lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCCCN1CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: TWRMMAAINFMTFO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 544.53, ALogP 6.6, HBA 6, HBD 3, PSA 95.07, QED 0.29
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)Nc4ccccc4)nc3n2)CC1
InChIKey: QEXJMEVOCZLJQX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 565.51, ALogP 5.69, HBA 7, HBD 3, PSA 98.31, QED 0.24
Compound (SMILES): COC(=O)c1nc(-c2ccc3c(n2)C(=O)C(=N)C(OC)=C3O)c(N)c(-c2ccc(OC)c(OC)c2O)c1C
InChIKey: FJZWVTQJLJAQAE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 520.5, ALogP 3.3, HBA 12, HBD 4, PSA 187.17, QED 0.35
Compound (SMILES): O=C1CCC(=O)N1CCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: GFKRSFHMVDZUAR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 356.25, ALogP 2.26, HBA 4, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nc(NCCCN3CCOCC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: QJIICVSRCKDXPF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 532.48, ALogP 5.05, HBA 7, HBD 3, PSA 104.3, QED 0.37
Compound (SMILES): CN(C)CC(C)(C)CNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: NEADWQYKOBKUBP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 518.49, ALogP 5.92, HBA 6, HBD 3, PSA 95.07, QED 0.36
Compound (SMILES): CCN(CC)CCCNc1ncc2cc(-c3c(C)cccc3C)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: VCNDNCLJYTUPOX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 477.66, ALogP 5.37, HBA 6, HBD 3, PSA 95.07, QED 0.36
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccncc1
InChIKey: ULHWJFTZJZSPCG-OMUSJNLJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of porcine kidney renin
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 762.95, ALogP 3.1, HBA 9, HBD 7, PSA 216.53, QED 0.09
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: IUPVSNKRLOPHMK-WRVQWQNJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of porcine kidney renin
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 831.07, ALogP 3.73, HBA 9, HBD 6, PSA 198.09, QED 0.1
Compound (SMILES): CN(C)CCCN(C)c1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: KTQXUWCOAYRSAJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 504.47, ALogP 5.31, HBA 6, HBD 2, PSA 86.28, QED 0.45
Compound (SMILES): CCN(CC)CCCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC3CCCCC3)nc2n1
InChIKey: LSALXSOZDWYUQQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 558.56, ALogP 6.99, HBA 6, HBD 3, PSA 95.07, QED 0.22
Compound (SMILES): Cc1cccc(C)c1-c1cc2cnc(N)nc2nc1NC(=O)NC(C)(C)C
InChIKey: GQMZTFFTTCUZAW-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor (InsR) tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.45, ALogP 3.81, HBA 5, HBD 3, PSA 105.82, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(CN=C(N)N)c1
InChIKey: RJHLUHRYEJUXPP-WRVQWQNJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of porcine kidney renin
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 873.11, ALogP 3.4, HBA 9, HBD 9, PSA 268.04, QED 0.05
Compound (SMILES): CCN(CC)C(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: SFCDDCGMFLBTSE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 545.52, ALogP 4.92, HBA 7, HBD 2, PSA 89.52, QED 0.37
Compound (SMILES): CN(C)CCNC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: APRGRQRTOONPMH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 560.53, ALogP 3.73, HBA 8, HBD 3, PSA 101.55, QED 0.32
Compound (SMILES): CCN(CC)CCCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)Nc3ccccc3)nc2n1
InChIKey: LYJIVFCOOJRVBF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 552.51, ALogP 7.18, HBA 6, HBD 3, PSA 95.07, QED 0.17
Compound (SMILES): CCNC(=O)Nc1nc2nc(NCCCCN(CC)CC)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: GCTRVFZGBTUDPW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 504.47, ALogP 5.67, HBA 6, HBD 3, PSA 95.07, QED 0.29
Compound (SMILES): CCCCCCCCNC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: BGVUHUGORDBBDW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 601.63, ALogP 6.53, HBA 7, HBD 3, PSA 98.31, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1c(Br)cccc1Br
InChIKey: BLWHUHULXVDXMZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the fibroblast growth factor receptor (FGFR1)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 494.19, ALogP 4.72, HBA 5, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): CCN(CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: ULIJLYCJYRQKBG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor (InsR) tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 518.49, ALogP 6.06, HBA 6, HBD 3, PSA 95.07, QED 0.3
Compound (SMILES): NC1=CC(=O)c2ccc(-c3ccccn3)nc2C1=O
InChIKey: UMMNKCUSQIKSGP-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of recombinant wild-type PAD4 (unknown origin) using N-alpha-Benzoyl-L-arginine ethyl ester as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by COLDER assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 251.25, ALogP 1.37, HBA 5, HBD 1, PSA 85.94, QED 0.83
Compound (SMILES): NC1=CC(=O)c2ccc(-c3cccc(C(=O)O)n3)nc2C1=O
InChIKey: HAEQQPWTMBVMLJ-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of recombinant wild-type PAD2 (unknown origin) using N-alpha-Benzoyl-L-arginine ethyl ester as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by COLDER assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 295.25, ALogP 1.06, HBA 6, HBD 2, PSA 123.24, QED 0.85
Compound (SMILES): CN(C)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: MFSBWOHCIGSWTP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 490.44, ALogP 5.28, HBA 6, HBD 3, PSA 95.07, QED 0.39
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1cccc(CN)c1
InChIKey: HCQSWAXEJLAQFZ-QQUXTKCMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of porcine kidney renin
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 791.01, ALogP 3.16, HBA 9, HBD 8, PSA 229.66, QED 0.08
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1cccc(OCC(=O)O)c1
InChIKey: NESGNQWWRZOIPE-QQUXTKCMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of porcine kidney renin
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 836, ALogP 3.17, HBA 10, HBD 8, PSA 250.17, QED 0.07
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccn1
InChIKey: WFOVKVGGLBZBPE-OMUSJNLJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of porcine kidney renin
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 762.95, ALogP 3.1, HBA 9, HBD 7, PSA 216.53, QED 0.09
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(N)=O)nc3n2)CC1
InChIKey: TWSKIHWXLLKVLC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 489.41, ALogP 3.54, HBA 7, HBD 3, PSA 112.3, QED 0.44
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: VKLJXWNPKZRZMV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src-tyrosine kinase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.42, ALogP 4.41, HBA 6, HBD 2, PSA 103.59, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccncc1
InChIKey: GIFCSVDZKULWCQ-SDXOYORDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of porcine kidney renin
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 803.02, ALogP 4.02, HBA 9, HBD 7, PSA 216.53, QED 0.09
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)c1ccccn1
InChIKey: FERFUBSFSRZOBT-YMGVGXGYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of porcine kidney renin
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 792, ALogP 2.6, HBA 10, HBD 8, PSA 242.55, QED 0.08
Compound (SMILES): CCNC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: ZAPMLUQRTGRJST-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 517.47, ALogP 4.19, HBA 7, HBD 3, PSA 98.31, QED 0.39
Compound (SMILES): CN1CCN(CCCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)NC(C)(C)C)nc3n2)CC1
InChIKey: BUUXCZKMEAGSSK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 559.55, ALogP 5.36, HBA 7, HBD 3, PSA 98.31, QED 0.32
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1cccc(CN=C(N)N)c1
InChIKey: APGABOCHNPKHDM-QQUXTKCMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of porcine kidney renin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 833.05, ALogP 2.48, HBA 9, HBD 9, PSA 268.04, QED 0.05
Compound (SMILES): NC1=CC(=O)c2cccnc2C1=O
InChIKey: QHJBNEFEIDZZCN-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of recombinant wild-type PAD2 (unknown origin) using N-alpha-Benzoyl-L-arginine ethyl ester as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by COLDER assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 174.16, ALogP 0.3, HBA 4, HBD 1, PSA 73.05, QED 0.61
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)NC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)nc3n2)CC1
InChIKey: PSGCJFMDGKOFIG-CKSBZPJMSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 623.63, ALogP 6.14, HBA 7, HBD 3, PSA 98.31, QED 0.26
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)Nc4cccc5ccccc45)nc3n2)CC1
InChIKey: ODSISTOLPDZKMR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 615.57, ALogP 6.85, HBA 7, HBD 3, PSA 98.31, QED 0.16
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)NC(C)(C)C)nc3n2)CC1
InChIKey: PAZDFSJAERQBCY-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor (InsR) tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 545.52, ALogP 4.97, HBA 7, HBD 3, PSA 98.31, QED 0.36
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(N)nc3n2)CC1
InChIKey: GFIUKKVYDDTJLV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 446.39, ALogP 3.63, HBA 7, HBD 2, PSA 83.2, QED 0.56
Compound (SMILES): COc1cccc(NC(=O)Nc2nc3nc(NCCCN4CCN(C)CC4)ncc3cc2-c2c(Cl)cccc2Cl)c1
InChIKey: MEYPNOVFXMUEAG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 595.54, ALogP 5.7, HBA 8, HBD 3, PSA 107.54, QED 0.21
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: DFSRCPBSJAXTNU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 595.54, ALogP 5.7, HBA 8, HBD 3, PSA 107.54, QED 0.21
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CN)[C@@H](C)O)C(N)=O
InChIKey: YPFNACALNKVZNK-MFNIMNRCSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 1132.32
Compound (SMILES): CCN(CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(/N=C\N(C)C)nc2n1
InChIKey: MJVMCMVSWBHPMD-MBTHVWNTSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 474.44, ALogP 5.36, HBA 6, HBD 1, PSA 69.54, QED 0.24
Compound (SMILES): CCN(CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)CC(C)(C)C)nc2n1
InChIKey: IIROBNCWLNKPGG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 517.51, ALogP 6.52, HBA 6, HBD 2, PSA 83.04, QED 0.3
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)NCCNC(=O)OC(C)(C)C)nc3n2)CC1
InChIKey: MVTPOBLUFCMSQU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 632.6, ALogP 4.69, HBA 9, HBD 4, PSA 136.64, QED 0.23
Compound (SMILES): Nc1ncc2cc(-c3c(Br)cccc3Br)c(N)nc2n1
InChIKey: HGIPWJYTPOHUGK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 395.06, ALogP 3.38, HBA 5, HBD 2, PSA 90.71, QED 0.66
Compound (SMILES): CCN(CC)CCCNc1ncc2cc(-c3c(Br)cccc3Br)c(N)nc2n1
InChIKey: KICNNRAJZZOWST-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 508.26, ALogP 4.94, HBA 6, HBD 2, PSA 79.96, QED 0.42
Compound (SMILES): CCN(CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)C)nc2n1
InChIKey: CRQMGAADPYRSGJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 504.47, ALogP 5.67, HBA 6, HBD 3, PSA 95.07, QED 0.31
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: PJPBVOAEXHKPAB-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for its binding affinity towards Cannabinoid receptor 1 (CB1)
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 370.58, ALogP 7.25, HBA 2, HBD 1, PSA 29.46, QED 0.42
Compound (SMILES): COc1ccc(CNCCc2cc(OC)c(Br)cc2OC)cc1
InChIKey: FSHVGXBAVZIZCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (D) labeled with [125I]DOI.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 380.28, ALogP 3.81, HBA 4, HBD 1, PSA 39.72, QED 0.71
Compound (SMILES): COc1cc(CCNCc2ccc([N+](=O)[O-])cc2)c(OC)cc1Br
InChIKey: OJNDNXRWOZBLRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (D) labeled with [125I]DOI.
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 395.25, ALogP 3.71, HBA 5, HBD 1, PSA 73.63, QED 0.42
Compound (SMILES): COc1cc(CCNCc2ccc(N)cc2)c(OC)cc1Br
InChIKey: APPULWQRPHJFSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (D) labeled with [125I]DOI.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 365.27, ALogP 3.38, HBA 4, HBD 2, PSA 56.51, QED 0.58
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: SUFMHSFGODDLKI-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 384.6, ALogP 7.55, HBA 2, HBD 0, PSA 18.46, QED 0.36
Compound (SMILES): COc1cc(CCNCc2ccc(C)cc2)c(OC)cc1Br
InChIKey: FZBVRJKJVDTPEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (D) labeled with [125I]DOI.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 364.28, ALogP 4.11, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): C=CCNC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: ASYJZVHCOILIEE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 529.48, ALogP 4.36, HBA 7, HBD 3, PSA 98.31, QED 0.28
Compound (SMILES): CNCCc1c[nH]c2ccc(OC)cc12
InChIKey: NFDDCRIHMZGWBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (D) labeled with [125I]DOI.
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 204.27, ALogP 1.94, HBA 2, HBD 2, PSA 37.05, QED 0.8
Compound (SMILES): CCNCCc1c[nH]c2ccc(OC)cc12
InChIKey: UNPLGMNGAFLKSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (D) labeled with [125I]DOI.
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 218.3, ALogP 2.33, HBA 2, HBD 2, PSA 37.05, QED 0.76
Compound (SMILES): CCCCCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: JEEFMLVJZKFOFV-FCHUYYIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 354.58, ALogP 7.55, HBA 1, HBD 0, PSA 9.23, QED 0.38
Compound (SMILES): CCN(CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(N)nc2n1
InChIKey: SMOWUDDAIFECTN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 419.36, ALogP 4.72, HBA 6, HBD 2, PSA 79.96, QED 0.51
Compound (SMILES): COc1cc(CCNCc2ccc(I)cc2)c(OC)cc1Br
InChIKey: BUIFHBHRASKRDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (D) labeled with [125I]DOI.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 476.15, ALogP 4.4, HBA 3, HBD 1, PSA 30.49, QED 0.48
Compound (SMILES): COc1cc(CCN)c(OC)cc1Br
InChIKey: YMHOBZXQZVXHBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]mesulergine as radioligand
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 260.13, ALogP 1.97, HBA 3, HBD 1, PSA 44.48, QED 0.9
Compound (SMILES): CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1
InChIKey: SEBMTIQKRHYNIT-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.41, ALogP 3.71, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): CCn1c(C#Cc2ccccc2)nc2c(N)ncnc21
InChIKey: AXENMZHFYBPHQF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonistic activity against Adenosine A2B receptor
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 263.3, ALogP 1.83, HBA 5, HBD 1, PSA 69.62, QED 0.68
Compound (SMILES): COc1ccc2[nH]cc(CCN3CCCCC3)c2c1
InChIKey: QVWFRPYLSDUCFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (D) labeled with [125I]DOI.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 258.36, ALogP 3.2, HBA 2, HBD 1, PSA 28.26, QED 0.91
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(O)c1
InChIKey: BTJDLIRSSVCJHZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human Cannabinoid receptor 2 by using radioligand ([3H]CP-55940) assay.
Measurement: Ki = 4.14 nM (pChEMBL 8.380000114440918)
Descriptors: MW 324.51, ALogP 6.92, HBA 1, HBD 1, PSA 20.23, QED 0.55
Compound (SMILES): CCN1CCC(C)c2cc(Cc3cnc(N)nc3N)ccc21
InChIKey: BVTLYXPJXLFKHC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against Dihydrofolate reductase in Neisseria gonorrhoeae
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 297.41, ALogP 2.57, HBA 5, HBD 2, PSA 81.06, QED 0.91
Compound (SMILES): CN(C(=O)C1CCc2csc3cccc1c23)[C@H]1CCC2(CCCO2)C[C@@H]1N1CCCC1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: NBUZGCOFMFQMSP-ATOJTEQXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Opioid receptor kappa affinity, determined with [3H]etorphine in the presence of excess unlabeled [D-Ala2-MePhe4-Glyol5]-enkephalin
Measurement: Ki = 4.65 nM (pChEMBL 8.329999923706055)
Descriptors: MW 438.64, ALogP 4.96, HBA 4, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CN(C(=O)C1CCc2c(Br)sc3cccc1c23)[C@H]1CCC2(CCCO2)C[C@@H]1N1CCCC1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: AIMWFNWWJCDYBJ-BQMNXBBOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Opioid receptor kappa affinity, determined with [3H]etorphine in the presence of excess unlabeled [D-Ala2-MePhe4-Glyol5]-enkephalin
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 517.53, ALogP 5.72, HBA 4, HBD 0, PSA 32.78, QED 0.52
Compound (SMILES): C=C1CC[C@@H]2[C@@H](C1)c1c(OC)cc(C(C)(C)CCCCCC)cc1OC2(C)C
InChIKey: BJIIKHXAZBTGLF-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human Cannabinoid receptor 2 by using radioligand ([3H]CP-55940) assay.
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 384.6, ALogP 7.55, HBA 2, HBD 0, PSA 18.46, QED 0.36
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccc(Cl)cc3)c2c1
InChIKey: OMHWFERWNDTMJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (D) labeled with [125I]DOI.
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 314.82, ALogP 4.16, HBA 2, HBD 2, PSA 37.05, QED 0.67
Compound (SMILES): O=C(NO)[C@H]1[C@@H](O)[C@H](O)[C@H](O)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: WLWNRAWQDZRXMB-QBPKDAKJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant matrix metalloprotease 9
Measurement: Ki = 0.097 nM (pChEMBL 10.010000228881836)
Descriptors: MW 424.43, ALogP -0.56, HBA 8, HBD 5, PSA 156.63, QED 0.32
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2ccccc2)c(C(F)(F)F)c1
InChIKey: ZTUSXMMVBQJSJX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant human thymidylate synthase
Measurement: Ki  84 nM (pChEMBL 7.076000213623047)
Descriptors: MW 511.53, ALogP 5.14, HBA 6, HBD 1, PSA 83.39, QED 0.36
Compound (SMILES): Nc1nc2cc3c(cc2[nH]1)N(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)CCC3
InChIKey: VFBJYFVJYIGZBN-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase (TS)
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 418.52, ALogP 3.93, HBA 5, HBD 2, PSA 92.08, QED 0.52
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc2c1N(C)CCC2C
InChIKey: ROFHCHDLNGIYAX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against Dihydrofolate reductase in Neisseria gonorrhoeae
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 311.43, ALogP 2.74, HBA 5, HBD 2, PSA 81.06, QED 0.91
Compound (SMILES): CC1CCNc2ccc(Cc3cnc(N)nc3N)cc21
InChIKey: DMGSYGBIKYHPEJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against Dihydrofolate reductase in Neisseria gonorrhoeae
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 269.35, ALogP 2.15, HBA 5, HBD 3, PSA 89.85, QED 0.78
Compound (SMILES): CC1CC(C)c2cc(Cc3cnc(N)nc3N)cc(Cl)c2N1
InChIKey: VOABTGRNIMDWHY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against Dihydrofolate reductase in Neisseria gonorrhoeae
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 317.82, ALogP 3.19, HBA 5, HBD 3, PSA 89.85, QED 0.79
Compound (SMILES): CCCCCCC(C)(C)c1cc2c(c(OP(=O)(OCC)OCC)c1)[C@@H]1CC(C)=CC[C@H]1C(C)(C)O2
InChIKey: XRKWHUJWNHCGIL-DNQXCXABSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for binding affinity against human cannabinoid receptor by using radioligand ([3H]CP-55940) assay; second determination
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 506.66, ALogP 9.11, HBA 5, HBD 0, PSA 53.99, QED 0.16
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(C(=O)O)c1)C[C@@H]2C1CCCCC1
InChIKey: VKDAZGQQWPSRFA-JWQCQUIFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding activity towards cholecystokinin-B (CCK-B) receptor in guinea pig cortex
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 548.68, ALogP 5.2, HBA 4, HBD 4, PSA 127.84, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: SSQXFNKOLMHXPO-DDHJBXDOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant matrix metalloprotease 9
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 362.36, ALogP -2.34, HBA 8, HBD 5, PSA 156.63, QED 0.29
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)C(N)=O
InChIKey: PUBCCFNQJQKCNC-XKNFJVFFSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 2859.43
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(/N=C(/S)NC(C)(C)C)nc3n2)CC1
InChIKey: CTVVRRLXHQIPMG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 561.59, ALogP 5.35, HBA 7, HBD 3, PSA 81.57, QED 0.16
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c1NCC(CO)C2
InChIKey: PXEPXKJNUDMGFE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against Dihydrofolate reductase in Neisseria gonorrhoeae
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 315.38, ALogP 0.82, HBA 7, HBD 4, PSA 119.31, QED 0.66
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c1NCC(COC(C)=O)C2
InChIKey: IUTSNRRXQPUZNH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against Dihydrofolate reductase in Neisseria gonorrhoeae
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 357.41, ALogP 1.39, HBA 8, HBD 3, PSA 125.38, QED 0.69
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(/N=C(/S)Nc4ccccc4)nc3n2)CC1
InChIKey: CLLXIPCIRWZDST-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 581.58, ALogP 6.08, HBA 7, HBD 3, PSA 81.57, QED 0.1
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccc(F)cc2)CC1
InChIKey: GTATVXRFYOQYFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was evaluated by determining in vitro displacement of [3H]8-OH-DPAT from the central 5-hydroxytryptamine 1A receptor recognition site in rat frontal cortex homogenate.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 357.43, ALogP 2.39, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: LIUNMFCWFYFUGQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin AT1 receptor in rabbit aorta
Measurement: Kd = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 524.65, ALogP 5.44, HBA 6, HBD 1, PSA 93.95, QED 0.31
Compound (SMILES): COc1cc(CCN(C)C)c(OC)cc1Br
InChIKey: WVKVAJAGQDVFFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (D) labeled with [125I]DOI.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 288.19, ALogP 2.57, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccc(F)cc3)c2c1
InChIKey: VLTHPWFQXNRMNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (D) labeled with [125I]DOI.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 298.36, ALogP 3.65, HBA 2, HBD 2, PSA 37.05, QED 0.68
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccccc3)c2c1
InChIKey: FQRAHCLOFRBKKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (D) labeled with [125I]DOI.
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 280.37, ALogP 3.51, HBA 2, HBD 2, PSA 37.05, QED 0.68
Compound (SMILES): COc1ccc2[nH]cc(CCNCCCCc3ccccc3)c2c1
InChIKey: KFIJSLAJJSSAOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (D) labeled with [125I]DOI.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 322.45, ALogP 4.33, HBA 2, HBD 2, PSA 37.05, QED 0.58
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIKey: GUTCYOKMCPFRGH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at human peroxidase proliferator activated receptor gamma (hPPARgamma)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 408.48, ALogP 4.17, HBA 6, HBD 1, PSA 81.43, QED 0.63
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
InChIKey: BBNQQADTFFCFGB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 256.21, ALogP 1.58, HBA 5, HBD 3, PSA 94.83, QED 0.42
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccc(N)cc3)c2c1
InChIKey: IFVUNWPYBPIEIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (D) labeled with [125I]DOI.
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 295.39, ALogP 3.09, HBA 3, HBD 3, PSA 63.07, QED 0.48
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccc(C)cc3)c2c1
InChIKey: LDYFCKSKNXVVIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (D) labeled with [125I]DOI.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 294.4, ALogP 3.82, HBA 2, HBD 2, PSA 37.05, QED 0.68
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: PGKXDIMONUAMFR-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards human Tachykinin receptor 2 using [125I]- NKA radioligand expressed in CHO cells
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 552.55, ALogP 6.37, HBA 3, HBD 1, PSA 52.65, QED 0.34
Compound (SMILES): COc1ccc(CNCCc2c[nH]c3ccc(OC)cc23)cc1
InChIKey: XOPDXWXKMSAABA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (D) labeled with [125I]DOI.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 310.4, ALogP 3.52, HBA 3, HBD 2, PSA 46.28, QED 0.66
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccc([N+](=O)[O-])cc3)c2c1
InChIKey: RNBLGGTZIQMPGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (D) labeled with [125I]DOI.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 325.37, ALogP 3.42, HBA 4, HBD 2, PSA 80.19, QED 0.4
Compound (SMILES): COc1ccc2[nH]cc(CCNCCCc3ccccc3)c2c1
InChIKey: IGHQELRITYFNIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (D) labeled with [125I]DOI.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 308.42, ALogP 3.94, HBA 2, HBD 2, PSA 37.05, QED 0.62
Compound (SMILES): O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(O)c(O)c2)n1
InChIKey: ZCMFEWUYBFMLIN-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08833
Assay: The compound was tested for binding affinity against insulin-like growth factor binding protein 1
Measurement: Ki = 5.07 nM (pChEMBL 8.289999961853027)
Descriptors: MW 341.27, ALogP 1.99, HBA 7, HBD 5, PSA 148.18, QED 0.36
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccc(I)cc3)c2c1
InChIKey: VZBJDERSSBSPTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (D) labeled with [125I]DOI.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 406.27, ALogP 4.11, HBA 2, HBD 2, PSA 37.05, QED 0.48
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccc(Br)cc3)c2c1
InChIKey: XHLOUFPZLUULGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (D) labeled with [125I]DOI.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 359.27, ALogP 4.27, HBA 2, HBD 2, PSA 37.05, QED 0.65
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccsc2-c2nn[nH]n2)cc1
InChIKey: XPAQGRYPYVGJTN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of rat midbrain angiotensin II type 2 receptor
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 415.53, ALogP 4.57, HBA 7, HBD 1, PSA 85.17, QED 0.45
Compound (SMILES): O=C(NO)[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: WLWNRAWQDZRXMB-YLFCFFPRSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human matrix metalloprotease-9
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 424.43, ALogP -0.56, HBA 8, HBD 5, PSA 156.63, QED 0.32
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@H]21
InChIKey: PJPBVOAEXHKPAB-PMACEKPBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human Cb2 receptor expressed in HEK293 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 370.58, ALogP 7.25, HBA 2, HBD 1, PSA 29.46, QED 0.42
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#CC[Si](C)(C)C)ccc1-2
InChIKey: XJECKSDPJANHEM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 395.54
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: YTUMMZANIYQNOM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 337.38, ALogP 2.39, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): c1ccc(-c2c[nH]c(CN3CCN(c4ccccc4)CC3)c2)cc1
InChIKey: YLPJQEDKFKCTSE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone radioligand from cloned human Dopamine receptor D2 in CHO cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 317.44, ALogP 4, HBA 2, HBD 1, PSA 22.27, QED 0.79
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(CC)ccc1-2
InChIKey: HCJVWLPVQMYLOI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 313.36, ALogP 2.2, HBA 5, HBD 0, PSA 64.43, QED 0.81
Compound (SMILES): O=C(O)C(O)c1ccco1
InChIKey: RTLDJXGEOSVJEX-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Related pubchem assays: 1055, 566, 1052, 553, 1054 ]
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 142.11, ALogP 0.4, HBA 3, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c1NCCC2
InChIKey: KUPCVEUDIMEMHK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against Dihydrofolate reductase in Neisseria gonorrhoeae
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 285.35, ALogP 1.6, HBA 6, HBD 3, PSA 99.08, QED 0.79
Compound (SMILES): Nc1cccc2ccccc12
InChIKey: RUFPHBVGCFYCNW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 143.19, ALogP 2.42, HBA 1, HBD 1, PSA 26.02, QED 0.56
Compound (SMILES): O=C(O)[C@@H](O)c1ccccc1
InChIKey: IWYDHOAUDWTVEP-ZETCQYMHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 152.15, ALogP 0.8, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): C(#Cc1c[nH]c(CN2CCN(c3ccccc3)CC2)c1)c1ccccc1
InChIKey: VZNBDFOHHGDJKC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone radioligand from cloned human Dopamine receptor D2 in CHO cells
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 341.46, ALogP 3.74, HBA 2, HBD 1, PSA 22.27, QED 0.73
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(C#C[Si](C)(C)C)cc2C1=O
InChIKey: NGWYCOVARFKQDW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 409.56
Compound (SMILES): CN1CCCc2cc(Cc3cnc(N)nc3N)ccc21
InChIKey: VZDZIQCTRIYVLF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against Dihydrofolate reductase in Neisseria gonorrhoeae
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 269.35, ALogP 1.61, HBA 5, HBD 2, PSA 81.06, QED 0.87
Compound (SMILES): CCCCCCSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCCC(=O)O
InChIKey: RILVFYFKIDXJNY-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibitory activity was measured on recombinant human Glutathione S-transferase Mu 2
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 405.52, ALogP 0.57, HBA 6, HBD 5, PSA 158.82, QED 0.23
Compound (SMILES): COc1cc(N2C=C3C(=O)N=c4nc(N)nc(N)c4=C3CC2)cc(OC)c1OC
InChIKey: FLHGSZGMDHCLCY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against Rat liver Dihydrofolate reductase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 396.41, ALogP -0.23, HBA 9, HBD 2, PSA 138.18, QED 0.72
Compound (SMILES): CC#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: PSDFROGPPFTBND-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 323.35, ALogP 2.01, HBA 5, HBD 0, PSA 64.43, QED 0.63
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: GZGLGVQROXSNSN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 141.9 nM (pChEMBL 6.849999904632568)
Descriptors: MW 381.51