lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OC)CCc1cc(O)c(O)cc1-3.[Cl-]
InChIKey: CUUPIALXJLKAFN-UHFFFAOYSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of Cdc42 GTPase activity assessed as incorporation of BODIPY-GTP after 40 mins by nucleotide binding competition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.36, ALogP 2.78, HBA 4, HBD 2, PSA 62.8, QED 0.56
Compound (SMILES): Oc1cc2c(cc1O)-c1cc3ccc(O)c(O)c3c[n+]1CC2.[Cl-]
InChIKey: NGTAGWUOBIRALS-UHFFFAOYSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of Cdc42 GTPase activity assessed as incorporation of BODIPY-GTP after 40 mins by nucleotide binding competition assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 296.3, ALogP 2.17, HBA 4, HBD 4, PSA 84.8, QED 0.38
Compound (SMILES): COc1cc2cc(-c3ccc4ccccc4c3)nc(C)c2cc1OC.Cl
InChIKey: FMAZMAUYKOLLLF-UHFFFAOYSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of Cdc42 GTPase activity assessed as incorporation of BODIPY-GTP after 40 mins by nucleotide binding competition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.4, ALogP 5.38, HBA 3, HBD 0, PSA 31.35, QED 0.51
Compound (SMILES): Cl.Nc1ncc(-c2ccc(C(=O)NCC3CCCNC3)cc2)nc1Oc1ccc2cc[nH]c2c1
InChIKey: MWVXSMDVRIYRSU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET by [gamma-33P]ATP based assay
Measurement: IC50 = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 442.52, ALogP 3.73, HBA 6, HBD 4, PSA 117.95, QED 0.36
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: WIYUZYBFCWCCQJ-IFKAHUTRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at mouse delta opioid receptor-1 expressed in CHO cell membranes assessed as inhibition of DPDPE-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation spectroscopic analysis
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 414.51, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): COc1ccccc1-n1c(-c2cc(O)ccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: JTWMOWRMSZZHDR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) using [gamma-33P]ATP after 30 mins by radiometric assay
Measurement: IC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 417.43, ALogP 2.35, HBA 8, HBD 2, PSA 106.55, QED 0.47
Compound (SMILES): Cl.Nc1ncc(-c2ccc(C(=O)NCC3CCCN3)cc2)nc1Oc1ccc2cc[nH]c2c1
InChIKey: VWVDBCDFJIPQEH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET by [gamma-33P]ATP based assay
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 428.5, ALogP 3.48, HBA 6, HBD 4, PSA 117.95, QED 0.37
Compound (SMILES): Cl.Nc1ncc(-c2ccc(C(=O)NCC3CCNCC3)cc2)nc1Oc1ccc2cc[nH]c2c1
InChIKey: SSEMUNBPSLIYIA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET by [gamma-33P]ATP based assay
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 442.52, ALogP 3.73, HBA 6, HBD 4, PSA 117.95, QED 0.36
Compound (SMILES): FCCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: GLHFPIWMJOHIPT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 339.45, ALogP 5, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): O=Cc1c[nH]c2c1ccc1c3ccccc3[nH]c12
InChIKey: VWNCOFUKBTYAON-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim-2
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 234.26, ALogP 3.61, HBA 1, HBD 2, PSA 48.65, QED 0.49
Compound (SMILES): NC(=O)c1c[nH]c2c1ccc1c3ccccc3[nH]c12
InChIKey: MXZKCOUOYWSEKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim-1
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 249.27, ALogP 2.9, HBA 1, HBD 3, PSA 74.67, QED 0.48
Compound (SMILES): Cl.Nc1ncc(-c2ccc(C(=O)NCC3CCNC3)cc2)nc1Oc1ccc2cc[nH]c2c1
InChIKey: XGLUPLDVBFPXCW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET by [gamma-33P]ATP based assay
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 428.5, ALogP 3.34, HBA 6, HBD 4, PSA 117.95, QED 0.37
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)O)c([N+](=O)[O-])c1)C(C)(C)CCC2(C)C
InChIKey: JIXBNHWCTLWSDM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human recombinant Gal4-tagged RXRalpha expressed in human Caco-2 cells assessed as receptor homodimerization after 24 hrs by mammalian two hybrid assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 381.47, ALogP 5.54, HBA 3, HBD 1, PSA 80.44, QED 0.56
Compound (SMILES): COc1ccccc1-n1c(-c2ccccc2)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: RCJPZVKYTXAIBI-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by [gamma33-P]ATP based assay
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 387.4, ALogP 2.34, HBA 7, HBD 1, PSA 86.32, QED 0.51
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)O)cc1F)C(C)(C)CCC2(C)C
InChIKey: JLOLISLIYVSIJM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human recombinant Gal4-tagged RXRalpha expressed in human Caco-2 cells assessed as receptor homodimerization after 24 hrs by mammalian two hybrid assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 354.47, ALogP 5.77, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)O)c(F)c1)C(C)(C)CCC2(C)C
InChIKey: HLSZUZQZXROBMJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human recombinant Gal4-tagged RXRalpha expressed in human Caco-2 cells assessed as receptor homodimerization after 24 hrs by mammalian two hybrid assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 354.47, ALogP 5.77, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): COc1ccccc1-n1c(-c2cccc(O)c2)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: XGJQUHDUEPMZTR-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 assessed as blockade of synthetic substrate phosphorylation by FRET assay
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 403.4, ALogP 2.05, HBA 8, HBD 2, PSA 106.55, QED 0.48
Compound (SMILES): O=Cc1c[nH]c2c1ccc1c3cc(Br)ccc3[nH]c12
InChIKey: KUIXBLRMWNOGNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim-1
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 313.15, ALogP 4.38, HBA 1, HBD 2, PSA 48.65, QED 0.5
Compound (SMILES): Cl.Nc1ncc(-c2ccc(C(=O)N[C@@H]3CCNC3)cc2)nc1Oc1ccc2cc[nH]c2c1
InChIKey: GDWNXVSDXMNBPF-UNTBIKODSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET by [gamma-33P]ATP based assay
Measurement: IC50 = 13680 nM (pChEMBL 4.860000133514404)
Descriptors: MW 414.47, ALogP 3.09, HBA 6, HBD 4, PSA 117.95, QED 0.4
Compound (SMILES): Cl.Nc1ncc(-c2ccc(C(=O)NC3CCNCC3)cc2)nc1Oc1ccc2cc[nH]c2c1
InChIKey: CMFHIZUNQUWOKD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET by [gamma-33P]ATP based assay
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 428.5, ALogP 3.48, HBA 6, HBD 4, PSA 117.95, QED 0.39
Compound (SMILES): CC(Oc1nc(-c2ccc(C(=O)NCC3CCCNC3)cc2)cnc1N)c1c(Cl)cccc1Cl.Cl
InChIKey: CNENNSJMKDJWPV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET by [gamma-33P]ATP based assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 500.43, ALogP 4.9, HBA 6, HBD 3, PSA 102.16, QED 0.43
Compound (SMILES): O=Cc1c[nH]c2c1ccc1c3cc(-c4ccc(F)cc4F)ccc3[nH]c12
InChIKey: BFWHRHJPPAUSLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim-1
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 346.34, ALogP 5.56, HBA 1, HBD 2, PSA 48.65, QED 0.4
Compound (SMILES): NC(=O)[C@@H]1CSCSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: KZEWGAHUIUQCHU-MYHRABSESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at mu opioid receptor (unknown origin)
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 692.86, ALogP 0.61, HBA 9, HBD 7, PSA 205.74, QED 0.17
Compound (SMILES): NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: RFLADRGLBBWMFM-QEUNAIBPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 728.9, ALogP 1.72, HBA 9, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): NC(=O)[C@@H]1CSCSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: TXTSWSKHKLPWOE-PMUGGPHNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 742.92, ALogP 1.76, HBA 9, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: LTJZIZWLFNNFEZ-QEUNAIBPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 728.9, ALogP 1.72, HBA 9, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): NC(=O)[C@@H]1CSCSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: OKDLGOPHONZHNJ-PMUGGPHNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 742.92, ALogP 1.76, HBA 9, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1
InChIKey: KVPIRJOUUUMXDV-QEUNAIBPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 728.9, ALogP 1.72, HBA 9, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): NC(=O)[C@@H]1CSCSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1
InChIKey: LTZRXOSQFJZWPG-PMUGGPHNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 742.92, ALogP 1.76, HBA 9, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1
InChIKey: HMCDTANJMSKITE-QEUNAIBPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 728.9, ALogP 1.72, HBA 9, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): NC(=O)[C@@H]1CSCSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1
InChIKey: FWDMWCQXNFZSCZ-PMUGGPHNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 742.92, ALogP 1.76, HBA 9, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): COc1ccccc1-n1c(-c2ccccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: BHOPYKPPGCTCPD-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 assessed as blockade of synthetic substrate phosphorylation by FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 401.43, ALogP 2.65, HBA 7, HBD 1, PSA 86.32, QED 0.5
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@@H](N)CCO)cc1
InChIKey: QJTVTVAQRCRXSM-KRWDZBQOSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 306.45, ALogP 3.24, HBA 3, HBD 3, PSA 75.35, QED 0.55
Compound (SMILES): c1ccc2c(c1)CC(Nc1cc(Nc3ccncc3)nc(N3CCNCC3)n1)C2
InChIKey: AMAAYJNDYUIOGC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human THP1 cells assessed as inhibition of MCP1-induced cell migration
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 387.49, ALogP 2.6, HBA 7, HBD 3, PSA 78, QED 0.62
Compound (SMILES): c1ccc2c(c1)CC(Nc1cc(N3CCNCC3)nc(Nc3ccncc3)n1)C2
InChIKey: REBGSWBYORIRGA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human THP1 cells assessed as inhibition of MCP1-induced cell migration
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 387.49, ALogP 2.6, HBA 7, HBD 3, PSA 78, QED 0.62
Compound (SMILES): COC(=O)c1ccc(/N=C/c2ccc(C(C)(C)C)cc2)cc1
InChIKey: SONMMTHLONHMSH-DEDYPNTBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 7460 nM (pChEMBL 5.130000114440918)
Descriptors: MW 295.38, ALogP 4.52, HBA 3, HBD 0, PSA 38.66, QED 0.62
Compound (SMILES): COC(=O)c1ccc(/N=C/c2ccc(O)cc2)cc1
InChIKey: RMGZSIQUVXIPDP-MHWRWJLKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 255.27, ALogP 2.93, HBA 4, HBD 1, PSA 58.89, QED 0.68
Compound (SMILES): COC(=O)c1ccc(/N=C/c2cc(OC)ccc2O)cc1
InChIKey: LHTZWZAZKLGYNX-LICLKQGHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 11250 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.3, ALogP 2.94, HBA 5, HBD 1, PSA 68.12, QED 0.69
Compound (SMILES): O=C(CCCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1
InChIKey: KNKJQCHFWAWCLO-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 3244 nM (pChEMBL 5.489999771118164)
Descriptors: MW 572.2, ALogP 5.86, HBA 5, HBD 1, PSA 69.72, QED 0.35
Compound (SMILES): O=S(=O)(CCCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1
InChIKey: OJJXSTUFZUNQQP-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 3941 nM (pChEMBL 5.400000095367432)
Descriptors: MW 608.25, ALogP 5.28, HBA 6, HBD 1, PSA 86.79, QED 0.34
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(CN(C)C)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: IAHYHCFVFBNLJM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 4162 nM (pChEMBL 5.380000114440918)
Descriptors: MW 498.72, ALogP 6.03, HBA 4, HBD 0, PSA 30.03, QED 0.34
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2nc(-c3ccccc3)ncc21
InChIKey: LSEUGCSNKVUOIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5HT2A receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 456.52, ALogP 5.05, HBA 6, HBD 0, PSA 72.12, QED 0.43
Compound (SMILES): O=C(NCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1
InChIKey: BYQQBZFUEDMIQC-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 559.16, ALogP 4.88, HBA 5, HBD 2, PSA 81.75, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QNBKVIWIMHNHRZ-XDHOZWIPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 316.43, ALogP 3.38, HBA 3, HBD 1, PSA 72.52, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NC3CCC3)CC2)c(OC)c1
InChIKey: YLVPPCIRFCDKTO-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 557 nM (pChEMBL 6.25)
Descriptors: MW 577.77, ALogP 3.54, HBA 7, HBD 1, PSA 105.25, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCC3CCOCC3)CC2)c(OC)c1
InChIKey: BPRTVWSFENDHFX-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 621.82, ALogP 3.41, HBA 8, HBD 1, PSA 114.48, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCC3CCCCC3)CC2)c(OC)c1
InChIKey: XQDRFXUPGZPPOW-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 619.85, ALogP 4.57, HBA 7, HBD 1, PSA 105.25, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: NJXZWIIMWNEOGJ-WEWKHQNJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at recombinant V1a receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 630.12, ALogP 2.87, HBA 9, HBD 1, PSA 125.92, QED 0.4
Compound (SMILES): COc1ccc(O)c(/C=N/c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: CSDKEBNKFQSWDP-CXUHLZMHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 306.34, ALogP 1.8, HBA 5, HBD 2, PSA 101.98, QED 0.84
Compound (SMILES): c1ccc2c(c1)CC(Oc1nc(Nc3ccncc3)nc(N3CCNCC3)n1)C2
InChIKey: CBZPYDUOYXRYPL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human THP1 cells assessed as inhibition of MCP1-induced cell migration
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 389.46, ALogP 1.97, HBA 8, HBD 2, PSA 88.09, QED 0.68
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: IGDSTPGRVUZEAO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 457.62, ALogP 5.68, HBA 4, HBD 1, PSA 47.02, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(C=O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: LYNLSHMBYBRFTN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 1188 nM (pChEMBL 5.920000076293945)
Descriptors: MW 469.63, ALogP 5.78, HBA 4, HBD 0, PSA 43.86, QED 0.37
Compound (SMILES): CN(CC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC(NCc2cccs2)CC1
InChIKey: QQOGEFBZLDZTLL-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 573.18, ALogP 5.22, HBA 5, HBD 1, PSA 72.96, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCc3cccs3)CC2)c(OC)c1
InChIKey: NECPFYMUAUYSCZ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 619.83, ALogP 4.25, HBA 8, HBD 1, PSA 105.25, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCc3ccsc3)CC2)c(OC)c1
InChIKey: AYFSDKAZINYIAF-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 619.83, ALogP 4.25, HBA 8, HBD 1, PSA 105.25, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCc3ccccc3)CC2)c(OC)c1
InChIKey: NNEUOWNHFVADBM-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 613.8, ALogP 4.19, HBA 7, HBD 1, PSA 105.25, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCc3ccc(F)cc3)CC2)c(OC)c1
InChIKey: RTYFXNURHRXECA-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 631.79, ALogP 4.33, HBA 7, HBD 1, PSA 105.25, QED 0.34
Compound (SMILES): COc1ccc(CNC2CCN(S(=O)(=O)CCC3CCc4ccccc4N3S(=O)(=O)c3ccc(OC)cc3OC)CC2)cc1
InChIKey: RAHQNTORFBTXPI-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 643.83, ALogP 4.2, HBA 8, HBD 1, PSA 114.48, QED 0.31
Compound (SMILES): COc1cccc(CNC2CCN(S(=O)(=O)CCC3CCc4ccccc4N3S(=O)(=O)c3ccc(OC)cc3OC)CC2)c1
InChIKey: SYIZKKJKESEDAB-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 643.83, ALogP 4.2, HBA 8, HBD 1, PSA 114.48, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NC(C)c3ccccc3)CC2)c(OC)c1
InChIKey: XBCRFHORBHXYPU-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 999 nM (pChEMBL 6)
Descriptors: MW 627.83, ALogP 4.75, HBA 7, HBD 1, PSA 105.25, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCCc3ccccc3)CC2)c(OC)c1
InChIKey: YPEFEMMVRUXHMR-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 627.83, ALogP 4.23, HBA 7, HBD 1, PSA 105.25, QED 0.32
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2ncncc21
InChIKey: APGISPPDWLSWQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5HT2A receptor
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 367.42, ALogP 2.96, HBA 5, HBD 0, PSA 63.16, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1c2ccccc2CCC1CCN1CCC(NCc2cccs2)CC1
InChIKey: YWKPGWQHNFOGPP-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 9587 nM (pChEMBL 5.019999980926514)
Descriptors: MW 530.16, ALogP 5.56, HBA 5, HBD 1, PSA 52.65, QED 0.42
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(C(C)O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: DBFHDFUSJJCBCW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 485.67, ALogP 6.02, HBA 4, HBD 1, PSA 47.02, QED 0.4
Compound (SMILES): O=S(=O)(CCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1
InChIKey: ZGLCFCFZNBHFMB-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 594.22, ALogP 4.89, HBA 6, HBD 1, PSA 86.79, QED 0.38
Compound (SMILES): CCCNC1CCN(S(=O)(=O)CCC2CCc3ccccc3N2S(=O)(=O)c2ccc(OC)cc2OC)CC1
InChIKey: XPPJMZLNLXTIMY-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 565.76, ALogP 3.4, HBA 7, HBD 1, PSA 105.25, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(C(C)=O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: JSLRBQOORJVJEV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 1541 nM (pChEMBL 5.809999942779541)
Descriptors: MW 483.66, ALogP 6.17, HBA 4, HBD 0, PSA 43.86, QED 0.34
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(CN)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: KMOVKNBFJZPRBZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 470.66, ALogP 5.43, HBA 4, HBD 1, PSA 52.81, QED 0.45
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2ncncc21
InChIKey: ZOGCPCPBHXLAHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5HT2A receptor
Measurement: Ki = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 380.42, ALogP 3.38, HBA 6, HBD 0, PSA 72.12, QED 0.69
Compound (SMILES): c1ccc2c(c1)CC(Nc1nc(Nc3ccncc3)nc(N3CCCNCC3)n1)C2
InChIKey: ONNXCWJFSRPLRR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human THP1 cells assessed as inhibition of MCP1-induced cell migration
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 402.51, ALogP 2.39, HBA 8, HBD 3, PSA 90.89, QED 0.6
Compound (SMILES): CSc1ncc2c(n1)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O
InChIKey: FNRRHBXSSQNLPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5HT2A receptor
Measurement: Ki = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 426.52, ALogP 4.1, HBA 7, HBD 0, PSA 72.12, QED 0.46
Compound (SMILES): C[C@H](c1ccccc1)n1cc([C@H](Cc2ccccc2)n2cc([C@H](Cc3ccccc3)n3cc([C@H](Cc4ccccc4)n4cc([C@@H](N)Cc5ccccc5)nn4)nn3)nn2)nn1
InChIKey: BZKPTTFMASMBMK-OBRFKISKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by FRET-based assay
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 805.99, ALogP 7.4, HBA 13, HBD 1, PSA 148.86, QED 0.1
Compound (SMILES): NCCNC(=O)[C@H](Cc1ccccc1)n1cc([C@H](Cc2ccccc2)n2cc([C@H](Cc3ccccc3)n3cc([C@H](Cc4ccccc4)n4cc([C@@H](N)Cc5ccccc5)nn4)nn3)nn2)nn1
InChIKey: ZNFSHKNMZVJMTK-WRWOYPQFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by FRET-based assay
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 892.09, ALogP 5.65, HBA 15, HBD 3, PSA 203.98, QED 0.08
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccc(F)cc2)NC(=O)N1
InChIKey: UWDAKMDJVMGIPC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 292.31, ALogP 2.41, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): O=C(O)c1ccc(/N=C/c2ccccc2)cc1
InChIKey: MREPJQZHXSDMKL-XNTDXEJSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 225.25, ALogP 3.14, HBA 2, HBD 1, PSA 49.66, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1
InChIKey: CZLMLVYXQCJOGH-XDHOZWIPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 281.36, ALogP 4.43, HBA 2, HBD 1, PSA 49.66, QED 0.85
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1c2ccccc2CCC1CCCN1CCC(NCc2cccs2)CC1
InChIKey: NNHSNTVSIBPBEP-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 2776 nM (pChEMBL 5.559999942779541)
Descriptors: MW 544.19, ALogP 5.95, HBA 5, HBD 1, PSA 52.65, QED 0.36
Compound (SMILES): c1ccc2c(c1)CC(Nc1nc(Nc3ccncc3)nc(N3CCNCC3)n1)C2
InChIKey: IINABGAHVLQZSP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human THP1 cells assessed as inhibition of MCP1-induced cell migration
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 388.48, ALogP 2, HBA 8, HBD 3, PSA 90.89, QED 0.61
Compound (SMILES): C[C@@H]1CN(c2nc(Nc3ccncc3)nc(NC3Cc4ccccc4C3)n2)CCN1
InChIKey: VLKPPDYLOIXDDP-OAHLLOKOSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human THP1 cells assessed as inhibition of MCP1-induced cell migration
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 402.51, ALogP 2.39, HBA 8, HBD 3, PSA 90.89, QED 0.6
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(CO)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: RQYQDVZKXQROMJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 3809 nM (pChEMBL 5.420000076293945)
Descriptors: MW 471.65, ALogP 5.46, HBA 4, HBD 1, PSA 47.02, QED 0.45
Compound (SMILES): COc1ccc(O)c(/C=N/c2ccc(C(=O)O)cc2)c1
InChIKey: QBUCOIMTCULYJT-CXUHLZMHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 271.27, ALogP 2.85, HBA 4, HBD 2, PSA 79.12, QED 0.84
Compound (SMILES): COC(=O)c1ccc(/N=C/c2ccccc2)cc1
InChIKey: VARGZGCBPRTJOZ-LFIBNONCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 239.27, ALogP 3.22, HBA 3, HBD 0, PSA 38.66, QED 0.61
Compound (SMILES): CNc1ncc2c(n1)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)CC2=O
InChIKey: QALOBVQQEGVYCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5HT2A receptor
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 396.47, ALogP 3, HBA 6, HBD 1, PSA 75.19, QED 0.78
Compound (SMILES): CNc1ncc2c(n1)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O
InChIKey: GFDZRHZKBRJIGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5HT2A receptor
Measurement: Ki = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 409.47, ALogP 3.42, HBA 7, HBD 1, PSA 84.15, QED 0.71
Compound (SMILES): O=C(OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1
InChIKey: WYNIZCUIDXTOCU-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 4456 nM (pChEMBL 5.349999904632568)
Descriptors: MW 560.14, ALogP 5.3, HBA 6, HBD 1, PSA 78.95, QED 0.42
Compound (SMILES): O=C(CC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1
InChIKey: BWUVASHCJZBOKE-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 544.14, ALogP 5.08, HBA 5, HBD 1, PSA 69.72, QED 0.45
Compound (SMILES): O=C(CCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1
InChIKey: ZKUDYKATSJZZEJ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 558.17, ALogP 5.47, HBA 5, HBD 1, PSA 69.72, QED 0.4
Compound (SMILES): O=S(=O)(CC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1
InChIKey: NGRSBEOWJSJJPL-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 580.2, ALogP 4.5, HBA 6, HBD 1, PSA 86.79, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCCC(C)C)CC2)c(OC)c1
InChIKey: GZEKBYKHVMXDNP-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 593.81, ALogP 4.03, HBA 7, HBD 1, PSA 105.25, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCC3CC3)CC2)c(OC)c1
InChIKey: JZKUQQJGKRTKRL-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48974
Assay: Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 577.77, ALogP 3.4, HBA 7, HBD 1, PSA 105.25, QED 0.44
Compound (SMILES): CC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4cccc(O)c4)nc32)CC1
InChIKey: HJXUNYAALNBZSU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescent immunoassay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 422.49, ALogP 2.22, HBA 8, HBD 1, PSA 96.61, QED 0.69
Compound (SMILES): Cn1ccc2cccc(-c3nc(N4CCOCC4)c4cnn(C5CCN(Cc6ccccc6)CC5)c4n3)c21
InChIKey: CSWCYAKVQTXBOF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescent immunoassay
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 507.64, ALogP 4.66, HBA 8, HBD 0, PSA 64.24, QED 0.34
Compound (SMILES): c1cc2cc(-c3nc(N4CCOCC4)c4cnn(C5CCNCC5)c4n3)ccc2[nH]1
InChIKey: HBUZKDNKAOMUML-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescent immunoassay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 403.49, ALogP 2.74, HBA 7, HBD 2, PSA 83.89, QED 0.55
Compound (SMILES): c1ccc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5cc6ccccc6[nH]5)nc43)CC2)cc1
InChIKey: LDTQDFBNNNCIHE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescent immunoassay
Measurement: IC50 = 1112 nM (pChEMBL 5.949999809265137)
Descriptors: MW 493.62, ALogP 4.65, HBA 7, HBD 1, PSA 75.1, QED 0.38
Compound (SMILES): c1cncc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5ccc6[nH]ccc6c5)nc43)CC2)c1
InChIKey: FPEIJQLXFHKLJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR by DELFIA assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 494.6, ALogP 4.04, HBA 8, HBD 1, PSA 87.99, QED 0.39
Compound (SMILES): Oc1ccccc1-c1nc(N2CCOCC2)c2cnn(C3CCN(Cc4ccccc4)CC3)c2n1
InChIKey: MATKXKBQRWTLGT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescent immunoassay
Measurement: IC50 = 3565 nM (pChEMBL 5.449999809265137)
Descriptors: MW 470.58, ALogP 3.87, HBA 8, HBD 1, PSA 79.54, QED 0.47
Compound (SMILES): c1ccc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5cccc6[nH]ccc56)nc43)CC2)cc1
InChIKey: UHCGAHYSUYCMSS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescent immunoassay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 493.62, ALogP 4.65, HBA 7, HBD 1, PSA 75.1, QED 0.38
Compound (SMILES): Oc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: VCVGIBMHLBEHEP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescent immunoassay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 470.58, ALogP 3.87, HBA 8, HBD 1, PSA 79.54, QED 0.47
Compound (SMILES): c1ccc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5ccc6[nH]ccc6c5)nc43)CC2)cc1
InChIKey: OYYLCADNQLXODI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescent immunoassay
Measurement: IC50 = 1008 nM (pChEMBL 6)
Descriptors: MW 493.62, ALogP 4.65, HBA 7, HBD 1, PSA 75.1, QED 0.38
Compound (SMILES): O=C(c1ccccc1)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4cccc(O)c4)nc32)CC1
InChIKey: AOIQRIAWTIYQBH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescent immunoassay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 484.56, ALogP 3.51, HBA 8, HBD 1, PSA 96.61, QED 0.47
Compound (SMILES): O=C(c1cccnc1)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc5[nH]ccc5c4)nc32)CC1
InChIKey: DPTZAZDLROZORV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescent immunoassay
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 508.59, ALogP 3.68, HBA 8, HBD 1, PSA 105.06, QED 0.39
Compound (SMILES): O=C(c1cccnc1)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4cccc(O)c4)nc32)CC1
InChIKey: KBDGNZKHGIJJRT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescent immunoassay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 485.55, ALogP 2.91, HBA 9, HBD 1, PSA 109.5, QED 0.47
Compound (SMILES): c1ccc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5ccc6cc[nH]c6c5)nc43)CC2)cc1
InChIKey: GCTIWFHZCUZAKE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescent immunoassay
Measurement: IC50 = 1272 nM (pChEMBL 5.900000095367432)
Descriptors: MW 493.62, ALogP 4.65, HBA 7, HBD 1, PSA 75.1, QED 0.38
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIKey: KSIUPYTYTKLWOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human TOR in HEK293 cells by DELFIA
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 470.58, ALogP 3.87, HBA 8, HBD 1, PSA 79.54, QED 0.47
Compound (SMILES): c1ccc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5cnc6ccccc6c5)nc43)CC2)cc1
InChIKey: XTCASNBTSQVTFE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescent immunoassay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 505.63, ALogP 4.72, HBA 8, HBD 0, PSA 72.2, QED 0.34
Compound (SMILES): c1ccc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5ccc6ncccc6c5)nc43)CC2)cc1
InChIKey: WZQAKCHUPLEAER-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescent immunoassay
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 505.63, ALogP 4.72, HBA 8, HBD 0, PSA 72.2, QED 0.34
Compound (SMILES): c1ccc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5cccnc5)nc43)CC2)cc1
InChIKey: SMFYFQKNPZPFGE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescent immunoassay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 455.57, ALogP 3.56, HBA 8, HBD 0, PSA 72.2, QED 0.46
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3cnn(C4CCNCC4)c3n2)c1
InChIKey: WCZSBHYATWRXOI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescent immunoassay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 380.45, ALogP 1.96, HBA 8, HBD 2, PSA 88.33, QED 0.72
Compound (SMILES): c1ccc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5ccncc5)nc43)CC2)cc1
InChIKey: IDAUJEVADRLCHP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescent immunoassay
Measurement: IC50 = 2766 nM (pChEMBL 5.559999942779541)
Descriptors: MW 455.57, ALogP 3.56, HBA 8, HBD 0, PSA 72.2, QED 0.46
Compound (SMILES): O=c1[nH]c2ccc(-c3nc(N4CCOCC4)c4cnn(C5CCN(Cc6ccccc6)CC5)c4n3)cc2[nH]1
InChIKey: GJGVISSXPUVBFU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescent immunoassay
Measurement: IC50 = 4394 nM (pChEMBL 5.360000133514404)
Descriptors: MW 510.6, ALogP 3.34, HBA 8, HBD 2, PSA 107.96, QED 0.37
Compound (SMILES): c1ccc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5cccc6cc[nH]c56)nc43)CC2)cc1
InChIKey: PVAUGYXKAQYNAV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescent immunoassay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 493.62, ALogP 4.65, HBA 7, HBD 1, PSA 75.1, QED 0.38
Compound (SMILES): COc1cc2ncnc(N(C)c3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cc3F)c2cc1OC
InChIKey: QJDQJXUQXCUXFN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-Met assessed as autophosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.53, ALogP 5.03, HBA 7, HBD 1, PSA 100.13, QED 0.38