lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(OCC(C1CCNC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1
InChIKey: ZDIFOSOAJVECSC-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 624.79, ALogP 6.71, HBA 8, HBD 1, PSA 77.21, QED 0.18
Compound (SMILES): c1ccc(Cn2c(-c3ccc(OC[C@H](C4CCNCC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)cc1
InChIKey: LTZKEDSUXKTTTC-KXQOOQHDSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of N-terminal His6-tagged PDEdelta (unknown origin) expressed in Escherichia coli BL21(DE3)-condon plus-RIL cells after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 603.77, ALogP 8.39, HBA 6, HBD 1, PSA 56.9, QED 0.18
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCC(=O)N3CCN(c4ccccc4F)CC3)ccc12
InChIKey: MBMAEDCVHBFWRB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate by spectrophotometer analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 424.47, ALogP 3.75, HBA 5, HBD 0, PSA 62.99, QED 0.45
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCC(=O)N3CCN(c4ccc(F)cc4)CC3)ccc12
InChIKey: DMWFBAOSXMVGFU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate by spectrophotometer analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 424.47, ALogP 3.75, HBA 5, HBD 0, PSA 62.99, QED 0.45
Compound (SMILES): O=C(COc1ccc2ccc(=O)oc2c1)N1CCN(c2ccccc2F)CC1
InChIKey: ZFSCLEITUUKAOO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate by spectrophotometer analysis
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 382.39, ALogP 2.66, HBA 5, HBD 0, PSA 62.99, QED 0.65
Compound (SMILES): O=C(COc1ccc2ccc(=O)oc2c1)N1CCC(Cc2ccccc2)CC1
InChIKey: AFYUSUGJPGFUQV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate by spectrophotometer analysis
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 377.44, ALogP 3.65, HBA 4, HBD 0, PSA 59.75, QED 0.64
Compound (SMILES): Cl.N=C(N)N1CC2C3CCC(C4CCC43)C2C1
InChIKey: DMUMWPFAZHWEKV-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of amantadine-resistant Influenza A virus (A/udorn/72(H3N2)) M2 V27A mutant channel expressed in Xenopus oocyte plasma membrane incubated for 2 mins measured over 48 to 72 hrs by two-electrode voltage clamp method
Measurement: IC50 = 22610 nM (pChEMBL 4.650000095367432)
Descriptors: MW 219.33, ALogP 1.49, HBA 1, HBD 2, PSA 53.11, QED 0.48
Compound (SMILES): CC12CC34CNCC35CC1(C)C(C)(C5)C2(C)C4.Cl
InChIKey: GVYCQVDWQQYUMF-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of amantadine-resistant Influenza A virus (A/udorn/72(H3N2)) M2 V27A mutant channel expressed in Xenopus oocyte plasma membrane incubated for 2 mins measured over 48 to 72 hrs by two-electrode voltage clamp method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 231.38, ALogP 3.2, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC12CC34CN(C(=N)N)CC35CC1(C)C(C)(C5)C2(C)C4.Cl
InChIKey: JQEINJUYBJMTDJ-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of amantadine-resistant Influenza A virus (A/udorn/72(H3N2)) M2 V27A mutant channel expressed in Xenopus oocyte plasma membrane incubated for 2 mins measured over 48 to 72 hrs by two-electrode voltage clamp method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 273.42, ALogP 2.81, HBA 1, HBD 2, PSA 53.11, QED 0.53
Compound (SMILES): COc1cc(/C=c2\sc3nc(-c4ccncc4)cn3c2=O)cc(OC)c1O
InChIKey: UMMCMVOJRYIPSD-SXGWCWSVSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (unknown origin) aggregation by Thiazin-red R displacement fluorescence assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 381.41, ALogP 2.09, HBA 8, HBD 1, PSA 85.95, QED 0.58
Compound (SMILES): COc1cc(/C=c2\sc3nc(-c4ccc(Cl)cc4)cn3c2=O)cc(OC)c1O
InChIKey: JLPMGOFESRTFLV-MFOYZWKCSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (unknown origin) aggregation by Thiazin-red R displacement fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 414.87, ALogP 3.35, HBA 7, HBD 1, PSA 73.06, QED 0.55
Compound (SMILES): COc1cc(/C=c2\sc3nc(-c4ccc(Cl)cc4)cn3c2=O)cc(Cl)c1O
InChIKey: CLWLYGJCKORDAK-PXNMLYILSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (unknown origin) aggregation by Thiazin-red R displacement fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 419.29, ALogP 3.99, HBA 6, HBD 1, PSA 63.83, QED 0.55
Compound (SMILES): COc1cc(/C=c2\sc3nc(-c4ccc(Cl)cc4)cn3c2=O)cc(Br)c1O
InChIKey: VEZYROFGIDSNEB-PXNMLYILSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (unknown origin) aggregation by Thiazin-red R displacement fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 463.74, ALogP 4.1, HBA 6, HBD 1, PSA 63.83, QED 0.5
Compound (SMILES): COc1cc(/C=c2\sc3nc(-c4ccc(Cl)cc4)cn3c2=O)cc(O)c1O
InChIKey: YWGDYXVZYGVALG-PXNMLYILSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (unknown origin) aggregation by Thiazin-red R displacement fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 400.84, ALogP 3.04, HBA 7, HBD 2, PSA 84.06, QED 0.52
Compound (SMILES): COc1cc(/C=c2\sc3nc(-c4ccncc4C)cn3c2=O)ccc1O
InChIKey: LLBFVGVUIRTOHO-IUXPMGMMSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (unknown origin) aggregation by Thiazin-red R displacement fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.41, ALogP 2.39, HBA 7, HBD 1, PSA 76.72, QED 0.6
Compound (SMILES): COc1cc(/C=c2\sc3nc(-c4ccncc4C)cn3c2=O)cc(OC)c1O
InChIKey: DFOUAWOLZRCIJU-IUXPMGMMSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (unknown origin) aggregation by Thiazin-red R displacement fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 395.44, ALogP 2.4, HBA 8, HBD 1, PSA 85.95, QED 0.57
Compound (SMILES): COc1cc(/C=c2\sc3nc(-c4cccc(Cl)c4)cn3c2=O)cc(OC)c1O
InChIKey: UCYVFUSXGNJNEO-IUXPMGMMSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (unknown origin) aggregation by Thiazin-red R displacement fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 414.87, ALogP 3.35, HBA 7, HBD 1, PSA 73.06, QED 0.55
Compound (SMILES): COc1cc(/C=c2\sc3nc(-c4cccc(C(F)(F)F)c4)cn3c2=O)cc(Cl)c1O
InChIKey: VWRHRENEJPEKGV-APSNUPSMSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (unknown origin) aggregation by Thiazin-red R displacement fluorescence assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 452.84, ALogP 4.36, HBA 6, HBD 1, PSA 63.83, QED 0.5
Compound (SMILES): COc1cc(/C=c2\sc3nc(-c4cccc(OC(F)(F)F)c4)cn3c2=O)cc(F)c1O
InChIKey: BQXGWLBBYSQRLI-APSNUPSMSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (unknown origin) aggregation by Thiazin-red R displacement fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.39, ALogP 3.72, HBA 7, HBD 1, PSA 73.06, QED 0.48
Compound (SMILES): CC(C)[C@@H]1NC(=O)c2csc(n2)-c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: RJAMNODUHLUDOA-YCBCECCRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 480.64, ALogP 2.83, HBA 9, HBD 3, PSA 110.28, QED 0.35
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/COC(=O)[C@@H](NC(=O)c1csc(-c2cscn2)n1)C(C)C
InChIKey: JRYBLKCUTITQED-RCHCNPRSSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 537.77, ALogP 6.13, HBA 9, HBD 1, PSA 98.25, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)c1csc(-c2cscn2)n1)C(=O)OC/C=C/CCS
InChIKey: HNIFYWWVJMCWFI-XGACYXMMSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 411.57, ALogP 3.44, HBA 8, HBD 2, PSA 81.18, QED 0.38
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/COC(=O)[C@@H](NC(=O)c1csc(-c2csc(C)n2)n1)C(C)C
InChIKey: TWAKSBMSSQKDJB-NMXNWIABSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 551.8, ALogP 6.44, HBA 9, HBD 1, PSA 98.25, QED 0.15
Compound (SMILES): Cc1nc(-c2nc(C(=O)N[C@H](C(=O)OC/C=C/CCS)C(C)C)cs2)cs1
InChIKey: WXGHNRYGLKBLCX-RGDDUWESSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 425.6, ALogP 3.75, HBA 8, HBD 2, PSA 81.18, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)c1csc(-c2cscn2)n1)C(=O)NCCC(=O)NO
InChIKey: DBACUCRQRGQVQV-LBPRGKRZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 397.48, ALogP 1.03, HBA 8, HBD 4, PSA 133.31, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)c1csc(-c2cscn2)n1)C(=O)NCCCC(=O)NO
InChIKey: JUCCYZNRZWSEEO-ZDUSSCGKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 411.51, ALogP 1.42, HBA 8, HBD 4, PSA 133.31, QED 0.28
Compound (SMILES): Cc1nc(-c2nc(C(=O)N[C@H](C(=O)NCCC(=O)NO)C(C)C)cs2)cs1
InChIKey: OXNCBLKNFUGWJR-ZDUSSCGKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 411.51, ALogP 1.34, HBA 8, HBD 4, PSA 133.31, QED 0.38
Compound (SMILES): Cc1nc(-c2nc(C(=O)N[C@H](C(=O)NCCCC(=O)NO)C(C)C)cs2)cs1
InChIKey: HTJULDGIRGWWGC-AWEZNQCLSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 425.54, ALogP 1.73, HBA 8, HBD 4, PSA 133.31, QED 0.27
Compound (SMILES): O=C(CCCCNC(=O)c1csc(-c2cscn2)n1)NO
InChIKey: WZTICOBESMFADK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 326.4, ALogP 1.67, HBA 7, HBD 3, PSA 104.21, QED 0.41
Compound (SMILES): Cc1nc(-c2nc(C(=O)NCCCCC(=O)NO)cs2)cs1
InChIKey: YHULCWIEZUPPSB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 340.43, ALogP 1.98, HBA 7, HBD 3, PSA 104.21, QED 0.41
Compound (SMILES): O=C(CCCCNC(=O)c1csc(-c2nccs2)n1)NO
InChIKey: ZFGHUXHZSKBOPL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 326.4, ALogP 1.67, HBA 7, HBD 3, PSA 104.21, QED 0.41
Compound (SMILES): CN(C(=O)c1csc(CNS(=O)(=O)c2cccc(Cl)c2)n1)C1CCCCCC1
InChIKey: NYFXYYYKZNDWTF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 442.01, ALogP 4.07, HBA 5, HBD 1, PSA 79.37, QED 0.68
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)C1
InChIKey: MHUVSJCDOKWREY-DOAHWQAKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 453.05, ALogP 4.38, HBA 3, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)N1CCCC[C@@H]1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: QOTYKOONJNXZFD-WLZKVKFWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 467.03, ALogP 3.25, HBA 4, HBD 2, PSA 86.71, QED 0.71
Compound (SMILES): NC(=O)[C@]12CC3CC(C[C@@](NC(=O)CN4CCCN(c5c(Cl)cc(Cl)cc5Cl)S4(=O)=O)(C3)C1)C2
InChIKey: ICWXHBYNGUWUCV-LYAVVABMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 549.91, ALogP 3.34, HBA 4, HBD 2, PSA 112.81, QED 0.59
Compound (SMILES): CS(=O)(=O)NCCC(=O)N1CCC(c2cc(C(=O)N3CCC[C@H]4CCCC[C@H]43)cs2)CC1
InChIKey: MDAMEBPUQGGPMI-YLJYHZDGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 481.68, ALogP 3.19, HBA 5, HBD 1, PSA 86.79, QED 0.68
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO)NC(=N)N.Cl
InChIKey: NNUMTYLUQASJLS-ZIYITSQESA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 341.54, ALogP 3.45, HBA 3, HBD 5, PSA 102.36, QED 0.13
Compound (SMILES): CCCCOc1ccc(CC/C=C2\SC(=O)N(CCN)C2=O)cc1
InChIKey: MPZXLTZVPUSTFY-SOFYXZRVSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 using sphingosine as substrate in presence of [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.47, ALogP 3.34, HBA 5, HBD 1, PSA 72.63, QED 0.55
Compound (SMILES): O=C(NCCc1ccc(O)c(O)c1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2
InChIKey: NEOXEHZXYBCPRQ-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Competitive inhibition of human recombinant SphK2 using sphingosine and ATP as substrate by ADP-Quest kinase assay
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 425.96, ALogP 4.95, HBA 3, HBD 3, PSA 69.56, QED 0.59
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc(Cl)cc3s1)c1c(O)ccc(Cl)c12
InChIKey: OYXRUIWYKLWHNT-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in human platelets by FLIPR assay in presence of 2-methylthio-ADP
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 610.61, ALogP 8.48, HBA 6, HBD 3, PSA 80.73, QED 0.22
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1c(O)ccc(C(F)(F)F)c12
InChIKey: YJEXLDWRVWNACW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Scintillation Proximity Assay (SPA): A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes were provided by Biology and the cloning of the receptor and P2Y1 receptor membrane preparation is same as described by Biology). Binding reactions were performed in 384-well OptiPlates (PerkinElmer Life Sciences, Cat #6007299) in a volume of 50 uL containing 15 fmol of P2Y1 receptor (1.7 ug of total protein), 0.3 nM [33P] 2MeS-ADP (PerkinElmer; 2,000 Ci/mmol), various concentrations of the test compound (usually between 10 uM and 160 pM) in Buffer B containing 1% DMSO in assay buffer (15 mM, HEPES, 145 mM potassium chloride, 5 mM sodium Chloride, 5 mM EDTA, 0.1 mM MgCl2, pH 7.4) and 100 ug of SPA bead (WGA polystyrene Image beads, #RPNQ 0260V, Amersham). Reactions were allowed to proceed to completion at room temperature for 1 hour followed by centrifugation of the plate for 5 min. About 40 uL of the aqueous soluttion was aspirated. Plates were sealed and the [33P] 2MeS-ADP bound to the P2Y1 receptor membranes that were bound to the SPA bead were determined in a Gen 4 LEADSEEKERSM (Amersham) Image Reader. Dose-response curves (IC50) were fit by non-linear regression (Toolset an in house data processing program) and binding constants (Ki) calculated using the Cheng-Prusoff relationship (Ki=IC50/(1+L/Kd) in which a Kd for 2MeS-ADP to the P2Y1 receptor was determined to be 14 nM.
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 636.64, ALogP 8.49, HBA 5, HBD 3, PSA 77.07, QED 0.25
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(O)c2c1C1(CCN(CC(C)(C)C)CC1)CN2c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: ZKXJRRWGMUIFHW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in human platelets by FLIPR assay in presence of 2-methylthio-ADP
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 675.77, ALogP 6.72, HBA 7, HBD 3, PSA 114.45, QED 0.25
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1c(O)ccc(C#N)c12
InChIKey: SKOUPONJSODHEG-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in human platelets by FLIPR assay in presence of 2-methylthio-ADP
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 593.65, ALogP 7.34, HBA 6, HBD 3, PSA 100.86, QED 0.29
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1c(O)ccc(Cl)c12
InChIKey: NXISLIWNMIHGEW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Scintillation Proximity Assay (SPA): A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes were provided by Biology and the cloning of the receptor and P2Y1 receptor membrane preparation is same as described by Biology). Binding reactions were performed in 384-well OptiPlates (PerkinElmer Life Sciences, Cat #6007299) in a volume of 50 uL containing 15 fmol of P2Y1 receptor (1.7 ug of total protein), 0.3 nM [33P] 2MeS-ADP (PerkinElmer; 2,000 Ci/mmol), various concentrations of the test compound (usually between 10 uM and 160 pM) in Buffer B containing 1% DMSO in assay buffer (15 mM, HEPES, 145 mM potassium chloride, 5 mM sodium Chloride, 5 mM EDTA, 0.1 mM MgCl2, pH 7.4) and 100 ug of SPA bead (WGA polystyrene Image beads, #RPNQ 0260V, Amersham). Reactions were allowed to proceed to completion at room temperature for 1 hour followed by centrifugation of the plate for 5 min. About 40 uL of the aqueous soluttion was aspirated. Plates were sealed and the [33P] 2MeS-ADP bound to the P2Y1 receptor membranes that were bound to the SPA bead were determined in a Gen 4 LEADSEEKERSM (Amersham) Image Reader. Dose-response curves (IC50) were fit by non-linear regression (Toolset an in house data processing program) and binding constants (Ki) calculated using the Cheng-Prusoff relationship (Ki=IC50/(1+L/Kd) in which a Kd for 2MeS-ADP to the P2Y1 receptor was determined to be 14 nM.
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 603.09, ALogP 8.12, HBA 5, HBD 3, PSA 77.07, QED 0.27
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1c(O)ccc(F)c12
InChIKey: PTFCMHQQJABVMY-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Scintillation Proximity Assay (SPA): A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes were provided by Biology and the cloning of the receptor and P2Y1 receptor membrane preparation is same as described by Biology). Binding reactions were performed in 384-well OptiPlates (PerkinElmer Life Sciences, Cat #6007299) in a volume of 50 uL containing 15 fmol of P2Y1 receptor (1.7 ug of total protein), 0.3 nM [33P] 2MeS-ADP (PerkinElmer; 2,000 Ci/mmol), various concentrations of the test compound (usually between 10 uM and 160 pM) in Buffer B containing 1% DMSO in assay buffer (15 mM, HEPES, 145 mM potassium chloride, 5 mM sodium Chloride, 5 mM EDTA, 0.1 mM MgCl2, pH 7.4) and 100 ug of SPA bead (WGA polystyrene Image beads, #RPNQ 0260V, Amersham). Reactions were allowed to proceed to completion at room temperature for 1 hour followed by centrifugation of the plate for 5 min. About 40 uL of the aqueous soluttion was aspirated. Plates were sealed and the [33P] 2MeS-ADP bound to the P2Y1 receptor membranes that were bound to the SPA bead were determined in a Gen 4 LEADSEEKERSM (Amersham) Image Reader. Dose-response curves (IC50) were fit by non-linear regression (Toolset an in house data processing program) and binding constants (Ki) calculated using the Cheng-Prusoff relationship (Ki=IC50/(1+L/Kd) in which a Kd for 2MeS-ADP to the P2Y1 receptor was determined to be 14 nM.
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 586.63, ALogP 7.61, HBA 5, HBD 3, PSA 77.07, QED 0.27
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1c(O)cccc12
InChIKey: AAYPGQDBDMWPLH-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to P2Y1 receptor in human platelets
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 568.64, ALogP 7.47, HBA 5, HBD 3, PSA 77.07, QED 0.3
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc(F)cc3s1)c1c(O)ccc(Cl)c12
InChIKey: ACVSRSHOAKOROK-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Scintillation Proximity Assay (SPA): A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes were provided by Biology and the cloning of the receptor and P2Y1 receptor membrane preparation is same as described by Biology). Binding reactions were performed in 384-well OptiPlates (PerkinElmer Life Sciences, Cat #6007299) in a volume of 50 uL containing 15 fmol of P2Y1 receptor (1.7 ug of total protein), 0.3 nM [33P] 2MeS-ADP (PerkinElmer; 2,000 Ci/mmol), various concentrations of the test compound (usually between 10 uM and 160 pM) in Buffer B containing 1% DMSO in assay buffer (15 mM, HEPES, 145 mM potassium chloride, 5 mM sodium Chloride, 5 mM EDTA, 0.1 mM MgCl2, pH 7.4) and 100 ug of SPA bead (WGA polystyrene Image beads, #RPNQ 0260V, Amersham). Reactions were allowed to proceed to completion at room temperature for 1 hour followed by centrifugation of the plate for 5 min. About 40 uL of the aqueous soluttion was aspirated. Plates were sealed and the [33P] 2MeS-ADP bound to the P2Y1 receptor membranes that were bound to the SPA bead were determined in a Gen 4 LEADSEEKERSM (Amersham) Image Reader. Dose-response curves (IC50) were fit by non-linear regression (Toolset an in house data processing program) and binding constants (Ki) calculated using the Cheng-Prusoff relationship (Ki=IC50/(1+L/Kd) in which a Kd for 2MeS-ADP to the P2Y1 receptor was determined to be 14 nM.
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 594.16, ALogP 7.97, HBA 6, HBD 3, PSA 80.73, QED 0.22
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1csc(Cl)n1)c1c(O)ccc(Cl)c12
InChIKey: RPDNRVUBIPFLJN-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in human platelets by FLIPR assay in presence of 2-methylthio-ADP
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 560.55, ALogP 7.33, HBA 6, HBD 3, PSA 80.73, QED 0.31
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(C(F)(F)F)cc1)c1c(O)ccc(Cl)c12
InChIKey: KGCGMKGXHWLEDH-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Scintillation Proximity Assay (SPA): A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes were provided by Biology and the cloning of the receptor and P2Y1 receptor membrane preparation is same as described by Biology). Binding reactions were performed in 384-well OptiPlates (PerkinElmer Life Sciences, Cat #6007299) in a volume of 50 uL containing 15 fmol of P2Y1 receptor (1.7 ug of total protein), 0.3 nM [33P] 2MeS-ADP (PerkinElmer; 2,000 Ci/mmol), various concentrations of the test compound (usually between 10 uM and 160 pM) in Buffer B containing 1% DMSO in assay buffer (15 mM, HEPES, 145 mM potassium chloride, 5 mM sodium Chloride, 5 mM EDTA, 0.1 mM MgCl2, pH 7.4) and 100 ug of SPA bead (WGA polystyrene Image beads, #RPNQ 0260V, Amersham). Reactions were allowed to proceed to completion at room temperature for 1 hour followed by centrifugation of the plate for 5 min. About 40 uL of the aqueous soluttion was aspirated. Plates were sealed and the [33P] 2MeS-ADP bound to the P2Y1 receptor membranes that were bound to the SPA bead were determined in a Gen 4 LEADSEEKERSM (Amersham) Image Reader. Dose-response curves (IC50) were fit by non-linear regression (Toolset an in house data processing program) and binding constants (Ki) calculated using the Cheng-Prusoff relationship (Ki=IC50/(1+L/Kd) in which a Kd for 2MeS-ADP to the P2Y1 receptor was determined to be 14 nM.
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 587.09, ALogP 8.24, HBA 4, HBD 3, PSA 67.84, QED 0.29
Compound (SMILES): COC(=O)c1ccc(O)c2c1C1(CCN(CC(C)(C)C)CC1)CN2c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: BEVLLXJNRJKQHJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Scintillation Proximity Assay (SPA): A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes were provided by Biology and the cloning of the receptor and P2Y1 receptor membrane preparation is same as described by Biology). Binding reactions were performed in 384-well OptiPlates (PerkinElmer Life Sciences, Cat #6007299) in a volume of 50 uL containing 15 fmol of P2Y1 receptor (1.7 ug of total protein), 0.3 nM [33P] 2MeS-ADP (PerkinElmer; 2,000 Ci/mmol), various concentrations of the test compound (usually between 10 uM and 160 pM) in Buffer B containing 1% DMSO in assay buffer (15 mM, HEPES, 145 mM potassium chloride, 5 mM sodium Chloride, 5 mM EDTA, 0.1 mM MgCl2, pH 7.4) and 100 ug of SPA bead (WGA polystyrene Image beads, #RPNQ 0260V, Amersham). Reactions were allowed to proceed to completion at room temperature for 1 hour followed by centrifugation of the plate for 5 min. About 40 uL of the aqueous soluttion was aspirated. Plates were sealed and the [33P] 2MeS-ADP bound to the P2Y1 receptor membranes that were bound to the SPA bead were determined in a Gen 4 LEADSEEKERSM (Amersham) Image Reader. Dose-response curves (IC50) were fit by non-linear regression (Toolset an in house data processing program) and binding constants (Ki) calculated using the Cheng-Prusoff relationship (Ki=IC50/(1+L/Kd) in which a Kd for 2MeS-ADP to the P2Y1 receptor was determined to be 14 nM.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 626.68, ALogP 7.25, HBA 7, HBD 3, PSA 103.37, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ADZYCZZGJSGGOW-LAJGZZDBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 704.84, ALogP -1.08, HBA 7, HBD 12, PSA 299.08, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: IMZZWIWCQOUALL-RTNMLALUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 711.82, ALogP 0.61, HBA 7, HBD 10, PSA 257.41, QED 0.04
Compound (SMILES): CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ADZYCZZGJSGGOW-WXIAYYLYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 1242 nM (pChEMBL 5.909999847412109)
Descriptors: MW 704.84, ALogP -1.08, HBA 7, HBD 12, PSA 299.08, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QAQKCNLBMSOGFO-QORCZRPOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 694.8, ALogP -2.35, HBA 8, HBD 13, PSA 327.76, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ATEVNLOMRGILER-ZXYZSCNASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 657.78, ALogP 0.49, HBA 7, HBD 8, PSA 229.98, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(N)=O
InChIKey: IOKBTENKKDRKSV-NFGXINMFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 2096 nM (pChEMBL 5.679999828338623)
Descriptors: MW 681.2, ALogP -0.2, HBA 7, HBD 9, PSA 250.07, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(N)=O
InChIKey: IOKBTENKKDRKSV-YAOOYPAMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 681.2, ALogP -0.2, HBA 7, HBD 9, PSA 250.07, QED 0.05
Compound (SMILES): CC(=O)N1Cc2ccccc2CC1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YVMNAKQQXPYPRY-HBJVCUMASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 707.84, ALogP 1.13, HBA 6, HBD 8, PSA 228.39, QED 0.05
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZUZLOUZTYSWKTM-GASGPIRDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 730.27, ALogP 1.56, HBA 6, HBD 9, PSA 237.18, QED 0.04
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LFBJQXABZRZXDL-GASGPIRDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 821.72, ALogP 1.51, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DZNQKHMNZLNNRU-XHPANXIASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 837.72, ALogP 1.21, HBA 7, HBD 10, PSA 257.41, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ARONSXKWADDJQQ-MJWCGWGNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 688.79, ALogP 1.83, HBA 6, HBD 6, PSA 195.17, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: MNPGXWWVUBHRNN-KSAQDQTQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 658.76, ALogP -0.63, HBA 7, HBD 8, PSA 241.28, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIKey: SIBPXRLRJTXMHN-NFGXINMFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 772.65, ALogP -0.25, HBA 7, HBD 9, PSA 250.07, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: OTCZKXIVTRWIJL-NFGXINMFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 691.75, ALogP -0.95, HBA 9, HBD 9, PSA 293.21, QED 0.02
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(Cc1cccc2ccccc12)C(N)=O
InChIKey: ZOSNQMLKRGKNRN-PRSMUBBPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 696.81, ALogP 0.3, HBA 7, HBD 9, PSA 250.07, QED 0.04
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc2c(ccn2C)c1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: LTUVCSMNZGLAPS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK293 cells in presence of 50% human plasma by scintillation counting
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 535.41, ALogP 5.71, HBA 6, HBD 2, PSA 106.86, QED 0.3
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc2[nH]c(C3CC3)cc2c1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: IWIQCOQSIIZLAR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK293 cells in presence of 50% human plasma by scintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 561.44, ALogP 6.58, HBA 5, HBD 3, PSA 117.72, QED 0.21
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc2[nH]c(CC(C)C)cc2c1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: IMGRPMCGQQLJQW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK293 cells in presence of 50% human plasma by scintillation counting
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 577.49, ALogP 6.9, HBA 5, HBD 3, PSA 117.72, QED 0.19
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc2[nH]c(C(C)(C)C)cc2c1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: VNRRJWVPTHYLKI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK293 cells in buffer solution with 0.5% bovine serum albumin by scintillation counting
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 577.49, ALogP 7, HBA 5, HBD 3, PSA 117.72, QED 0.21
Compound (SMILES): CCCc1cc2c(NS(=O)(=O)c3ccc(Cl)cc3Cl)c(Oc3ccc(CC(=O)O)cc3OC)ccc2[nH]1
InChIKey: KUEQWQLAGLHEAJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK293 cells in presence of 50% human plasma by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 563.46, ALogP 6.66, HBA 5, HBD 3, PSA 117.72, QED 0.2
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc2c(cc(C)n2C)c1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: YGYUHZBBVZHLKU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK293 cells in presence of 50% human plasma by scintillation counting
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 549.43, ALogP 6.02, HBA 6, HBD 2, PSA 106.86, QED 0.28
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc2[nH]c(C)c(Cl)c2c1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: MNADVAWMBIHWMB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK293 cells in buffer solution with 0.5% bovine serum albumin by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 569.85, ALogP 6.67, HBA 5, HBD 3, PSA 117.72, QED 0.22
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc2[nH]c(C#N)cc2c1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: VTHNJTYEXNUZAR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK293 cells in presence of 50% human plasma by scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 546.39, ALogP 5.58, HBA 6, HBD 3, PSA 141.51, QED 0.26
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc2c(c1NS(=O)(=O)c1ccc(Cl)cc1Cl)CC(=O)N2
InChIKey: CNXYOSDMOXCMQR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK293 cells in presence of 50% human plasma by scintillation counting
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 537.38, ALogP 4.72, HBA 6, HBD 3, PSA 131.03, QED 0.38
Compound (SMILES): CC(=O)N1CCc2cc(-c3cccnc3)ccc21
InChIKey: ABLRUBDAIDDHIM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 2848 nM (pChEMBL 5.539999961853027)
Descriptors: MW 238.29, ALogP 2.66, HBA 2, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): CCC(=O)N1CCc2cc(-c3cccnc3)ccc21
InChIKey: ZCYDYYQPVZANJE-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 4737 nM (pChEMBL 5.320000171661377)
Descriptors: MW 252.32, ALogP 3.05, HBA 2, HBD 0, PSA 33.2, QED 0.82
Compound (SMILES): O=C(C1CC1)N1CCc2cc(-c3cccnc3)ccc21
InChIKey: UYFUCLREFZXQTP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 1423 nM (pChEMBL 5.849999904632568)
Descriptors: MW 264.33, ALogP 3.05, HBA 2, HBD 0, PSA 33.2, QED 0.83
Compound (SMILES): CC(C)C(=O)N1CCc2cc(-c3cccnc3)ccc21
InChIKey: WMIJFOOJOHAHDI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 266.34, ALogP 3.29, HBA 2, HBD 0, PSA 33.2, QED 0.84
Compound (SMILES): O=C(CCCl)N1CCc2cc(-c3cccnc3)ccc21
InChIKey: QJSSVJLNTLVLGF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 286.76, ALogP 3.27, HBA 2, HBD 0, PSA 33.2, QED 0.81
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCc2cc(-c3cccnc3)ccc21
InChIKey: QSTFCMPUTOKTPX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 318.35, ALogP 4.09, HBA 2, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): COc1ccc(C(=O)N2CCc3cc(-c4cccnc4)ccc32)cc1
InChIKey: LWHUIRVPCRTFMW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 330.39, ALogP 3.96, HBA 3, HBD 0, PSA 42.43, QED 0.73
Compound (SMILES): COc1cccc(C(=O)N2CCc3cc(-c4cccnc4)ccc32)c1
InChIKey: QIQXRCAYJBPXCD-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 330.39, ALogP 3.96, HBA 3, HBD 0, PSA 42.43, QED 0.73
Compound (SMILES): O=C(c1cccs1)N1CCc2cc(-c3cccnc3)ccc21
InChIKey: RJCSNAJNRRXMNQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 306.39, ALogP 4.01, HBA 3, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): O=C(Cc1ccccc1)N1CCc2cc(-c3cccnc3)ccc21
InChIKey: CDMLOXJQTHQYGO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 314.39, ALogP 3.88, HBA 2, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): CC(=O)N1CCc2cc(-c3cncc4ccccc34)ccc21
InChIKey: GGUQKGJUINZXSO-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 288.35, ALogP 3.81, HBA 2, HBD 0, PSA 33.2, QED 0.68
Compound (SMILES): CCC(=O)N1CCc2cc(-c3cncc4ccccc34)ccc21
InChIKey: KMPBWZLPWZAVKH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 302.38, ALogP 4.2, HBA 2, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): O=C(C1CC1)N1CCc2cc(-c3cncc4ccccc34)ccc21
InChIKey: ICZBOLDXWHXIOZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using deoxycorticosterone as substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 314.39, ALogP 4.2, HBA 2, HBD 0, PSA 33.2, QED 0.71