lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(F)c(-c2c[nH]c(-c3cccc(CN4CCC(F)CC4)c3)n2)c1
InChIKey: OCAFEKFQVNWWTG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cloned CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 383.44, ALogP 4.83, HBA 3, HBD 1, PSA 41.15, QED 0.69
Compound (SMILES): FC1CCN(Cc2ccccc2-c2nc(-c3cccc(C(F)(F)F)c3)c[nH]2)CC1
InChIKey: BWQTUBOCPNZCDY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cloned CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.42, ALogP 5.7, HBA 2, HBD 1, PSA 31.92, QED 0.57
Compound (SMILES): CC1CN(Cc2ccccc2-c2nc(-c3cccc(C(F)(F)F)c3)c[nH]2)CCO1
InChIKey: OHDGLYGQXSEPBY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cloned CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.43, ALogP 4.98, HBA 3, HBD 1, PSA 41.15, QED 0.67
Compound (SMILES): Clc1cccc(-c2c[nH]c(-c3cccc(CN4CCCCC4)c3)n2)c1
InChIKey: RIIUYJZMROARCU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 351.88, ALogP 5.38, HBA 2, HBD 1, PSA 31.92, QED 0.68
Compound (SMILES): Clc1cccc(-c2c[nH]c(-c3cccc(CN4CCCCC4)c3)n2)c1Cl
InChIKey: RCHAUSSKCBRXFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 386.33, ALogP 6.04, HBA 2, HBD 1, PSA 31.92, QED 0.59
Compound (SMILES): Clc1ccc(-c2c[nH]c(-c3cccc(CN4CCCCC4)c3)n2)c(Cl)c1
InChIKey: LINXAVYNSBROCR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 386.33, ALogP 6.04, HBA 2, HBD 1, PSA 31.92, QED 0.59
Compound (SMILES): COc1ccc(F)c(-c2c[nH]c(-c3cccc(CN4CCCCC4)c3)n2)c1
InChIKey: YWDVOTYHQWVPGI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 365.45, ALogP 4.88, HBA 3, HBD 1, PSA 41.15, QED 0.7
Compound (SMILES): CCOc1ccc(F)c(-c2c[nH]c(-c3cccc(CN4CCCCC4)c3)n2)c1
InChIKey: YANWTXKOZJQDSK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 379.48, ALogP 5.27, HBA 3, HBD 1, PSA 41.15, QED 0.63
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(=O)C2C
InChIKey: PDCRQOSNBYFZJI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor expressed in baculovirus
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 352.87, ALogP 5.67, HBA 2, HBD 2, PSA 44.89, QED 0.59
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(=O)C2(C)C
InChIKey: FAZOJHMTURPXLD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor expressed in baculovirus
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 366.89, ALogP 5.85, HBA 2, HBD 2, PSA 44.89, QED 0.57
Compound (SMILES): C=CCC1(C)C(=O)C(C)(C)Nc2c(C)cc(-c3cccc4cc[nH]c34)c(Cl)c21
InChIKey: HUPZROPFBRSFDW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor expressed in baculovirus
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 392.93, ALogP 6.4, HBA 2, HBD 2, PSA 44.89, QED 0.51
Compound (SMILES): CC(C)=CCC1(C)C(=O)C(C)(C)Nc2c(C)cc(-c3cccc4cc[nH]c34)c(Cl)c21
InChIKey: VPGLREFJYMSJHR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor expressed in baculovirus
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 420.98, ALogP 7.18, HBA 2, HBD 2, PSA 44.89, QED 0.44
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(=O)C2(C)Cc1ccccc1
InChIKey: GQEDWCRZISUBTM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor expressed in baculovirus
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 442.99, ALogP 7.07, HBA 2, HBD 2, PSA 44.89, QED 0.36
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: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor expressed in baculovirus
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
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: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor expressed in baculovirus
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
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)C2(C)C
InChIKey: VWTXAIVZMCQYKU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor expressed in baculovirus
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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)CC2=O
InChIKey: XFGMXCGGNWTDQZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor expressed in baculovirus
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 338.84, ALogP 5.57, HBA 2, HBD 2, PSA 44.89, QED 0.61
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(C)(C)C2=O
InChIKey: JQKOMAQFUWNONV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor expressed in baculovirus
Measurement: Ki = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 366.89, ALogP 6.21, HBA 2, HBD 2, PSA 44.89, QED 0.54
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)[C@@H](O)[C@H]2C
InChIKey: YFJZCMOHVUUOJJ-YUNKPMOVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor expressed in baculovirus
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 354.88, ALogP 5.47, HBA 2, HBD 3, PSA 48.05, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)[C@H](C)N)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: UCEVLQJFQXOAPM-BAHRQEGZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.51, ALogP 2.33, HBA 9, HBD 1, PSA 135.13, QED 0.53
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)[C@@H](N)C(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: BYMGZZQEXWAHIJ-SYCSBVGDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 489.57, ALogP 2.96, HBA 9, HBD 1, PSA 135.13, QED 0.49
Compound (SMILES): C=C(C)C#Cc1c(C)c(OC)c(OC)c2c1OCO2
InChIKey: OJOWAFWCUHHNHF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse BV2 microglial cells assessed as NO production
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 260.29, ALogP 2.67, HBA 4, HBD 0, PSA 36.92, QED 0.77
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3=O)C(C)C(=O)O
InChIKey: DVORYMAGXQGBQK-QCMFUGJUSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse BV2 microglial cells assessed as NO production
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 468.63, ALogP 5.58, HBA 4, HBD 1, PSA 88.51, QED 0.51
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@@H]1CC3=O)C(C)C(=O)O
InChIKey: TXEJUZMIQVTZHO-JNXQNPAGSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse BV2 microglial cells assessed as NO production
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 470.65, ALogP 5.37, HBA 4, HBD 2, PSA 91.67, QED 0.51
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@@H]1CC3=O)C(C)C(=O)O
InChIKey: LVFHKUZOQUATIE-NIQDNRFFSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse BV2 microglial cells assessed as NO production
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 486.65, ALogP 4.34, HBA 5, HBD 3, PSA 111.9, QED 0.48
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3=O)C(C)C(=O)OC
InChIKey: NZJIIJSJLBIJDO-RTMVVRFTSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse BV2 microglial cells assessed as NO production
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 482.66, ALogP 5.66, HBA 5, HBD 0, PSA 77.51, QED 0.36
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3)C(C)C(=O)O
InChIKey: WTSUWKBKPMVEBO-QMHPZZQYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse BV2 microglial cells assessed as NO production
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 454.65, ALogP 6.4, HBA 3, HBD 1, PSA 71.44, QED 0.47
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@@H]1CC3=O)C(C)C(=O)OC
InChIKey: RYROPCNVGGONIU-LAMKLKFSSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse BV2 microglial cells assessed as NO production
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 486.69, ALogP 5.25, HBA 5, HBD 2, PSA 83.83, QED 0.4
Compound (SMILES): CN1C(=O)CCCc2cc(Nc3ncc(Cl)c(Nc4ccccc4C(N)=O)n3)ccc21
InChIKey: OLZPYOIWNSDNMX-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR kinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 436.9, ALogP 4.02, HBA 6, HBD 3, PSA 113.24, QED 0.56
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3C)ncc1Cl
InChIKey: JHZOJILVCGEIFB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 450.93, ALogP 4.28, HBA 6, HBD 3, PSA 99.25, QED 0.54
Compound (SMILES): CCCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3C)ncc1Cl
InChIKey: HAPYOEZQKCQEPE-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR kinase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 478.98, ALogP 5.06, HBA 6, HBD 3, PSA 99.25, QED 0.44
Compound (SMILES): CCCCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3C)ncc1Cl
InChIKey: LNDWTKJDTCDSMV-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR kinase
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 493.01, ALogP 5.45, HBA 6, HBD 3, PSA 99.25, QED 0.36
Compound (SMILES): C#CCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3C)ncc1Cl
InChIKey: AWKVKBJHESFTRA-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR kinase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 474.95, ALogP 4.28, HBA 6, HBD 3, PSA 99.25, QED 0.46
Compound (SMILES): C#CCN(C)C(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3C)ncc1Cl
InChIKey: OAWPNFPUAKEBNK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 488.98, ALogP 4.62, HBA 6, HBD 2, PSA 90.46, QED 0.49
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(C)(C)CCC(=O)N3)ncc1Cl
InChIKey: FVAJHBVTGUIFMD-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR kinase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 464.96, ALogP 4.99, HBA 6, HBD 4, PSA 108.04, QED 0.42
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)C(C)(C)CCC(=O)N3)ncc1Cl
InChIKey: YRFQWNJZGSTUOR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 482.95, ALogP 5.13, HBA 6, HBD 4, PSA 108.04, QED 0.4
Compound (SMILES): CNC(=O)c1cccc(Cl)c1Nc1nc(Nc2ccc3c(c2)C(C)(C)CCC(=O)N3)ncc1Cl
InChIKey: CXVYNVKRAHOLMU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 499.4, ALogP 5.64, HBA 6, HBD 4, PSA 108.04, QED 0.36
Compound (SMILES): CNC(=O)c1cccc(C)c1Nc1nc(Nc2ccc3c(c2)C(C)(C)CCC(=O)N3)ncc1Cl
InChIKey: JEJMGRGVWDBWRI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 478.98, ALogP 5.3, HBA 6, HBD 4, PSA 108.04, QED 0.4
Compound (SMILES): CCN1C(=O)CCC(C)(C)c2cc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)ccc21
InChIKey: MIXZFFBSISECDQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 511, ALogP 5.54, HBA 6, HBD 3, PSA 99.25, QED 0.4
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)CCC3)ncc1Cl
InChIKey: YJFOJLPHZMITIB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 454.89, ALogP 4.39, HBA 6, HBD 4, PSA 108.04, QED 0.46
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)N(CCOC)C(=O)CCC3)ncc1Cl
InChIKey: FKQKYQTXERTEMM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 512.97, ALogP 4.43, HBA 7, HBD 3, PSA 108.48, QED 0.41
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)CCC3(C)C)ncc1Cl
InChIKey: IMUUEXXPJMRNER-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-Met in human GTL16 cells by cell-based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 482.95, ALogP 5.13, HBA 6, HBD 4, PSA 108.04, QED 0.4
Compound (SMILES): CCN1C(=O)CCC(C)(C)c2ccc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)cc21
InChIKey: KHBUKOVUBUJCGM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 511, ALogP 5.54, HBA 6, HBD 3, PSA 99.25, QED 0.4
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)N(C(C)C)C(=O)CCC3(C)C)ncc1Cl
InChIKey: FUGPVNRCNPSEKE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 525.03, ALogP 5.93, HBA 6, HBD 3, PSA 99.25, QED 0.37
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)N(CCOC)C(=O)CCC3(C)C)ncc1Cl
InChIKey: PRRFEHPXFCRKNK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 541.03, ALogP 5.17, HBA 7, HBD 3, PSA 108.48, QED 0.36
Compound (SMILES): N#Cc1cc2c(N)c3c(nc2nc1Cl)CCN(Cc1ccccc1)C3
InChIKey: AJSOITFEAIHORD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 349.82, ALogP 3.3, HBA 5, HBD 1, PSA 78.83, QED 0.72
Compound (SMILES): Cc1ccc2[nH]c(=O)n3c(=O)n(-c4ccccc4)nc3c2c1
InChIKey: OGBTVLIUFUJHTH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flumazenil human recombinant alpha1beta3gamma2 GABA(A) receptor expressed in HEK293 cells after 30 mins by glass fiber filtration assay
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 292.3, ALogP 1.64, HBA 5, HBD 1, PSA 72.16, QED 0.58
Compound (SMILES): Cc1ccc(-n2nc3c4cc(CCc5ccccc5)ccc4[nH]c(=O)n3c2=O)cc1
InChIKey: OEIRQQZGARGKRG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flumazenil human recombinant alpha1beta3gamma2 GABA(A) receptor expressed in HEK293 cells after 30 mins by glass fiber filtration assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 396.45, ALogP 3.42, HBA 5, HBD 1, PSA 72.16, QED 0.51
Compound (SMILES): Cc1ccc(-n2nc3c4cc(CCc5ccsc5)ccc4[nH]c(=O)n3c2=O)cc1
InChIKey: FYOXWZFDOADHOW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flumazenil human recombinant alpha1beta3gamma2 GABA(A) receptor expressed in HEK293 cells after 30 mins by glass fiber filtration assay
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 402.48, ALogP 3.48, HBA 6, HBD 1, PSA 72.16, QED 0.5
Compound (SMILES): Cc1ccc(-n2nc3c4cc(CCc5cccnc5)ccc4[nH]c(=O)n3c2=O)cc1
InChIKey: BWWQXKSOWUMHAQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flumazenil human recombinant alpha1beta3gamma2 GABA(A) receptor expressed in HEK293 cells after 30 mins by glass fiber filtration assay
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 397.44, ALogP 2.82, HBA 6, HBD 1, PSA 85.05, QED 0.51
Compound (SMILES): Cc1ccc(-c2c(CC(=O)Nc3cccc([S+](C)[O-])c3)c(C)nc(CC(C)C)c2CN)cc1.Cl
InChIKey: AOQDDFFZSMAAEH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DDP4 in human Caco2 cells after 60 mins by spectrophotometry
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 463.65, ALogP 4.94, HBA 4, HBD 2, PSA 91.07, QED 0.46
Compound (SMILES): O=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3cccc4ccccc34)c(S(=O)(=O)O)cc2c1
InChIKey: NMBIMCYCRFBUAF-QURGRASLSA-N
Target: Deoxyribonuclease gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13609
Assay: Inhibition of human recombinant DNase gamma expressed in Rosetta DE3 cells assessed as increase in acid soluble DNA after 30 mins
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 474.47, ALogP 4.31, HBA 8, HBD 4, PSA 173.92, QED 0.25
Compound (SMILES): O=C(N[C@H](CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIKey: HIJAUEZBPWTKIV-JOCHJYFZSA-N
Target: Deoxyribonuclease gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13609
Assay: Inhibition of human recombinant DNase gamma expressed in Rosetta DE3 cells assessed as increase in acid soluble DNA after 30 mins
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 393.48, ALogP 4.95, HBA 3, HBD 2, PSA 75.63, QED 0.73
Compound (SMILES): C/C(=N\NC(=N)N)c1ccccc1
InChIKey: MRKZNCISKCWGLP-KPKJPENVSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13521.83 nM (pChEMBL 4.86899995803833)
Descriptors: MW 176.22, ALogP 0.89, HBA 2, HBD 3, PSA 74.26, QED 0.36
Compound (SMILES): N=C(N)N/N=C/c1cccc(/C=N/NC(=N)N)c1
InChIKey: XMHHBYPIBVIERY-IAGONARPSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin by fluorescence plate reader analysis
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 246.28, ALogP -0.68, HBA 4, HBD 6, PSA 148.52, QED 0.24
Compound (SMILES): N=C(N)NNC(=O)c1cccc(C(=O)NNC(=N)N)c1
InChIKey: UHBRSOWYAYJJBZ-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin by fluorescence plate reader analysis
Measurement: Ki = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.28, ALogP -2.06, HBA 4, HBD 8, PSA 182, QED 0.17
Compound (SMILES): C/C(=N\NC(=N)N)c1ccc(/C(C)=N/NC(=N)N)cc1
InChIKey: NQBYRRPKHFIVKP-ZEELXFFVSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin by fluorescence plate reader analysis
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 274.33, ALogP 0.1, HBA 4, HBD 6, PSA 148.52, QED 0.26
Compound (SMILES): N=C(N)N/N=C1\C/C(=N\NC(=N)N)c2ccccc21
InChIKey: MGGCOKCWSVJIMZ-GONBZBRSSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin by fluorescence plate reader analysis
Measurement: Ki = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 258.29, ALogP -0.54, HBA 4, HBD 6, PSA 148.52, QED 0.24
Compound (SMILES): C/C(=N\NC(=N)N)c1ccc(Oc2ccc(/C(C)=N/NC(=N)N)cc2)cc1
InChIKey: IYZZCNSHNSLCKV-ASIDMNOUSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin by fluorescence plate reader analysis
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 366.43, ALogP 1.89, HBA 5, HBD 6, PSA 157.75, QED 0.26
Compound (SMILES): C/C(=N\NC(=N)N)c1cc(NS(=O)(=O)c2ccccc2)cc(/C(C)=N/NC(=N)N)c1
InChIKey: BHYNYZPTCPONLZ-ASIDMNOUSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin by fluorescence plate reader analysis
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 429.51, ALogP 0.9, HBA 6, HBD 7, PSA 194.69, QED 0.19
Compound (SMILES): C/C(=N\NC(=N)N)c1cc(NC(=O)[C@H](N)CCCNC(=N)N)cc(/C(C)=N/NC(=N)N)c1
InChIKey: LVQHANZERMPQIE-WTUYGMNDSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin by fluorescence plate reader analysis
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 445.54, ALogP -1.37, HBA 7, HBD 11, PSA 265.54, QED 0.09
Compound (SMILES): C/C(=N\NC(=N)N)c1cc(NC(=O)CCCCNC(=N)N)cc(/C(C)=N/NC(=N)N)c1
InChIKey: ZRGFUKNZBQIRDT-ILLNUACUSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin by fluorescence plate reader analysis
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 430.52, ALogP -0.31, HBA 6, HBD 10, PSA 239.52, QED 0.1
Compound (SMILES): C/C(=N\NC(=N)N)c1cc(NC(=O)CCCNC(=N)N)cc(/C(C)=N/NC(=N)N)c1
InChIKey: ROHYSSYNQCICAA-AGGYBRLQSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin by fluorescence plate reader analysis
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 416.49, ALogP -0.7, HBA 6, HBD 10, PSA 239.52, QED 0.11
Compound (SMILES): C/C(=N\NC(=N)N)c1cc(NC(=O)CCCCCNC(=N)N)cc(/C(C)=N/NC(=N)N)c1
InChIKey: IXXQQNRFKZTEFJ-VBNCLUCLSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin by fluorescence plate reader analysis
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 444.55, ALogP 0.08, HBA 6, HBD 10, PSA 239.52, QED 0.1
Compound (SMILES): C/C(=N\NC(=N)N)c1cc(NC(=O)CCCN)cc(/C(C)=N/NC(=N)N)c1
InChIKey: CBMUVWPVEHHTKS-WDBPGAOMSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin by fluorescence plate reader analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 374.45, ALogP -0.22, HBA 6, HBD 8, PSA 203.64, QED 0.18
Compound (SMILES): C/C(=N/NC(=N)N)c1cc(NC(=O)CC(=O)Nc2cc(/C(C)=N/NC(=N)N)cc(/C(C)=N/NC(=N)N)c2)cc(/C(C)=N/NC(=N)N)c1
InChIKey: LOYHAPCSDZOFKD-DQXFSLNGSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin by fluorescence plate reader analysis
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 646.72, ALogP -0.52, HBA 10, HBD 14, PSA 355.24, QED 0.06
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(COC(c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)O)CC[C@]43C)[C@@H]12
InChIKey: QGOYMERPQDWYMI-PSZMUPATSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 731.03, ALogP 11.42, HBA 3, HBD 2, PSA 83.83, QED 0.15
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(COC(c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CC(=O)OC)[C@H](C(C)(C)C(=O)OC)CC[C@]43C)[C@@H]12
InChIKey: WNFNOEWYRUOREW-MWDQPZIQSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 759.08, ALogP 11.59, HBA 5, HBD 0, PSA 61.83, QED 0.11
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(COC(c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](C(=O)OC)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: UZYCFHGNNBHDCM-OFLMIMFGSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 729.06, ALogP 11.02, HBA 4, HBD 1, PSA 55.76, QED 0.14
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(COC(c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](C(=O)OC)[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: UPOLNOQXNNKOPU-BSCYXZJSSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 771.1, ALogP 11.59, HBA 5, HBD 0, PSA 61.83, QED 0.12
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](C(=O)OC)[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: ZVORJAOTURUIIX-SREYNKHISA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a
Measurement: IC50 = 53800 nM (pChEMBL 4.269999980926514)
Descriptors: MW 526.76, ALogP 6.78, HBA 5, HBD 0, PSA 69.67, QED 0.23
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](C(=O)OC)[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: BNVHFZVZCGWDHC-QDZFLEKYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a
Measurement: IC50 = 46400 nM (pChEMBL 4.329999923706055)
Descriptors: MW 542.76, ALogP 6.67, HBA 5, HBD 1, PSA 89.9, QED 0.32
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-Way100635 from human 5HT1A receptor expressed in stable CHO cell membranes by radioligand binding assay
Measurement: Ki = 1395 nM (pChEMBL 5.860000133514404)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-Way100635 from human 5HT1A receptor expressed in stable CHO cell membranes by radioligand binding assay
Measurement: Ki = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 487.99, ALogP 7.25, HBA 2, HBD 1, PSA 23.47, QED 0.38
Compound (SMILES): O=C(c1cccc(C#Cc2ccccc2)c1)N1CCN(c2ccccn2)CC1
InChIKey: KWNYPHGYOPXYPZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 367.45, ALogP 3.44, HBA 3, HBD 0, PSA 36.44, QED 0.65
Compound (SMILES): COc1cccc(C#Cc2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)c1
InChIKey: MIDALIZEHITHJZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 397.48, ALogP 3.45, HBA 4, HBD 0, PSA 45.67, QED 0.64
Compound (SMILES): Nc1cccc(C#Cc2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)c1
InChIKey: CBLQQYHSQLWVKU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 382.47, ALogP 3.03, HBA 4, HBD 1, PSA 62.46, QED 0.55
Compound (SMILES): COc1ccc(C#Cc2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)cc1
InChIKey: NJOUYROALUIOFM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 397.48, ALogP 3.45, HBA 4, HBD 0, PSA 45.67, QED 0.64
Compound (SMILES): Cc1ccc(C#Cc2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)cc1
InChIKey: QYACSSZGOLMJTL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 1906 nM (pChEMBL 5.71999979019165)
Descriptors: MW 381.48, ALogP 3.75, HBA 3, HBD 0, PSA 36.44, QED 0.63
Compound (SMILES): O=C(c1cccc(C#CCc2ccccc2)c1)N1CCN(c2ccccn2)CC1
InChIKey: JYRNMJXVVCDCKZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 381.48, ALogP 3.64, HBA 3, HBD 0, PSA 36.44, QED 0.65
Compound (SMILES): O=C(c1cccc(C#Cc2ccccn2)c1)N1CCN(c2ccccn2)CC1
InChIKey: SKRSKXWMVPWLPO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 368.44, ALogP 2.84, HBA 4, HBD 0, PSA 49.33, QED 0.65
Compound (SMILES): O=C(c1cccc(C#Cc2ccccc2)c1)N1CCN(c2cnccn2)CC1
InChIKey: OQNZUNDEYWFXBJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 368.44, ALogP 2.84, HBA 4, HBD 0, PSA 49.33, QED 0.65
Compound (SMILES): O=C(c1cccc(C#Cc2ccccc2)c1)N1CCN(c2ccncn2)CC1
InChIKey: RNMLLVAVDXVWJE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 368.44, ALogP 2.84, HBA 4, HBD 0, PSA 49.33, QED 0.65
Compound (SMILES): Cc1ccc(N2CCN(C(=O)c3cccc(C#Cc4ccccc4)c3)CC2)nc1
InChIKey: OFKCBURILPWBLG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 381.48, ALogP 3.75, HBA 3, HBD 0, PSA 36.44, QED 0.63
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1ccccc1
InChIKey: OGWQBBWUAWYTIK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 397.48, ALogP 3.45, HBA 4, HBD 0, PSA 45.67, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3cnccn3)CC2)cc1C#Cc1ccccc1
InChIKey: TXOGQEKHNHEKSN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 398.47, ALogP 2.85, HBA 5, HBD 0, PSA 58.56, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccncn3)CC2)cc1C#Cc1ccccc1
InChIKey: ZTUZNTGLBQIDLC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 398.47, ALogP 2.85, HBA 5, HBD 0, PSA 58.56, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccc(C)cn3)CC2)cc1C#Cc1ccccc1
InChIKey: WYSHVNGFEMIGST-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 411.51, ALogP 3.76, HBA 4, HBD 0, PSA 45.67, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1ccccc1
InChIKey: COFRHXMGMXVWDH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 381.48, ALogP 3.75, HBA 3, HBD 0, PSA 36.44, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3cnccn3)CC2)cc1C#Cc1ccccc1
InChIKey: GRKAFAIQXCQNBM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 382.47, ALogP 3.15, HBA 4, HBD 0, PSA 49.33, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccncn3)CC2)cc1C#Cc1cccc(Cl)c1
InChIKey: MTJPYUMSXZZZOW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 432.91, ALogP 3.5, HBA 5, HBD 0, PSA 58.56, QED 0.59
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1ccccn1
InChIKey: IHELWHOGIXQUBH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 398.47, ALogP 2.85, HBA 5, HBD 0, PSA 58.56, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccncn3)CC2)cc1C#Cc1ccccn1
InChIKey: RJSXQCZCKRJJDW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 399.45, ALogP 2.24, HBA 6, HBD 0, PSA 71.45, QED 0.63
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1cccc(C)n1
InChIKey: CFASCWUCSYDJAJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 412.49, ALogP 3.16, HBA 5, HBD 0, PSA 58.56, QED 0.62
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1nccs1
InChIKey: RCQGDNPNQINBIG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 404.5, ALogP 2.91, HBA 6, HBD 0, PSA 58.56, QED 0.63
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccc(C)cn3)CC2)cc1C#Cc1ccccn1
InChIKey: MHQMOOAYDCKINC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 412.49, ALogP 3.16, HBA 5, HBD 0, PSA 58.56, QED 0.62
Compound (SMILES): C/C(=N/NC(=N)N)c1cc(OCC(=O)Nc2cc(/C(C)=N\NC(=N)N)cc(/C(C)=N/NC(=N)N)c2)cc(/C(C)=N\NC(=N)N)c1
InChIKey: FQWHOKUCULRZGP-ZRJVZSFSSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin by fluorescence plate reader analysis
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 619.7, ALogP -0.47, HBA 10, HBD 13, PSA 335.37, QED 0.08
Compound (SMILES): C/C(=N/NC(=N)N)c1cc(NC(=O)COc2ccccc2)cc(/C(C)=N/NC(=N)N)c1
InChIKey: PXAOGFDGXBTDQU-MKMZHBJZSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin by fluorescence plate reader analysis
Measurement: Ki = 5610 nM (pChEMBL 5.25)
Descriptors: MW 423.48, ALogP 1.12, HBA 6, HBD 7, PSA 186.85, QED 0.19
Compound (SMILES): C/C(=N/NC(=N)N)c1cccc(OCC(=O)Nc2cc(/C(C)=N\NC(=N)N)cc(/C(C)=N/NC(=N)N)c2)c1
InChIKey: RENOTXJTGMEFRW-LKNSEYJMSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin by fluorescence plate reader analysis
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 521.59, ALogP 0.33, HBA 8, HBD 10, PSA 261.11, QED 0.12
Compound (SMILES): C/C(=N/NC(=N)N)c1cc(NC(=O)COc2ccc(/C(C)=N/NC(=N)N)cc2)cc(/C(C)=N/NC(=N)N)c1
InChIKey: NDCJYVPHWXEIAK-DMRJWZPESA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin by fluorescence plate reader analysis
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 521.59, ALogP 0.33, HBA 8, HBD 10, PSA 261.11, QED 0.12
Compound (SMILES): C/C(=N/NC(=N)N)c1cc(OCC(=O)Nc2ccccc2)cc(/C(C)=N\NC(=N)N)c1
InChIKey: HCFZYYQDUFBMOR-KTDSDSLMSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin by fluorescence plate reader analysis
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 423.48, ALogP 1.12, HBA 6, HBD 7, PSA 186.85, QED 0.19
Compound (SMILES): c1cc(-c2cnc3[nH]ccc3c2)ccn1
InChIKey: DIISUKSMCVCTCF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human p110alpha PI3K fragment by AlphaScreen assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): Nc1ncnc2sc(-c3ccncc3)nc12
InChIKey: CXVHESBKNGKION-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human p110alpha PI3K fragment by AlphaScreen assay
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 229.27, ALogP 1.73, HBA 6, HBD 1, PSA 77.58, QED 0.69
Compound (SMILES): Oc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: PUSDKWRYIDOGQV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human p110alpha PI3K fragment by AlphaScreen assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 212.21, ALogP 2.6, HBA 4, HBD 1, PSA 59.15, QED 0.67
Compound (SMILES): Cc1cc(-c2cnc(N)c(C(N)=O)c2)ccn1
InChIKey: OGOZUAZRHLCAFI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K p110beta catalytic subunit by AlphaScreen competition assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 228.25, ALogP 1.13, HBA 4, HBD 2, PSA 94.89, QED 0.81
Compound (SMILES): Nc1nc2nc(-c3ccncc3)ccn2n1
InChIKey: JQNAIAJHHOQJNX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human p110alpha PI3K fragment by AlphaScreen assay
Measurement: IC50 > 83300 nM (pChEMBL 4.078999996185303)
Descriptors: MW 212.22, ALogP 0.77, HBA 6, HBD 1, PSA 81.99, QED 0.64
Compound (SMILES): Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: ZCTHPTXYNUMPGE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human p110alpha PI3K fragment by AlphaScreen assay
Measurement: IC50 > 83300 nM (pChEMBL 4.078999996185303)
Descriptors: MW 211.22, ALogP 2.47, HBA 4, HBD 1, PSA 64.94, QED 0.63
Compound (SMILES): O=c1[nH]cnc2cc(N3CCOCC3)ccc12
InChIKey: NBTYLMFLZWTFJP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human p110alpha PI3K fragment by AlphaScreen assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 231.25, ALogP 0.76, HBA 4, HBD 1, PSA 58.22, QED 0.79
Compound (SMILES): c1cc(N2CCOCC2)c2cn[nH]c2n1
InChIKey: PQNSEPUCIJQTJL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human p110alpha PI3K fragment by AlphaScreen assay
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 204.23, ALogP 0.79, HBA 4, HBD 1, PSA 54.04, QED 0.75
Compound (SMILES): Cc1nc(N2CCOCC2)sc1C(=O)O
InChIKey: IGJJRJBRRJIZBH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human p110alpha PI3K fragment by AlphaScreen assay
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 228.27, ALogP 0.99, HBA 5, HBD 1, PSA 62.66, QED 0.82
Compound (SMILES): Nc1ncnc2nc(N3CCOCC3)ncc12
InChIKey: NVTQTWYSTVDQFX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human p110alpha PI3K fragment by AlphaScreen assay
Measurement: IC50 = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 232.25, ALogP -0.16, HBA 7, HBD 1, PSA 90.05, QED 0.73
Compound (SMILES): CN(C)c1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: XJQQNUIAWBKNIC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K p110beta catalytic subunit by AlphaScreen competition assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 224.26, ALogP -0.33, HBA 5, HBD 1, PSA 61.46, QED 0.75
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 human p110alpha PI3K fragment by AlphaScreen assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 257.32, ALogP 2.95, HBA 5, HBD 1, PSA 61.03, QED 0.77
Compound (SMILES): Nc1nc2cc(-c3ccncc3)ccc2s1
InChIKey: DLDFPMAJUXWLLG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human p110alpha PI3K fragment by AlphaScreen assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 227.29, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.7
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 human p110alpha PI3K fragment by AlphaScreen assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 227.29, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): Nc1nc2ccc(-c3cccc(O)c3)cc2s1
InChIKey: RHVQMWASYJPMIL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human p110alpha PI3K fragment by AlphaScreen assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 242.3, ALogP 3.25, HBA 4, HBD 2, PSA 59.14, QED 0.69
Compound (SMILES): Cn1ccc2cc(N)ncc21
InChIKey: XPGBLTMNJKIDNL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K p110beta catalytic subunit by AlphaScreen competition assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 147.18, ALogP 1.16, HBA 3, HBD 1, PSA 43.84, QED 0.61
Compound (SMILES): Nc1nonc1-c1noc(Cc2cccs2)n1
InChIKey: ALUQENFNJJUZKD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K p110beta catalytic subunit by AlphaScreen competition assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 249.25, ALogP 1.35, HBA 8, HBD 1, PSA 103.86, QED 0.75
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC(C)(C)N1
InChIKey: WNIRIUAQGASKHI-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay
Measurement: Kd = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 355.84, ALogP 2.84, HBA 3, HBD 3, PSA 70.23, QED 0.71