lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIKey: OJPCZEDCYHLAEY-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 496.52, ALogP 2.93, HBA 7, HBD 3, PSA 136.46, QED 0.48
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(CC)(c1cc(F)cc(F)c1)O2
InChIKey: ICDYHYNUXPDZEQ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 497.55, ALogP 4.22, HBA 7, HBD 2, PSA 116.59, QED 0.45
Compound (SMILES): O=C(Nc1ccccn1)Nc1csc(-c2ccncc2)n1
InChIKey: URBCMMCMDJBTCF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 by HTRF assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 297.34, ALogP 3.24, HBA 5, HBD 2, PSA 79.8, QED 0.78
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(c1ccc(F)c(F)c1)O2
InChIKey: UGOGQLRJKMMHMF-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 483.52, ALogP 3.83, HBA 7, HBD 2, PSA 116.59, QED 0.49
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1cccc(C(F)(F)F)c1)O2
InChIKey: ONRGYKGRPVMXIR-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 528.54, ALogP 3.67, HBA 7, HBD 3, PSA 136.46, QED 0.44
Compound (SMILES): CN(C)Cc1cc(OCCF)ccc1Sc1ccccc1N
InChIKey: PWAQSKSFOYUNMV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 320.43, ALogP 3.83, HBA 4, HBD 1, PSA 38.49, QED 0.79
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1ccc(Cl)cc1)O2
InChIKey: HOBWYNFQYPRIDL-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 494.98, ALogP 3.3, HBA 7, HBD 3, PSA 136.46, QED 0.48
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: OXVUXGFZHDKYLS-QUFHAEKXSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.71, ALogP 5.18, HBA 4, HBD 4, PSA 97.99, QED 0.38
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1cccc(Cl)c1)O2
InChIKey: GSVXELNDGOHLPO-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 494.98, ALogP 3.3, HBA 7, HBD 3, PSA 136.46, QED 0.48
Compound (SMILES): CN(C)Cc1cc(OCCF)ccc1Sc1ccc(F)cc1N
InChIKey: XFIVQANHMYEPDG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 338.42, ALogP 3.97, HBA 4, HBD 1, PSA 38.49, QED 0.78
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: OXVUXGFZHDKYLS-BLIWDXROSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SENP1 assessed as reduction in deSUMOylation using RanGAP1-SUMO1 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 488.71, ALogP 5.18, HBA 4, HBD 4, PSA 97.99, QED 0.38
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1cc(F)ccc1F)O2
InChIKey: KJGSLJURFWWLOL-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 496.52, ALogP 2.93, HBA 7, HBD 3, PSA 136.46, QED 0.48
Compound (SMILES): CN(C)Cc1cc(OCCF)ccc1Sc1ccc(Cl)cc1N
InChIKey: VGVAYDIHTPWEKS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]N-(3'-iodopropen-2'yl)-2-beta-carbomethoxy-3-beta-(4-chlorophenyl)tropane from DAT expressed in LLCPK1 cells
Measurement: Ki = 847 nM (pChEMBL 6.070000171661377)
Descriptors: MW 354.88, ALogP 4.48, HBA 4, HBD 1, PSA 38.49, QED 0.74
Compound (SMILES): CN(C)Cc1cc(OCCF)ccc1Sc1ccc(Br)cc1N
InChIKey: ZGPGDMLZVXIWAH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 399.33, ALogP 4.59, HBA 4, HBD 1, PSA 38.49, QED 0.69
Compound (SMILES): CN(C)Cc1cc(OCCCF)ccc1Sc1ccccc1N
InChIKey: QEMMIBZQGYYMNU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]N-(3'-iodopropen-2'yl)-2-beta-carbomethoxy-3-beta-(4-chlorophenyl)tropane from DAT expressed in LLCPK1 cells
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 334.46, ALogP 4.22, HBA 4, HBD 1, PSA 38.49, QED 0.58
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@](C)(c1ccccc1)O2
InChIKey: UQHQDWYHACOCCN-VWLOTQADSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 460.54, ALogP 2.65, HBA 7, HBD 3, PSA 136.46, QED 0.51
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@@](C)(c1ccccc1)O2
InChIKey: UQHQDWYHACOCCN-RUZDIDTESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 460.54, ALogP 2.65, HBA 7, HBD 3, PSA 136.46, QED 0.51
Compound (SMILES): CN(C)Cc1cc(OCCCF)ccc1Sc1ccc(F)cc1N
InChIKey: HFHWEFNEZUUCLY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 352.45, ALogP 4.36, HBA 4, HBD 1, PSA 38.49, QED 0.57
Compound (SMILES): CN(C)Cc1cc(OCCCF)ccc1Sc1ccc(Br)cc1N
InChIKey: QLIVPGJLVJVMJT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 413.36, ALogP 4.98, HBA 4, HBD 1, PSA 38.49, QED 0.49
Compound (SMILES): CN(C)Cc1cc(OCCO)ccc1Sc1ccccc1N
InChIKey: CFBLMCGUBGGURK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]N-(3'-iodopropen-2'yl)-2-beta-carbomethoxy-3-beta-(4-chlorophenyl)tropane from DAT expressed in LLCPK1 cells
Measurement: Ki = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 318.44, ALogP 2.85, HBA 5, HBD 2, PSA 58.72, QED 0.77
Compound (SMILES): CN(C)Cc1cc(OCCO)ccc1Sc1ccc(F)cc1N
InChIKey: APMCQNBYSJNSHZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 336.43, ALogP 2.99, HBA 5, HBD 2, PSA 58.72, QED 0.76
Compound (SMILES): CN(C)Cc1cc(OCCCO)ccc1Sc1ccccc1N
InChIKey: ZXTNAQHXTXATFR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]N-(3'-iodopropen-2'yl)-2-beta-carbomethoxy-3-beta-(4-chlorophenyl)tropane from DAT expressed in LLCPK1 cells
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 332.47, ALogP 3.24, HBA 5, HBD 2, PSA 58.72, QED 0.57
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCO)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIKey: BZQDCQHUEYPQIB-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 469.49, ALogP 3.17, HBA 7, HBD 3, PSA 127.59, QED 0.51
Compound (SMILES): CN(C)Cc1cc(OCCCO)ccc1Sc1ccc(Br)cc1N
InChIKey: CLVQITJMWWKDJN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 411.37, ALogP 4.01, HBA 5, HBD 2, PSA 58.72, QED 0.51
Compound (SMILES): COc1ccc(Sc2ccccc2N)c(CN(C)C)c1
InChIKey: SZDGGXPDQJKRHQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]N-(3'-iodopropen-2'yl)-2-beta-carbomethoxy-3-beta-(4-chlorophenyl)tropane from DAT expressed in LLCPK1 cells
Measurement: Ki = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 288.42, ALogP 3.49, HBA 4, HBD 1, PSA 38.49, QED 0.85
Compound (SMILES): CN(C)Cc1cc(O)ccc1Sc1ccccc1N
InChIKey: WTZRMYOBIYKNQJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]N-(3'-iodopropen-2'yl)-2-beta-carbomethoxy-3-beta-(4-chlorophenyl)tropane from DAT expressed in LLCPK1 cells
Measurement: Ki = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 274.39, ALogP 3.19, HBA 4, HBD 2, PSA 49.49, QED 0.84
Compound (SMILES): COc1ccc(Cn2c(CCC3C=Nc4ccccc43)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN)cc1
InChIKey: NZODTSQMLLGMML-OLVCOQPYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 547.66, ALogP 4.61, HBA 7, HBD 3, PSA 123.21, QED 0.22
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN)cc1
InChIKey: OZSZELOMMMKWTM-HHHXNRCGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 508.63, ALogP 3.96, HBA 6, HBD 3, PSA 110.85, QED 0.25
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN)c(OC)c1
InChIKey: WWQWKRWAIHYINO-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 577.69, ALogP 4.45, HBA 7, HBD 4, PSA 135.87, QED 0.17
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCO)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIKey: CAJZACFJOXOVAH-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 455.47, ALogP 2.78, HBA 7, HBD 3, PSA 127.59, QED 0.54
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN)c(OC)c1
InChIKey: UBXHWKKKGGECRZ-HHHXNRCGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 538.65, ALogP 3.97, HBA 7, HBD 3, PSA 120.08, QED 0.22
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCCO)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIKey: NAJFOBIBNBUZAN-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 483.52, ALogP 3.56, HBA 7, HBD 3, PSA 127.59, QED 0.44
Compound (SMILES): CCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN)cc1
InChIKey: FLMXGJYIFYQORQ-MUUNZHRXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 506.65, ALogP 4.51, HBA 5, HBD 3, PSA 101.62, QED 0.25
Compound (SMILES): O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIKey: DEFVIWRASFVYLL-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 380.35, ALogP -2.04, HBA 8, HBD 4, PSA 174.14, QED 0.2
Compound (SMILES): NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1-c1ccccc1
InChIKey: MNJBFWNIEUCCFS-RUZDIDTESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.57, ALogP 3.89, HBA 5, HBD 3, PSA 101.62, QED 0.31
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(=O)CO)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIKey: AHPZPEPKIIZAJI-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 512.52, ALogP 1.9, HBA 8, HBD 4, PSA 156.69, QED 0.37
Compound (SMILES): COc1ccc(-n2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN)c(OC)c1
InChIKey: MSFIVLSDUGNPCO-RUZDIDTESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 524.63, ALogP 3.91, HBA 7, HBD 3, PSA 120.08, QED 0.24
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCC(=O)NC)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIKey: YHWFSBOTUBZNFO-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 496.52, ALogP 2.93, HBA 7, HBD 3, PSA 136.46, QED 0.48
Compound (SMILES): CCc1ccc(-n2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN)cc1
InChIKey: ZKRKDYYBSBSWFU-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 531.66, ALogP 4.94, HBA 5, HBD 4, PSA 117.41, QED 0.2
Compound (SMILES): CCNC(=O)CN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2ccc(-c3c(N)nc(N)nc3CC)cc21
InChIKey: YSDAMWLCNDERLC-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 496.52, ALogP 2.93, HBA 7, HBD 3, PSA 136.46, QED 0.48
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNS(C)(=O)=O)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIKey: WAMCIKGNVJZNAS-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 532.57, ALogP 2.34, HBA 8, HBD 3, PSA 153.53, QED 0.42
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(=O)OC)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIKey: MNEZWRIUOPOINT-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 512.52, ALogP 3.15, HBA 8, HBD 3, PSA 145.69, QED 0.46
Compound (SMILES): COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](C)N)=NNC2CCc2ccccc2)cc1
InChIKey: JRHVNIXTOASGKA-ZHCBNKOXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 524.67, ALogP 3.93, HBA 6, HBD 4, PSA 107.77, QED 0.24
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCC#N)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIKey: YTQRMQYHTODFGQ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 478.5, ALogP 4.09, HBA 7, HBD 2, PSA 131.15, QED 0.51
Compound (SMILES): CCc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](C)N)=NNC2CCc2ccccc2)cc1
InChIKey: OWODAMPWWKUVRG-TVLARAQISA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 522.7, ALogP 4.48, HBA 5, HBD 4, PSA 98.54, QED 0.23
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC(F)(F)F)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIKey: JJWMJWGVQCRRFZ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 537.49, ALogP 4.72, HBA 7, HBD 2, PSA 116.59, QED 0.33
Compound (SMILES): COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)CCN)=NNC2CCc2ccccc2)cc1
InChIKey: LECMDHXZFJRKEA-FICMROCWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 524.67, ALogP 3.93, HBA 6, HBD 4, PSA 107.77, QED 0.22
Compound (SMILES): COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](N)Cc3ccccc3)=NNC2CCc2ccccc2)cc1
InChIKey: ZPQUPYAMVNDHEC-FBKNANETSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 600.77, ALogP 5.15, HBA 6, HBD 4, PSA 107.77, QED 0.15
Compound (SMILES): CCOCCCN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2ccc(-c3c(N)nc(N)nc3CC)cc21
InChIKey: IPXPSGDBCIRUBU-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 497.55, ALogP 4.22, HBA 7, HBD 2, PSA 116.59, QED 0.45
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCOCC(F)(F)F)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIKey: FJQHVRLZNOVKOO-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 537.49, ALogP 4.37, HBA 7, HBD 2, PSA 116.59, QED 0.34
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCC(F)(F)F)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIKey: UERMDDSMFCIPGD-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 521.49, ALogP 5.13, HBA 6, HBD 2, PSA 107.36, QED 0.44
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCC(F)(F)F)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2
InChIKey: UERMDDSMFCIPGD-DEOSSOPVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin by fluorescent tGFP assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 521.49, ALogP 5.13, HBA 6, HBD 2, PSA 107.36, QED 0.44
Compound (SMILES): COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]3CCCN3)=NNC2CCc2ccccc2)cc1
InChIKey: ZIGBQOIHVMIXMQ-RLZXXUCQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 550.71, ALogP 4.33, HBA 6, HBD 4, PSA 93.78, QED 0.22
Compound (SMILES): COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CCCN3)=NNC2CCc2ccccc2)cc1
InChIKey: ZIGBQOIHVMIXMQ-KCUXUGRMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 550.71, ALogP 4.33, HBA 6, HBD 4, PSA 93.78, QED 0.22
Compound (SMILES): COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]3CCCN3)=NNC2CCc2ccccc2)c(OC)c1
InChIKey: DZLSIYVTHCUQRB-CVTMBVITSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 580.73, ALogP 4.34, HBA 7, HBD 4, PSA 103.01, QED 0.2
Compound (SMILES): CCc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]3CCCN3)=NNC2CCc2ccccc2)cc1
InChIKey: XLMFICPNJSXKBQ-JGIBFQFJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 548.74, ALogP 4.89, HBA 5, HBD 4, PSA 84.55, QED 0.22
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)C1=NNC(CCc2ccccc2)N1c1ccccc1)[C@@H]1CCCN1
InChIKey: KPHILJBJZJWDQY-POZJPKTBSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 506.65, ALogP 4.33, HBA 5, HBD 4, PSA 84.55, QED 0.27
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2)cc1
InChIKey: MOJIJWBWUZNLBR-RKJPZGCHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 564.69, ALogP 3.72, HBA 7, HBD 4, PSA 117.09, QED 0.19
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCNC2)cc1
InChIKey: FABXLMBOGKCWFI-OOOSNSGVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 601.75, ALogP 5.48, HBA 6, HBD 4, PSA 112.65, QED 0.16
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCNC2)cc1
InChIKey: JEBWQRLWYAVSFG-SUYBVONHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 562.72, ALogP 5, HBA 6, HBD 3, PSA 96.86, QED 0.21
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCNC2)cc1
InChIKey: JEBWQRLWYAVSFG-MXBOTTGLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 562.72, ALogP 5, HBA 6, HBD 3, PSA 96.86, QED 0.21
Compound (SMILES): CCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCNC2)cc1
InChIKey: SINROGNKCLMROR-GMCHKSTQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 560.75, ALogP 5.55, HBA 5, HBD 3, PSA 87.63, QED 0.2
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCCCN2)cc1
InChIKey: FAURKORJKUNELM-ZHZZGXISSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 601.75, ALogP 5.62, HBA 6, HBD 4, PSA 112.65, QED 0.15
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCCN2)cc1
InChIKey: ZYAIAJWIMAJKGE-FIRIVFDPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 562.72, ALogP 5.14, HBA 6, HBD 3, PSA 96.86, QED 0.21
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2)cc1
InChIKey: ZYAIAJWIMAJKGE-IOWSJCHKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 562.72, ALogP 5.14, HBA 6, HBD 3, PSA 96.86, QED 0.21
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2)c(OC)c1
InChIKey: LTZQHKKUJQVOBT-IOWSJCHKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 592.74, ALogP 5.15, HBA 7, HBD 3, PSA 106.09, QED 0.19
Compound (SMILES): COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)C3CCNCC3)=NNC2CCc2ccccc2)cc1
InChIKey: QCKMIGALAIJJHV-XGDNGBMYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 564.73, ALogP 4.58, HBA 6, HBD 4, PSA 93.78, QED 0.21
Compound (SMILES): COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)C3CCNCC3)=NNC2CCc2ccccc2)c(OC)c1
InChIKey: GCXIVBRAVKUGNP-GWLFDFPQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 594.76, ALogP 4.59, HBA 7, HBD 4, PSA 103.01, QED 0.19
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)C1=NNC(CCc2ccccc2)N1c1ccccc1)C1CCNCC1
InChIKey: HDGIRANBJXMXEK-IDCGIGBZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 520.68, ALogP 4.58, HBA 5, HBD 4, PSA 84.55, QED 0.26
Compound (SMILES): COc1ccc(N2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)C3CCNCC3)=NNC2CCc2ccccc2)c(OC)c1
InChIKey: MFUCOGKZMFSLPM-UYEDPJPISA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 580.73, ALogP 4.59, HBA 7, HBD 4, PSA 103.01, QED 0.21
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)C1=NNC(CCc2ccccc2)N1Cc1cccs1)C1CCNCC1
InChIKey: KTHMMXRVNDKEQK-FICMROCWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 540.74, ALogP 4.63, HBA 6, HBD 4, PSA 84.55, QED 0.24
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)C1=NNC(CCc2ccccc2)N1Cc1ccco1)C1CCNCC1
InChIKey: KPSXNMHZQBHMJO-FICMROCWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 524.67, ALogP 4.17, HBA 6, HBD 4, PSA 97.69, QED 0.25
Compound (SMILES): COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)C3CNCCN3)=NNC2CCc2c[nH]c3ccccc23)cc1
InChIKey: CNUADMYJUBUQPY-PRVZDSGASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 604.76, ALogP 3.62, HBA 7, HBD 6, PSA 121.6, QED 0.14
Compound (SMILES): COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)C3CNCCN3)=NNC2CCc2ccccc2)cc1
InChIKey: PNYSCAYOUYBQEA-QCKVGYCISA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 565.72, ALogP 3.14, HBA 7, HBD 5, PSA 105.81, QED 0.19
Compound (SMILES): COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)C3CNCCN3)=NNC2CCc2c[nH]c3ccccc23)c(OC)c1
InChIKey: XUFIZRUHNBOMBP-HMEWIGAOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 634.79, ALogP 3.63, HBA 8, HBD 6, PSA 130.83, QED 0.12
Compound (SMILES): COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)C3CNCCN3)=NNC2CCc2ccccc2)c(OC)c1
InChIKey: JUWUBTRCLVHZON-XKJZOZQUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 595.75, ALogP 3.15, HBA 8, HBD 5, PSA 115.04, QED 0.17
Compound (SMILES): CCc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)C3CNCCN3)=NNC2CCc2ccccc2)cc1
InChIKey: CYSSFWSKKYLYQX-JFHKUKGMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 563.75, ALogP 3.7, HBA 6, HBD 5, PSA 96.58, QED 0.19
Compound (SMILES): COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)C3CCOCC3)=NNC2CCc2ccccc2)cc1
InChIKey: RNQKHARPTXPRBL-XGDNGBMYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 565.72, ALogP 5.01, HBA 6, HBD 3, PSA 90.98, QED 0.24
Compound (SMILES): COc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)C3CCCCC3)=NNC2CCc2ccccc2)cc1
InChIKey: NNNOVEHSZCHHEF-KWRHIPAJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 563.75, ALogP 6.16, HBA 5, HBD 3, PSA 81.75, QED 0.2
Compound (SMILES): O=C1NC(=O)c2c1c1[nH]cnc1c1[nH]c3ccccc3c21
InChIKey: LBTREMHIJGMYQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 276.26, ALogP 2.08, HBA 3, HBD 3, PSA 90.64, QED 0.43
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1cccn21
InChIKey: FDOURPSVRVOTSM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 275.27, ALogP 2.46, HBA 3, HBD 2, PSA 66.37, QED 0.48
Compound (SMILES): O=C1NC(=O)c2c1c1c3cc(OCc4ccccc4)ccc3[nH]c1c1cccn21
InChIKey: PCDJENNDQZOSEC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 381.39, ALogP 4.04, HBA 4, HBD 2, PSA 75.6, QED 0.46
Compound (SMILES): O=C1NC(=O)c2c1c1c3cc(Cl)ccc3[nH]c1c1cccn21
InChIKey: JWCZPVKESJKIEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 309.71, ALogP 3.11, HBA 3, HBD 2, PSA 66.37, QED 0.49
Compound (SMILES): Oc1c(Cl)cc(C(c2cc(Cl)c(O)c(Cl)c2)C(c2cc(Cl)c(O)c(Cl)c2)c2cc(Cl)c(O)c(Cl)c2)cc1Cl
InChIKey: PGVJRDOIJQMGEF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human 12-hLO
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 674.02, ALogP 10.7, HBA 4, HBD 4, PSA 80.92, QED 0.17
Compound (SMILES): COc1cc(C)cc2c(-c3c(O)cc(O)c4c3C[C@@H](C)N[C@@H]4C)cc(-c3ccc4c(-c5c(O)cc(O)c6c5C[C@@H](C)N[C@@H]6C)c(C)cc(OC)c4c3O)c(O)c12
InChIKey: BWZFGUKJQQFBKY-MOUTVQLLSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human 12-hLO
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 756.9, ALogP 9.05, HBA 10, HBD 8, PSA 163.9, QED 0.09
Compound (SMILES): O=C1NC(=O)c2c1c1c3cc(Br)ccc3[nH]c1c1cccn21
InChIKey: XIRFUUDWNVXTBW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 354.16, ALogP 3.22, HBA 3, HBD 2, PSA 66.37, QED 0.48
Compound (SMILES): C[C@H](c1nccs1)N(C)C(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)NC(=O)C[C@H](C)C(Cl)(Cl)Cl
InChIKey: MBVQTLXBQHZLRO-YFKTTZPYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 546.18, ALogP 5.94, HBA 4, HBD 1, PSA 62.3, QED 0.41
Compound (SMILES): CCc1ccccc1NC(=S)N(CCN(C)C)Cc1cccs1
InChIKey: RERSMSAEQKQWGT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.55, ALogP 4.07, HBA 3, HBD 1, PSA 18.51, QED 0.76
Compound (SMILES): Fc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cccnc1
InChIKey: SYZPTVIRBMHHGV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 388.51, ALogP 3.14, HBA 4, HBD 1, PSA 40.63, QED 0.74
Compound (SMILES): O=C1NC(=O)c2c1c1c3cc(O)ccc3[nH]c1c1cccn21
InChIKey: NYLUTJXGPIFQKK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 291.27, ALogP 2.16, HBA 4, HBD 3, PSA 86.6, QED 0.43
Compound (SMILES): O=C(O)CCc1nc(-c2cccs2)no1
InChIKey: KXJGVLSBXNIPCO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 224.24, ALogP 1.82, HBA 5, HBD 1, PSA 76.22, QED 0.86
Compound (SMILES): CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1Nc1cccc([N+](=O)[O-])c1
InChIKey: WRTZJNORAQACHJ-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days by Hoechst 33258 staining based assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 364.36, ALogP 3.36, HBA 6, HBD 1, PSA 98.54, QED 0.51
Compound (SMILES): Cc1nc2ccc(Cl)cc2c(O)c1CN1CCCC1
InChIKey: STVDQGCZRYZCTO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 276.77, ALogP 3.5, HBA 3, HBD 1, PSA 36.36, QED 0.91
Compound (SMILES): O=C1NC(=O)c2c1c1c3cccnc3[nH]c1c1cccn21
InChIKey: YBIVCRKKIWCWKH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 276.25, ALogP 1.85, HBA 4, HBD 2, PSA 79.26, QED 0.48
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)nc3ccccc23)cc1
InChIKey: ULNISCUYEQNWHA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.81, ALogP 5.4, HBA 4, HBD 2, PSA 58.04, QED 0.49
Compound (SMILES): COc1cc(C(=O)O)ccc1Oc1ccccc1
InChIKey: BHLHNTNYVDUKFV-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of transthyretin fibril formation at pH 4.4
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 244.25, ALogP 3.19, HBA 3, HBD 1, PSA 55.76, QED 0.9
Compound (SMILES): OCc1ccc(Oc2ccccc2)c(O)c1
InChIKey: DWVPTXDBSKDMCY-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of transthyretin fibril formation at pH 4.4
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 216.24, ALogP 2.68, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): O=Cc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(O)c1
InChIKey: GUYJZRAYSUHALL-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of transthyretin fibril formation at pH 4.4
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 304.21, ALogP 2.81, HBA 7, HBD 1, PSA 132.81, QED 0.51
Compound (SMILES): COc1cc(CO)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: ZZPOHWJBICSULQ-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of transthyretin fibril formation at pH 4.4
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.26, ALogP 2.8, HBA 7, HBD 1, PSA 124.97, QED 0.64
Compound (SMILES): C[C@H](NC(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)N(C)C(=O)C[C@H](C)C(Cl)(Cl)Cl)c1nccs1
InChIKey: BFVRAKVNXYQMID-BJDJZHNGSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human 12-hLO
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 546.18, ALogP 5.94, HBA 4, HBD 1, PSA 62.3, QED 0.41
Compound (SMILES): COc1cc(C(=O)O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: GLZXFLCHFSUHGO-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of transthyretin fibril formation at pH 4.4
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.24, ALogP 3, HBA 7, HBD 1, PSA 142.04, QED 0.63
Compound (SMILES): CCc1ccc(CN2C([C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CCCCN3)=NNC2CCc2ccccc2)cc1
InChIKey: CIWCIWKIJLDSKT-NWBPNMJXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 562.76, ALogP 5.28, HBA 5, HBD 4, PSA 84.55, QED 0.2
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(Br)cn12
InChIKey: QTHCAAFKVUWAFI-DJKKODMXSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Binding affinity to full length human CDK9 (1 to 372 residues) expressed in bacterial expression system by KINOMEscan competition assay
Measurement: Kd = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 452.29, ALogP 2.97, HBA 7, HBD 0, PSA 110.18, QED 0.34
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccccn12
InChIKey: XQMVGASZQFWMGU-WOJGMQOQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant p110alpha
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 373.39, ALogP 2.21, HBA 7, HBD 0, PSA 110.18, QED 0.39
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2n1CCCC2
InChIKey: TVSPMOBQMRBHKM-WOJGMQOQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant p110alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.43, ALogP 2.09, HBA 7, HBD 0, PSA 110.7, QED 0.45
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cncn1C
InChIKey: OUTSXZNLLFOFRA-OVCLIPMQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant p110alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.36, ALogP 1.29, HBA 7, HBD 0, PSA 110.7, QED 0.46
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1ncc2ccccn12
InChIKey: HSSUHUSEEATZRV-WOJGMQOQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant p110alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.39, ALogP 2.21, HBA 7, HBD 0, PSA 110.18, QED 0.39
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1ncn2ccccc12
InChIKey: GGOBUVOABVKONT-VCHYOVAHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant p110alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.39, ALogP 2.21, HBA 7, HBD 0, PSA 110.18, QED 0.39
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cn(C)c2ccccc12
InChIKey: CYGPZGPUQYTDIU-YBFXNURJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant p110alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.43, ALogP 3.05, HBA 6, HBD 0, PSA 97.81, QED 0.38
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1onc2ccccc12
InChIKey: UZHZBVBRVGUDPH-LICLKQGHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant p110alpha
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.38, ALogP 2.7, HBA 7, HBD 0, PSA 118.91, QED 0.38
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1coc2ccccc12
InChIKey: BMFMJWQFQVDCKQ-VCHYOVAHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant p110alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.39, ALogP 3.3, HBA 6, HBD 0, PSA 106.02, QED 0.39
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1csc2ccccc12
InChIKey: VPBQISOAPDRGBH-VCHYOVAHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant p110alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 3.77, HBA 6, HBD 0, PSA 92.88, QED 0.38
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cccc2ccccc12
InChIKey: GZLYDOBJMZEPBB-DEDYPNTBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant p110alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.43, ALogP 3.71, HBA 5, HBD 0, PSA 92.88, QED 0.38