lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c2c([nH]c3ccccc32)c(=O)n1CCN1CCOCC1
InChIKey: YVZPEZDMGAENLM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity measured for alpha-1 adrenergic receptor by displacement of [3H]prazosin from rat cortical membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 314.35, ALogP 0.5, HBA 5, HBD 2, PSA 83.12, QED 0.74
Compound (SMILES): CCCNc1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O
InChIKey: NXOIPQHKOIEAQT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 369.45, ALogP 2.24, HBA 6, HBD 2, PSA 87.63, QED 0.74
Compound (SMILES): CCNc1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O
InChIKey: JHMSIEBAGPHXDZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 355.42, ALogP 1.85, HBA 6, HBD 2, PSA 87.63, QED 0.75
Compound (SMILES): CNc1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O
InChIKey: RUTADRONBXZEJH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 341.39, ALogP 1.46, HBA 6, HBD 2, PSA 87.63, QED 0.74
Compound (SMILES): Nc1nc(O)c2[nH]cc(CC3CCCCC3)c2n1
InChIKey: ZEWVUZXPYBZKSJ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using 2-amino-6-mercapto-7-methyl purine ribonucleoside (MESG) as substrate.
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 246.31, ALogP 2.37, HBA 4, HBD 3, PSA 87.82, QED 0.76
Compound (SMILES): Nc1nc(O)c2[nH]cc(CC3CCCSS3)c2n1
InChIKey: PIEVCILNJBJSRY-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: In vitro inhibition of purine nucleoside phosphorylase from calf spleen in 1 mM phosphate
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 282.39, ALogP 2.33, HBA 6, HBD 3, PSA 87.82, QED 0.73
Compound (SMILES): O=C1CC(c2ccc3c(c2)OCO3)CN1
InChIKey: TUCXDHYZZAZWLO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 205.21, ALogP 1.02, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): CC1CCCC(Cc2c[nH]c3c(O)nc(N)nc23)C1
InChIKey: YUGANDNTRSYZMH-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: In vitro inhibition of purine nucleoside phosphorylase from calf spleen in 1 mM phosphate
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 260.34, ALogP 2.61, HBA 4, HBD 3, PSA 87.82, QED 0.77
Compound (SMILES): Nc1nc(O)c2[nH]cc(CC3CCCC3)c2n1
InChIKey: YFJGSWQEEMSQEI-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: In vitro inhibition of purine nucleoside phosphorylase from calf spleen in 1 mM phosphate
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 232.29, ALogP 1.98, HBA 4, HBD 3, PSA 87.82, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)c3c(c4ccccc4n3C)n(C)c2=O)CC1
InChIKey: PORQJIBOYVIPCB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity for Alpha-1 adrenergic receptor measured by displacing [3H]prazosin from rat cortical membranes
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 447.54, ALogP 2.02, HBA 8, HBD 0, PSA 64.64, QED 0.47
Compound (SMILES): O=c1[nH]c2c([nH]c3ccccc32)c(=O)n1CCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: HUDMBZHNXRZFAA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity for Alpha-1 adrenergic receptor measured by displacing [3H]prazosin from rat cortical membranes
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 423.9, ALogP 2.65, HBA 5, HBD 2, PSA 77.13, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(C)C)[C@@H](C)O
InChIKey: PHKIGQVAJLTLBI-ZWWRJLJFSA-N
Target: Growth hormone-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02644
Assay: Compound was tested to Inhibit [125I]-Growth hormone-releasing factor in rat adenopituitary homogenates
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 3201.75
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCNC1N2
InChIKey: HFXBBZYSRYHHRW-NNBQYGFHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Ability to inhibit acetylcholinesterase (AChE), freshly prepared from human erythrocytes
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 323.4, ALogP 3.61, HBA 4, HBD 3, PSA 62.39, QED 0.79
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)C1N2Cc1ccccc1
InChIKey: YSHGAURKQQQQLD-STJUJJKNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Ability to inhibit acetylcholinesterase (AChE), freshly prepared from human erythrocytes
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 503.65, ALogP 7.12, HBA 4, HBD 1, PSA 44.81, QED 0.3
Compound (SMILES): Cn1cc(C2=C(c3cn(C4CCN(CC5CC5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: VYXIZKJRRNWQAK-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 478.6, ALogP 4.75, HBA 5, HBD 1, PSA 59.27, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2-c2ccc3c(c2)OCCO3)cc1
InChIKey: RKDRZOIGQPIOJE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 403.41, ALogP 3.72, HBA 4, HBD 1, PSA 78.62, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2-c2ccc3c(c2)OCCO3)cc1
InChIKey: DLEXWYPUXDTMQV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 402.42, ALogP 4.47, HBA 4, HBD 0, PSA 52.6, QED 0.65
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)NC(C)C(O)c1ccccc1
InChIKey: KSHOHCPWQBYETG-RCSGAXFDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of hog kidney renin at 10e-9 M concentration
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 806.02, ALogP 3.62, HBA 9, HBD 8, PSA 223.87, QED 0.08
Compound (SMILES): CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C
InChIKey: WOZSCQDILHKSGG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 501.48, ALogP 2.7, HBA 13, HBD 1, PSA 166.98, QED 0.21
Compound (SMILES): CCCOc1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O
InChIKey: YDMGWZYTSBFWKN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial Monoamine oxidase A (Expt 1)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 370.43, ALogP 2.2, HBA 6, HBD 1, PSA 84.83, QED 0.76
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIKey: KOYCOJWAFKTRII-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity to peripheral benzodiazepine receptors using [3H]-PK11195 radioligand in rat kidney mitochondrial membrane
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 501.5, ALogP 8.31, HBA 2, HBD 1, PSA 53.17, QED 0.15
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)NCC2
InChIKey: NYOFLAMHIMULAO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 303.79, ALogP 3.59, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): CCCc1c(OCCCOc2cc3c(cc2C(C)=O)CCC(C(=O)O)O3)ccc(C(C)=O)c1O
InChIKey: YLOXBPKCBKGMRW-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory activity of compound to block binding of [3H]leukotriene D4 to Cysteinyl leukotriene D4 receptor sites in homogenized guinea pig lung
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 470.52, ALogP 4.38, HBA 7, HBD 2, PSA 119.36, QED 0.37
Compound (SMILES): CCCCCCCCCCCCCCCCCCN
InChIKey: REYJJPSVUYRZGE-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Concentration required against dynamin-1 GTPase activity of sheep brain.
Measurement: IC50 = 28150 nM (pChEMBL 4.550000190734863)
Descriptors: MW 269.52, ALogP 6.21, HBA 1, HBD 1, PSA 26.02, QED 0.33
Compound (SMILES): c1cc2c(cc1C1=NCCN1)Sc1cc(C3=NCCN3)ccc1O2
InChIKey: HZBWSCIBEUHGML-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 336.42, ALogP 2.64, HBA 6, HBD 2, PSA 58.01, QED 0.76
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2
InChIKey: ZRWYMOGAPUKQLT-IJHRGXPZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Ability to inhibit acetylcholinesterase (AChE), freshly prepared from human erythrocytes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 337.42, ALogP 3.95, HBA 4, HBD 2, PSA 53.6, QED 0.87
Compound (SMILES): N=C(N)c1ccc(CCC(=O)O)c(OCCNC(=O)C2CCN(c3ccncc3)CC2)c1
InChIKey: DGVKKEJKOXZCER-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (fXa)
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 439.52, ALogP 1.79, HBA 6, HBD 4, PSA 141.63, QED 0.25
Compound (SMILES): CCN(CC)CCn1c(=O)[nH]c2c([nH]c3ccccc32)c1=O
InChIKey: LFEKFEDAAPEMPQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity measured for alpha-1 adrenergic receptor by displacement of [3H]prazosin from rat cortical membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 300.36, ALogP 1.51, HBA 4, HBD 2, PSA 73.89, QED 0.75
Compound (SMILES): CCCCNC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: DGZPDTKVILQCJY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity to peripheral benzodiazepine receptors using [3H]-PK11195 radioligand in rat kidney mitochondrial membrane
Measurement: Ki = 1167 nM (pChEMBL 5.929999828338623)
Descriptors: MW 320.39, ALogP 3.93, HBA 2, HBD 2, PSA 61.96, QED 0.41
Compound (SMILES): O=S1(=O)c2ccccc2Oc2ccc(C3=NCCN3)cc21
InChIKey: MRSBGZPACZAPMQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 300.34, ALogP 1.97, HBA 5, HBD 1, PSA 67.76, QED 0.75
Compound (SMILES): c1ccc2c(c1)Oc1ccc(C3=NCCN3)cc1S2
InChIKey: GDFMSXXFSCUYPW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 268.34, ALogP 3.29, HBA 4, HBD 1, PSA 33.62, QED 0.73
Compound (SMILES): O=c1[nH]c2c([nH]c3ccccc32)c(=O)n1CCN1CCCCC1
InChIKey: RPQQJIYZOIOYBF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity measured for alpha-1 adrenergic receptor by displacement of [3H]prazosin from rat cortical membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 312.37, ALogP 1.66, HBA 4, HBD 2, PSA 73.89, QED 0.77
Compound (SMILES): CCN(CC)CCCn1c(=O)[nH]c2c([nH]c3ccccc32)c1=O
InChIKey: TYDGEOHXOGTDDD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity measured for alpha-1 adrenergic receptor by displacement of [3H]prazosin from rat cortical membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 314.39, ALogP 1.9, HBA 4, HBD 2, PSA 73.89, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O
InChIKey: QSGCYAQNAAORAB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 326.38, ALogP 1.72, HBA 5, HBD 1, PSA 75.6, QED 0.74
Compound (SMILES): CCC(C)N(C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12)C(C)CC
InChIKey: NZAVIDOPKXJHJC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity to peripheral benzodiazepine receptors using [3H]-PK11195 radioligand in rat kidney mitochondrial membrane
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 376.5, ALogP 5.44, HBA 2, HBD 1, PSA 53.17, QED 0.44
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(C(=O)NCCOc3cc(C(=N)N)ccc3CCC(=O)O)cc2)CC1
InChIKey: YCUWTOXSHXBGEF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (fXa)
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 495.58, ALogP 2.64, HBA 6, HBD 5, PSA 161.82, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CC(=O)C(=O)O)c(OCCNC(=O)C2CCN(c3ccncc3)CC2)c1
InChIKey: FZQDWGZAYWAZKG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (fXa)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 453.5, ALogP 0.97, HBA 7, HBD 4, PSA 158.7, QED 0.18
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccccc2-c2ccc(F)cc2)cc1
InChIKey: RFPZMXMBYMEQHZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 326.39, ALogP 4.56, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): COc1ccc(-c2ccccc2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: VLZYADILQZRSFD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 357.41, ALogP 3.82, HBA 3, HBD 1, PSA 69.39, QED 0.77
Compound (SMILES): CN(C)CCn1c(=O)[nH]c2c([nH]c3ccccc32)c1=O
InChIKey: LZNMTCLKEBAHST-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity measured for alpha-1 adrenergic receptor by displacement of [3H]prazosin from rat cortical membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 272.31, ALogP 0.73, HBA 4, HBD 2, PSA 73.89, QED 0.74
Compound (SMILES): CN(C)CCCn1c(=O)[nH]c2c([nH]c3ccccc32)c1=O
InChIKey: MQLCCAFLTAJCNQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity measured for alpha-1 adrenergic receptor by displacement of [3H]prazosin from rat cortical membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 286.33, ALogP 1.12, HBA 4, HBD 2, PSA 73.89, QED 0.75
Compound (SMILES): CC(C)N(C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12)C(C)C
InChIKey: XXJCDCRWHKTQGO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity to peripheral benzodiazepine receptors using [3H]-PK11195 radioligand in rat kidney mitochondrial membrane
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 348.45, ALogP 4.66, HBA 2, HBD 1, PSA 53.17, QED 0.54
Compound (SMILES): O=C1c2cc(Cl)ccc2S(=O)(=O)c2cc(C3=NCCN3)ccc21
InChIKey: VMRKITUFBCAJLW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 346.8, ALogP 2.07, HBA 5, HBD 1, PSA 75.6, QED 0.73
Compound (SMILES): C=C1c2ccccc2CC(NC(=O)[C@H](CC(C)C)NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c2ccccc21
InChIKey: JPVWOKQLLOKBLS-PWNZBVGMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of hog kidney renin at 10e-9 M concentration
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 876.11, ALogP 5.86, HBA 8, HBD 7, PSA 203.64, QED 0.06
Compound (SMILES): COc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: MSULOQJDYOQZPZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 409.84, ALogP 4.61, HBA 3, HBD 1, PSA 69.39, QED 0.68
Compound (SMILES): CS(=O)(=O)N1CCC2(CCN(C(=O)[C@H](COCc3ccc(Cl)c(Cl)c3)NCc3ccccc3)CC2)C1
InChIKey: VFXYWFFOVYLHOY-DEOSSOPVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 554.54, ALogP 3.94, HBA 5, HBD 1, PSA 78.95, QED 0.51
Compound (SMILES): C[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(Cl)c[n+]([O-])c2O1
InChIKey: PDGNPUKHQOYMGH-GCXOYZPQSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against Aldose reductase isolated from human placenta
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 283.67, ALogP 0.18, HBA 4, HBD 2, PSA 94.37, QED 0.4
Compound (SMILES): C=CCNc1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O
InChIKey: IPOXGVVGQZDCEX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 367.43, ALogP 2.01, HBA 6, HBD 2, PSA 87.63, QED 0.69
Compound (SMILES): O=C1c2cc(F)ccc2S(=O)(=O)c2cc(C3=NCCN3)ccc21
InChIKey: CHGMUIFYIZMKSP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 330.34, ALogP 1.55, HBA 5, HBD 1, PSA 75.6, QED 0.69
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)c2cc(C3=NCCN3)ccc21
InChIKey: CDMBQEVEANEBOJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 312.35, ALogP 1.41, HBA 5, HBD 1, PSA 75.6, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O
InChIKey: DGHNFIBCAGFIJL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 368.46, ALogP 2.71, HBA 5, HBD 1, PSA 75.6, QED 0.72
Compound (SMILES): CC(C)c1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O
InChIKey: NXDLHDKFKUJAIL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 354.43, ALogP 2.54, HBA 5, HBD 1, PSA 75.6, QED 0.77
Compound (SMILES): O=C1NCC2(CN3CCC2CC3)O1
InChIKey: TYAGAVRSOFABFO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: binding affinity in rat forebrain against alpha4-beta2 nicotinic receptor
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 182.22, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.58
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)NC(C)c1ccccc1
InChIKey: QMSOVNSNYWLMDM-CBHLHXOBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of hog kidney renin at 10e-9 M concentration
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 775.99, ALogP 4.26, HBA 8, HBD 7, PSA 203.64, QED 0.09
Compound (SMILES): Cn1cc(C2=C(c3cn(C4CCNCC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: RELJBNLDXPSLLS-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 424.5, ALogP 3.62, HBA 5, HBD 2, PSA 68.06, QED 0.49
Compound (SMILES): C[C@H]1C[C@@]2(NC(=O)NC2=O)c2cc(Cl)cnc2O1
InChIKey: WFPFAWQUEPGPQT-ULHQUTTKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against Aldose reductase isolated from human placenta
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 267.67, ALogP 0.94, HBA 4, HBD 2, PSA 80.32, QED 0.69
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3ccccc32)cn1
InChIKey: BKNJMUFKPUHRFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by displacement of [3H]mesulergine
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 346.39, ALogP 4.17, HBA 4, HBD 1, PSA 67.35, QED 0.77
Compound (SMILES): Nc1ccc(CC(O)(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: BRTBLZVYDKNGQX-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 297.14, ALogP -0.19, HBA 4, HBD 6, PSA 161.31, QED 0.33
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cnc(OCc3ccccn3)c(C)c1)CC2
InChIKey: QFPXEFZKXYSMPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by [3H]mesulergine displacement.
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 442.44, ALogP 5.29, HBA 4, HBD 1, PSA 67.35, QED 0.6
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(OCc3cncn3C)nc1)CC2
InChIKey: LBADZHVGVVXFCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by [3H]mesulergine displacement.
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 431.42, ALogP 4.32, HBA 5, HBD 1, PSA 72.28, QED 0.67
Compound (SMILES): NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccc(F)nc1
InChIKey: GTEWXLJJIHDOQF-HXBMFNGISA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for binding affinity at human Somatostatin receptor type 4 using ([3-125I-Tyr11)]-SRIF-14 as the radioligand
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 697.85, ALogP 6.89, HBA 8, HBD 2, PSA 110.08, QED 0.07
Compound (SMILES): CS(=O)(=O)N(CC(=O)NO)Cc1ccc([N+](=O)[O-])cc1
InChIKey: HOSIVTBRRYYOOH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1)
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 303.3, ALogP -0.14, HBA 6, HBD 2, PSA 129.85, QED 0.43
Compound (SMILES): O=S(=O)(NO)c1ccccc1
InChIKey: BRMDATNYMUMZLN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 173.19, ALogP 0.35, HBA 3, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: MOHDKNTXJIGORP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1)
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 577.6, ALogP 2.11, HBA 9, HBD 4, PSA 205.12, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(=O)(=O)N(CC(=O)NO)Cc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIKey: MHGISLAIZQKUNW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1)
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 577.6, ALogP 2.11, HBA 9, HBD 4, PSA 205.12, QED 0.16
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)NO
InChIKey: CNZGQRARNYMASL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 598.02, ALogP 2.45, HBA 9, HBD 4, PSA 205.12, QED 0.15
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(OCc3ncccc3C)nc1)CC2
InChIKey: JUDSBZSEQTUBBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by [3H]mesulergine displacement.
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 442.44, ALogP 5.29, HBA 4, HBD 1, PSA 67.35, QED 0.6
Compound (SMILES): O=P(O)(O)C(N1CCCCCC1)P(=O)(O)O
InChIKey: ZHTLUMYTKGBLAN-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 273.16, ALogP 0.5, HBA 3, HBD 4, PSA 118.3, QED 0.55
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO
InChIKey: GHHVNOZFZMDYFQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1)
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 707.32, ALogP 5.2, HBA 6, HBD 2, PSA 129.85, QED 0.13
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NO
InChIKey: HSJPSXSXQYYJSY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1)
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 423.36, ALogP 2.43, HBA 10, HBD 2, PSA 181.99, QED 0.26
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)Sc1ccccc1[N+](=O)[O-])NO
InChIKey: KOFNJKLYWDTWHZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 378.37, ALogP 2.52, HBA 8, HBD 2, PSA 138.85, QED 0.31
Compound (SMILES): C[C@H]1C[C@]2(NC(=O)NC2=O)c2cc(Cl)cnc2O1
InChIKey: WFPFAWQUEPGPQT-DYEAUMGKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against Aldose reductase isolated from human placenta
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 267.67, ALogP 0.94, HBA 4, HBD 2, PSA 80.32, QED 0.69
Compound (SMILES): C[C@@H]1C[C@]2(NC(=O)NC2=O)c2cccnc2O1
InChIKey: JHSRNEOFJDWUIU-KBUNVGBDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against Aldose reductase isolated from human placenta
Measurement: IC50 = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 233.23, ALogP 0.29, HBA 4, HBD 2, PSA 80.32, QED 0.63
Compound (SMILES): C[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)cnc2O1
InChIKey: WFHGWDSKGNOZGP-GCXOYZPQSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against Aldose reductase isolated from human placenta
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 251.22, ALogP 0.43, HBA 4, HBD 2, PSA 80.32, QED 0.66
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3c2cc(Cl)c(C)c3Cl)cn1
InChIKey: NKXYELGYGCHEOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by displacement of [3H]mesulergine
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 429.31, ALogP 5.79, HBA 4, HBD 1, PSA 67.35, QED 0.57
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)Nc1cccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)c1
InChIKey: NOYXCNRQZBBVGT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1)
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 577.6, ALogP 2.11, HBA 9, HBD 4, PSA 205.12, QED 0.16
Compound (SMILES): CCCCCCCC[n+]1ccc2c(c1)[C@H]1[C@@H](CC2)CCN1C.[I-]
InChIKey: POIBTYFNSDHHIN-VKLKMBQZSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 301.5, ALogP 4.27, HBA 1, HBD 0, PSA 7.12, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCCC[n+]1ccccc1.[Br-]
InChIKey: CTKQHXPMKKCCTJ-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 290.51, ALogP 6.07, HBA 0, HBD 0, PSA 3.88, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: PRYRPDIVSJIODL-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 430.46, ALogP 5.25, HBA 3, HBD 5, PSA 135.29, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: CRTLLTFVYOUDFN-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against Leishmania major Farnesyl diphosphate synthase
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 402.41, ALogP 4.47, HBA 3, HBD 5, PSA 135.29, QED 0.19
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3cc(F)c(Cl)cc32)cn1
InChIKey: GHWRYTXWRJFGJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by displacement of [3H]mesulergine
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 398.83, ALogP 4.96, HBA 4, HBD 1, PSA 67.35, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: AFHBJHZWUKBVNT-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against Leishmania major Farnesyl diphosphate synthase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 374.35, ALogP 3.69, HBA 3, HBD 5, PSA 135.29, QED 0.23
Compound (SMILES): CCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: SXBDBOGSDLDYIY-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania major
UniProt: Q4QBL1
Assay: Inhibition of recombinant Leishmania major FPPS expressed in Escherichia coli BL21(DE3) using GPP and [14C]IPP as substrate incubated for 15 mins by scintillation counting method
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 332.27, ALogP 2.52, HBA 3, HBD 5, PSA 135.29, QED 0.29
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(OCc3nccs3)nc1)CC2
InChIKey: WDLXFNDJOMMXFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by [3H]mesulergine displacement.
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 400.89, ALogP 4.67, HBA 5, HBD 1, PSA 67.35, QED 0.69
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Cl)cn1)P(=O)(O)O
InChIKey: BNMYZGAZFGNKTH-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of Escherichia coli DXR
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 302.55, ALogP 0.79, HBA 4, HBD 5, PSA 139.98, QED 0.51
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc2ccccc12)NO
InChIKey: HHSADBHNZPOTTJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1)
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 394.39, ALogP 3.29, HBA 5, HBD 3, PSA 124.81, QED 0.34
Compound (SMILES): CCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: NSCPCMXKWUFFNL-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibitory activity against Trypanosoma cruzi hexokinase
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 318.24, ALogP 2.13, HBA 3, HBD 5, PSA 135.29, QED 0.31
Compound (SMILES): CC(N)CC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: FNPLDQVMNZFNEG-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 249.1, ALogP -1.27, HBA 4, HBD 6, PSA 161.31, QED 0.34
Compound (SMILES): O=P(O)(O)C(O)(CSc1ccncc1)P(=O)(O)O
InChIKey: WPUCYGNICODQKR-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against Leishmania major Farnesyl diphosphate synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.18, ALogP 0.18, HBA 5, HBD 5, PSA 148.18, QED 0.38
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Br)nc1)P(=O)(O)O
InChIKey: JSSCVYXFDONUCF-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibitory activity against Leishmania major Farnesyl-diphosphatesynthase (FPP synthase)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 347, ALogP 0.89, HBA 4, HBD 5, PSA 139.98, QED 0.4
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Cl)nc1)P(=O)(O)O
InChIKey: ABVNVACQTBSWKQ-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibitory activity against Leishmania major Farnesyl-diphosphatesynthase (FPP synthase)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.55, ALogP 0.79, HBA 4, HBD 5, PSA 139.98, QED 0.41
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3c2ccc(Cl)c3Cl)cn1
InChIKey: QKGIXZMTGPHARM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by displacement of [3H]mesulergine
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 415.28, ALogP 5.48, HBA 4, HBD 1, PSA 67.35, QED 0.62
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: UNNCSLBEGAGSLK-JCZOTTNSSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 1
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1177.47
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(OCc3ccccn3)cc1)CC2
InChIKey: ZSBXYKUYFWLPSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by [3H]mesulergine displacement.
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 427.43, ALogP 5.58, HBA 3, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1cccnc1
InChIKey: CFONIDIWOGRLGV-PGSFLWIGSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for binding affinity at human Somatostatin receptor type 4 using ([3-125I-Tyr11)]-SRIF-14 as the radioligand
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 679.86, ALogP 6.75, HBA 8, HBD 2, PSA 110.08, QED 0.09
Compound (SMILES): O=P(O)(O)C(O)(Cc1ccncc1)P(=O)(O)O
InChIKey: ZWHKKFUMEGWCKH-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibitory activity against Trypanosoma cruzi hexokinase
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.11, ALogP -0.37, HBA 4, HBD 5, PSA 148.18, QED 0.47
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O
InChIKey: IIDJRNMFWXDHID-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: In Vitro hGGPPS Inhibition Assay: The assay was based on a literature procedure (Kavanagh, et al. J. Biol. Chem., 2006, 281, 22004-22012) with minor modifications. All assays were run in triplicate using recombinant human GGPPS (80 ng), FPP (10 μM), IPP (8.3 μM; 3H-IPP, 40 mCi/mmoL) in a final volume of 100 μL buffer containing 50 mM Tris pH 7.7, 2 mM MgCl2, 1 mM TCEP, 5 μg/mL BSA and 0.2% (w/v) Tween 20. The enzyme and test compound were pre-incubated in the assay buffer in a volume of 80 μL at 37° C. for 10 mins. Afterwards, the substrates (FPP, IPP) were added to start the reaction, which also bring the compound, substrate, and buffer contents to the desired final concentrations as indicated above. The assay mixture was then incubated at 37° C. for 15 mins (Note: the incubation time is based from the curve determined each time a new batch of enzyme is produced). Assays were terminated by the addition of 200 μL of HCl/MeOH (1:4) and incubated for 10 min at 37° C. The mixture was then extracted with 700 μL of petroleum ether, dried through a plug of anhydrous Mg2SO4 and 300 μL of the dried ligroin phase was combined with 8 mL of scintillation cocktail. Finally, the radioactivity was counted using a Beckman Coulter LS6500 liquid scintillation counter.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 283.11, ALogP -0.37, HBA 4, HBD 5, PSA 148.18, QED 0.47
Compound (SMILES): CCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: ITCAYUFDTCVNTE-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of Trypanosoma cruzi farnesyl pyrophosphate synthase
Measurement: IC50 = 9360 nM (pChEMBL 5.03000020980835)
Descriptors: MW 290.19, ALogP 1.35, HBA 3, HBD 5, PSA 135.29, QED 0.34
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)Sc1ccc([N+](=O)[O-])cc1)NO
InChIKey: DCSHLVVGHNRVCO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 378.37, ALogP 2.52, HBA 8, HBD 2, PSA 138.85, QED 0.31
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(OCc3ccccn3)nc1)CC2
InChIKey: JAUCLRRAMDDXLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by [3H]mesulergine displacement.
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 394.86, ALogP 4.61, HBA 4, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Cl)c(Cl)c1)NO
InChIKey: PCQHVURJJBFBQG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1)
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 413.22, ALogP 3.44, HBA 5, HBD 3, PSA 124.81, QED 0.38
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(OCc3ccccn3)nc1)CC2
InChIKey: KLAHZRONIHBPPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by [3H]mesulergine displacement.
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 428.41, ALogP 4.98, HBA 4, HBD 1, PSA 67.35, QED 0.64
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(N)=O)NC1=O
InChIKey: HUDNCNKRBYKWKH-HGYOODBQSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1146.24
Compound (SMILES): C[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(Br)cnc2O1
InChIKey: VHWBCKDVYVZISE-GCXOYZPQSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against Aldose reductase isolated from human placenta
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 312.12, ALogP 1.05, HBA 4, HBD 2, PSA 80.32, QED 0.7
Compound (SMILES): CCCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: KKVZONPEMODBBG-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against Leishmania major Farnesyl diphosphate synthase
Measurement: IC50 = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 346.3, ALogP 2.91, HBA 3, HBD 5, PSA 135.29, QED 0.27
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(OCCc3ccccn3)nc1)CC2
InChIKey: IZKXNOUTNFNXDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by [3H]mesulergine displacement.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 442.44, ALogP 5.02, HBA 4, HBD 1, PSA 67.35, QED 0.6
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1C[C@]1(C(=O)O)c1ccccc1
InChIKey: ZUWPOKDKYNJHSJ-UMWZVXCFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for kappa opioid receptor was evaluated by displacing [3H]- diprenorphine
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 391.51, ALogP 3.96, HBA 3, HBD 2, PSA 60.77, QED 0.83
Compound (SMILES): Cc1ccc2c(c1Br)CCN2C(=O)Nc1ccc(Oc2cccnc2C)nc1
InChIKey: PJGZNSFVSRGOBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by displacement of [3H]mesulergine
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 439.31, ALogP 5.24, HBA 4, HBD 1, PSA 67.35, QED 0.61
Compound (SMILES): CCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: LBPHBRVNBKGYTP-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of Trypanosoma cruzi farnesyl pyrophosphate synthase
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 262.13, ALogP 0.57, HBA 3, HBD 5, PSA 135.29, QED 0.35
Compound (SMILES): Cc1cccc(COc2ccc(NC(=O)N3CCc4cc(C)c(C(F)(F)F)cc43)cn2)n1
InChIKey: ZWUGPYFBRWYLBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by [3H]mesulergine displacement.
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 442.44, ALogP 5.29, HBA 4, HBD 1, PSA 67.35, QED 0.6
Compound (SMILES): O=C(Nc1ccc(OCc2ccccn2)nc1)N1CCc2cc(C(F)(F)F)ccc21
InChIKey: DMTYWFWKUOCEKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by [3H]mesulergine displacement.
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 414.39, ALogP 4.67, HBA 4, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1cnccn1
InChIKey: YQUSWOSVIIKXSL-JSMBFNCYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for binding affinity at human Somatostatin receptor type 4 using ([3-125I-Tyr11)]-SRIF-14 as the radioligand
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 680.85, ALogP 6.14, HBA 9, HBD 2, PSA 122.97, QED 0.09