 109.23, QED 0.47
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3cc[nH]n3)nc3cc(F)c(F)cc32)n1
InChIKey: UYGNWAJINJYMSD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 343.3, ALogP 1.85, HBA 8, HBD 3, PSA 123.22, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)CC1
InChIKey: XDXNXAQKAHUCSV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 362.43, ALogP 3.05, HBA 4, HBD 1, PSA 61.46, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)nn2C)CC1
InChIKey: SIYPEYKSXSWWFT-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in CHO cells assessed as inhibition of NKB-induced increase of intracellular calcium level by aequorin bioluminescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 410.91, ALogP 3.71, HBA 5, HBD 0, PSA 50.6, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(C)n2)CC1
InChIKey: SFBJQTXZKXTYKE-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in CHO cells assessed as inhibition of NKB-induced increase of intracellular calcium level by aequorin bioluminescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 410.91, ALogP 3.71, HBA 5, HBD 0, PSA 50.6, QED 0.66
Compound (SMILES): COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: GXZNBYLIQYWZLV-BKMJKUGQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from MCHR1 after 2 hrs by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 509.05, ALogP 5.65, HBA 5, HBD 1, PSA 60.03, QED 0.38
Compound (SMILES): CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1
InChIKey: SZPWYHRMRFNOHH-GHTZIAJQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 using OmniMMP as substrate
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 406.47, ALogP 4.12, HBA 4, HBD 3, PSA 70.59, QED 0.28
Compound (SMILES): Cc1cc(O[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F
InChIKey: DUBRLRRJAJGWMU-LJQANCHMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 using OmniMMP as substrate
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.45, ALogP 3.79, HBA 4, HBD 3, PSA 70.59, QED 0.33
Compound (SMILES): Cc1cc(C[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F
InChIKey: PVPXSRWESCVIBD-IBGZPJMESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 using OmniMMP as substrate
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.47, ALogP 4.21, HBA 3, HBD 3, PSA 61.36, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIKey: DEYOMMQLWMIBRN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to human NK1 receptor
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 396.88, ALogP 3.7, HBA 4, HBD 1, PSA 61.46, QED 0.73
Compound (SMILES): CCCCN(c1cccc(-c2ccc(OC(F)(F)F)cc2)c1Cl)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: CFDMYSOWNDTWLE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Induction of human PPARdelta-mediated PDK4 gene expression in human skeletal muscle
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 600.06, ALogP 7.37, HBA 5, HBD 1, PSA 93.14, QED 0.25
Compound (SMILES): CCCCN(c1cccc(-c2ccc(C(F)(F)F)cc2)c1Cl)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: OVHGVXGIHHVKIC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Induction of human PPARdelta-mediated CPT1a gene expression in human skeletal muscle
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 584.06, ALogP 7.49, HBA 4, HBD 1, PSA 83.91, QED 0.27
Compound (SMILES): Cn1c(-c2ccc(-c3cnccn3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: PZAIZRLLCHXVBJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation counting
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 401.9, ALogP 5.06, HBA 5, HBD 0, PSA 56.49, QED 0.48
Compound (SMILES): Cn1c(-c2ccc(-c3cnccn3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CC(F)C1
InChIKey: QYSSEJDAEHAKCS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.34, ALogP 5.66, HBA 5, HBD 0, PSA 56.49, QED 0.4
Compound (SMILES): COc1ccc2[nH]cc(CCNC(C)=O)c2n1
InChIKey: SYJPZJMBCLGQFR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in human HEK293 cells by radioligand binding assay
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 233.27, ALogP 1.25, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: ZQPJDHAUCVEXLU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 455.55, ALogP 4.92, HBA 5, HBD 0, PSA 64.85, QED 0.62
Compound (SMILES): CCS(=O)(=O)CC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIKey: IIUAOVVCEISVLV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 441.52, ALogP 4.53, HBA 5, HBD 0, PSA 64.85, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2c(C3CCCNC3)c[nH]c12
InChIKey: WEDULMQJBAQTCR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK-1
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 319.41, ALogP 3.4, HBA 2, HBD 3, PSA 70.91, QED 0.69
Compound (SMILES): CCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccccc4)cc23)CC1
InChIKey: ZJPQAWUONSYBKW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 assessed as dissociation constant
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 425.55, ALogP 3.85, HBA 3, HBD 2, PSA 96.26, QED 0.63
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCOC)c1
InChIKey: XFJSBMXXKPHIIX-NOCHOARKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 699.72, ALogP 7.25, HBA 7, HBD 1, PSA 78.49, QED 0.14
Compound (SMILES): CN1CCC(C(=O)N2Cc3c(NC(=O)c4ccc5ccccc5c4)n[nH]c3C2(C)C)CC1
InChIKey: ITRNHZPVFGOWGQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 431.54, ALogP 3.73, HBA 4, HBD 2, PSA 81.33, QED 0.66
Compound (SMILES): OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O.OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: YRCDSVXMWSVKQF-TZYMYGJBSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1008.88
Compound (SMILES): CN1CCC(C(=O)N2Cc3c(NC(=O)c4ccncc4)n[nH]c3C2(C)C)CC1
InChIKey: GQDHKYZSKSDSNQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 382.47, ALogP 1.98, HBA 5, HBD 2, PSA 94.22, QED 0.85
Compound (SMILES): CN1CCC(C(=O)N2Cc3c(NC(=O)c4cccs4)n[nH]c3C2(C)C)CC1
InChIKey: JPAVVQWCECWANY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 387.51, ALogP 2.64, HBA 5, HBD 2, PSA 81.33, QED 0.85
Compound (SMILES): CN1CCC(C(=O)N2Cc3c(NC(=O)c4ccsc4)n[nH]c3C2(C)C)CC1
InChIKey: YYOQLHOTDBEPGW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 387.51, ALogP 2.64, HBA 5, HBD 2, PSA 81.33, QED 0.85
Compound (SMILES): CN1CCC(C(=O)N2Cc3c(NC(=O)c4ccco4)n[nH]c3C2(C)C)CC1
InChIKey: JKLNMYJBWWAZSO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 371.44, ALogP 2.17, HBA 5, HBD 2, PSA 94.47, QED 0.86
Compound (SMILES): CN1CCC(C(=O)N2Cc3c(NC(=O)C4CC4)n[nH]c3C2(C)C)CC1
InChIKey: SYCCUDVKTARJAW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 345.45, ALogP 1.68, HBA 4, HBD 2, PSA 81.33, QED 0.87
Compound (SMILES): CN1CCC(C(=O)N2Cc3c(NC(=O)C4CCC4)n[nH]c3C2(C)C)CC1
InChIKey: WDHVWMXOJHHBQJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 359.47, ALogP 2.07, HBA 4, HBD 2, PSA 81.33, QED 0.87
Compound (SMILES): CCN1CCC(C(=O)N2Cc3c(NC(=O)CC(C)C)n[nH]c3C2(C)C)CC1
InChIKey: NCSLRHGXEKHUGV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 375.52, ALogP 2.7, HBA 4, HBD 2, PSA 81.33, QED 0.83
Compound (SMILES): CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C3CC3)CC1)C2(C)C
InChIKey: PWMQUOFEZWCTAE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 387.53, ALogP 2.85, HBA 4, HBD 2, PSA 81.33, QED 0.81
Compound (SMILES): COc1ccc(C2(N3CCCCC3)CCCCC2)cc1
InChIKey: MUZGGFNYVLGUFS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of human recombinant NR1/NR2B receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.42, ALogP 4.34, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCCCOc1ccc(C2(N3CCCCC3)CCCCC2)cc1
InChIKey: FNRNPGFYFBMGEO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of human recombinant NR1/NR2B receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 315.5, ALogP 5.51, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CCCCOc1cccc(C2(N3CCCCC3)CCCCC2)c1
InChIKey: CEBHOGXHBHHBFQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of human recombinant NR1/NR2B receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.5, ALogP 5.51, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): FC(F)(F)COc1cccc(C2(N3CCCCC3)CCCCC2)c1
InChIKey: JNIAIHAEMRUXLS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of human recombinant NR1/NR2B receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 341.42, ALogP 5.27, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): c1ccc(C2(N3CCCCC3)CCCCC2)nc1
InChIKey: XOYHYXWCQCHIJH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of human recombinant NR1/NR2B receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 244.38, ALogP 3.73, HBA 2, HBD 0, PSA 16.13, QED 0.79
Compound (SMILES): O=C1NCCC1(c1ccccc1)N1CCCCC1
InChIKey: AEYNYSGQGPCHKG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of human recombinant NR1/NR2B receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 244.34, ALogP 1.89, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CN1CCC(c2ccccc2)(N2CCCCC2)C1=O
InChIKey: LBPAWUSEFJACHD-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human recombinant NR1/NR2A receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 258.36, ALogP 2.23, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=C1NCCCC1(c1ccccc1)N1CCCCC1
InChIKey: YCKNLLPKOYSTDK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human recombinant NR1/NR2A receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.36, ALogP 2.28, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CN1CCCC(c2ccccc2)(N2CCCCC2)C1=O
InChIKey: GEOJTCOUSFGWHX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human recombinant NR1/NR2A receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 272.39, ALogP 2.62, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): NC1(c2ccccc2Cl)CCCNC1=O
InChIKey: YPJCXICTXBTTEW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of human recombinant NR1/NR2B receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 224.69, ALogP 1.4, HBA 2, HBD 2, PSA 55.12, QED 0.76
Compound (SMILES): CNC1(c2ccccc2Cl)CCCNC1=O
InChIKey: OBFQENXLIIDWAD-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human recombinant NR1/NR2A receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 238.72, ALogP 1.66, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CNC1(c2ccc(OC)cc2Cl)CCCCC1=O
InChIKey: DBPZQEYKKFGMMD-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of human recombinant NR1/NR2B receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.76, ALogP 2.91, HBA 3, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): COc1ccc(C2(N3CCCCC3)CCCCC2)cc1
InChIKey: MUZGGFNYVLGUFS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human recombinant NR1/NR2A receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.42, ALogP 4.34, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCCCOc1ccc(C2(N3CCCCC3)CCCCC2)cc1
InChIKey: FNRNPGFYFBMGEO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human recombinant NR1/NR2A receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 315.5, ALogP 5.51, HBA 2, HBD 0, PSA 12.47, QED 0.64