lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(C)cc1
InChIKey: CACGBSVXIXSELL-PKUSAGTQSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1D adrenergic receptor
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 577.77, ALogP 6.83, HBA 5, HBD 2, PSA 74.16, QED 0.22
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: KADUIVAIJUZKJS-KDJFERLWSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1D adrenergic receptor
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 532.64, ALogP 5.23, HBA 7, HBD 2, PSA 117.3, QED 0.2
Compound (SMILES): Nc1ncccn1
InChIKey: LJXQPZWIHJMPQQ-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 95.11, ALogP 0.06, HBA 3, HBD 1, PSA 51.8, QED 0.5
Compound (SMILES): CN1CCN(C[C@@H]2CCn3cc(c4ccccc43)C3=C(C(=O)NC3=O)c3cn(c4ccccc34)CCO2)CC1
InChIKey: QKXPAKQCFJVAFI-NRFANRHFSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 523.64, ALogP 3.2, HBA 7, HBD 1, PSA 71.74, QED 0.41
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: MGWAYCITAYXPEZ-FFHRXNJASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of binding to human Melanocortin-4 receptor (hMC4R)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 768.88, ALogP -0.07, HBA 8, HBD 9, PSA 262.16, QED 0.12
Compound (SMILES): C[C@@H]1NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: XUTYIKZHTPPGMX-NPIMDBKXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for human Melanocortin-4 receptor (hMC4R)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 787.92, ALogP -0.98, HBA 8, HBD 10, PSA 297.88, QED 0.07
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIKey: KKGQTZUTZRNORY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 307.48, ALogP 3.2, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc(Cl)cc2c1OCC2
InChIKey: NYNPDVHTKWVOLU-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro relaxation of carbachol pre-contracted rat oesophageal TMM.
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 306.79, ALogP 2.1, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZCBUQCWBWNUWSU-SFHVURJKSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Binding constant for MAPKAPK5 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 468.56, ALogP 3.51, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): COc1cc(N)c(I)cc1C(=O)NC1CN2CCC1CC2
InChIKey: FZPKLJVFRJJYHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Compound was tested for its binding affinity towards 5-hydroxytryptamine 3 receptor in whole rat brain using [125I]DAIZAC as the radioligand.
Measurement: Ki = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 401.25, ALogP 1.71, HBA 4, HBD 2, PSA 67.59, QED 0.6
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)c2ccccc2C(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: CCSNUTWWOMOIBR-GSPXPSQGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for human Melanocortin-4 receptor (hMC4R)
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 902.03, ALogP 0.32, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HAIHKNYZIMVIIW-GSPXPSQGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for human Melanocortin-4 receptor (hMC4R)
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 904.05, ALogP 0.32, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: YQTAOHSPORUWMC-WUVHBKSUSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1D adrenergic receptor
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 594.71, ALogP 6.04, HBA 7, HBD 2, PSA 117.3, QED 0.18
Compound (SMILES): CC(C)C1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C(C)C)N1
InChIKey: OXDMFICMRHFYME-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1D adrenergic receptor
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 649.84, ALogP 6.18, HBA 6, HBD 3, PSA 130.6, QED 0.12
Compound (SMILES): CC(OCc1ccccc1)[C@@H](NS(C)(=O)=O)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: FBLCORIGBOTKPH-KHMGXFTDSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B receptor in human liver
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 418.52, ALogP 1.44, HBA 5, HBD 2, PSA 101.57, QED 0.54
Compound (SMILES): CNC(=O)[C@@H]1CCc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: CFUYAVWBVRZFLA-OTWHNJEPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP-3.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 419.52, ALogP 1.81, HBA 5, HBD 4, PSA 116.76, QED 0.44
Compound (SMILES): CSc1nc(Cl)c(C#N)c(-c2ccc(C)cc2)n1
InChIKey: ASPBFSRVAPVCDU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 275.76, ALogP 3.7, HBA 4, HBD 0, PSA 49.57, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]nc(-c3ccccc3)c2c1
InChIKey: XTLYDYMVKAGVIN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 239.23, ALogP 3.14, HBA 3, HBD 1, PSA 71.82, QED 0.55
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(CC)N1
InChIKey: JEZMYAZTGNMODX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1D adrenergic receptor
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 621.78, ALogP 5.68, HBA 6, HBD 3, PSA 130.6, QED 0.14
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)O2
InChIKey: VCIKPQPFJYKGHA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey caudate-putamen.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 280.75, ALogP 3.16, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(F)cc1)O2
InChIKey: UNNABHWRKRTYKT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey caudate-putamen.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 264.3, ALogP 2.65, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): COc1c(C(=O)N[C@@H]2CN3CCC2CC3)cc(Cl)c(N)c1I
InChIKey: ORXSRBCOMNTIRE-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Compound was tested for its binding affinity towards 5-hydroxytryptamine 3 receptor in whole rat brain using [125I]DAIZAC as the radioligand.
Measurement: Ki = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 435.69, ALogP 2.36, HBA 4, HBD 2, PSA 67.59, QED 0.56
Compound (SMILES): CNC(=O)[C@@H]1CCCc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: LKMAUWKMMZAHHV-ZCNNSNEGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP-3.
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 433.55, ALogP 2.2, HBA 5, HBD 4, PSA 116.76, QED 0.43
Compound (SMILES): COC(=O)CNC(=O)C(=O)OC
InChIKey: BNJOZDZCRHCODO-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of tetracyclin/Dox-inducible N-terminal 3xFLAG tagged human TET2 catalytic domain (1129 to 2002 residues) expressed in human U2OS cells assessed as reduction in 5-hydroxymethylcytosine level incubated for 24 hrs by immunofluorescence analysis
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 175.14, ALogP -1.55, HBA 5, HBD 1, PSA 81.7, QED 0.41
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3cc(-c4ccccc4)ccc32)[nH]c2c1CCCC2
InChIKey: NQIZOXPPUYQOQV-QNGOZBTKSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Evaluated for inhibitory activity towards tyrosine kinase PDGF-Rbeta
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 412.49, ALogP 5.07, HBA 2, HBD 3, PSA 82.19, QED 0.51
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(Br)cc1)O2
InChIKey: WOXYISRTCDNTFN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey caudate-putamen.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 325.2, ALogP 3.27, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccccc1)O2
InChIKey: VEWNLDNSIXATRX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey caudate-putamen.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 246.31, ALogP 2.51, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): CNC(=O)[C@@H]1CCCCN(C)C(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: QPXBSLSYKHMQGZ-XHSDSOJGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human MMP-9.
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 428.53, ALogP 1.03, HBA 6, HBD 4, PSA 137.07, QED 0.39
Compound (SMILES): CNC(=O)[C@@H]1CCCCNCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: VOBIZCCABUHCMX-ZNMIVQPWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human MMP-9.
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 370.49, ALogP 0.55, HBA 5, HBD 5, PSA 119.56, QED 0.37
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(Cl)c(Cl)c1
InChIKey: JZHXLYHEWUWHQL-LVYIWIAJSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1D adrenergic receptor
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 632.63, ALogP 7.83, HBA 5, HBD 2, PSA 74.16, QED 0.19
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCN4CCN(c5ccccc5)CC4)c(=O)ccn23)n(C)c1=O
InChIKey: KKAHSDTTXJNVBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to bind to central serotonin 5-hydroxytryptamine 1A receptor in vitro in hippocampus of the rat brain using [3H]8-OH-DPAT radioligand
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 449.52, ALogP 0.26, HBA 10, HBD 0, PSA 89.78, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccccc3)CC2C(=O)NO)cc1
InChIKey: KPJZJSWNHXZALM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 433.49, ALogP 1.11, HBA 6, HBD 2, PSA 116.25, QED 0.54
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CN1CCCC1)CCn1cc2c2ccccc21
InChIKey: WORLFHNBHSSAJQ-FQEVSTJZSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 494.6, ALogP 4.05, HBA 6, HBD 1, PSA 68.5, QED 0.43
Compound (SMILES): c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIKey: DRGAZIDRYFYHIJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 233.27, ALogP 3.21, HBA 3, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: XSYGBVSQKPLETJ-NSKBAKJYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey caudate-putamen.
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 401.45, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): c1ccc(-c2[nH]nc3ccccc23)cc1
InChIKey: MXBKCOLSUUYOHT-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NN4CCOCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: SNTVGVURAAEEMQ-QYVSTXNMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2 receptor of rat striatal membranes
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 386.8, ALogP -1.25, HBA 11, HBD 4, PSA 138.02, QED 0.47
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1
InChIKey: BFNCJMURTMZBTE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 303.41, ALogP 4.89, HBA 1, HBD 2, PSA 39.12, QED 0.53
Compound (SMILES): CN1CCN=C1Cc1cccnc1
InChIKey: YXPIBYSOCFGTHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: The binding affinity towards the receptor rat 5-hydroxytryptamine 1B receptor; No affinity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 175.24, ALogP 0.97, HBA 3, HBD 0, PSA 28.49, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)CC2C(=O)NO)cc1
InChIKey: TVHNMQFVUGWIID-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 419.5, ALogP 1.47, HBA 6, HBD 2, PSA 99.18, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2
InChIKey: FHSRUXRMSRJDQV-ZSOIEALJSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Evaluated for inhibitory activity towards tyrosine kinase PDGF-Rbeta
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 343.41, ALogP 2.03, HBA 3, HBD 3, PSA 105.05, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1
InChIKey: OZAXJINUJRJQJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to bind to central serotonin 5-hydroxytryptamine 1A receptor in vitro in hippocampus of the rat brain using [3H]8-OH-DPAT radioligand
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 467.57, ALogP 0.86, HBA 10, HBD 0, PSA 80.77, QED 0.53
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1cc2c([nH]1)CCCC2
InChIKey: PEQAQVCHUDMZPB-UVTDQMKNSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Evaluated for inhibitory activity towards tyrosine kinase PDGF-Rbeta
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 264.33, ALogP 3.39, HBA 1, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): O=C(NO)C1CN(C(=O)c2ccccc2)CCCN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: AOPSFGSGYVNAEJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 495.56, ALogP 2.89, HBA 6, HBD 2, PSA 116.25, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccccc3-c3ccccc3)CC2C(=O)NO)cc1
InChIKey: RWPUCYUUOPJZLU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 509.58, ALogP 2.77, HBA 6, HBD 2, PSA 116.25, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(C(=O)N[C@@H](C)c3ccccc3)CC2C(=O)NO)cc1
InChIKey: YEKVTHFNPVYQBX-DJZRFWRSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 476.56, ALogP 1.74, HBA 6, HBD 3, PSA 128.28, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(C(=O)Nc3ccccc3)CC2C(=O)NO)cc1
InChIKey: APKANDPILBIUDO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 448.5, ALogP 1.5, HBA 6, HBD 3, PSA 128.28, QED 0.47
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2cc3c([nH]2)CCCC3)c1
InChIKey: NHBNPOFEIABVTF-STZFKDTASA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Evaluated for inhibitory activity towards tyrosine kinase PDGF-Rbeta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.45, ALogP 5.06, HBA 2, HBD 2, PSA 54.12, QED 0.63
Compound (SMILES): O=C1Nc2cc(-c3ccccc3)ccc2/C1=C/c1cc2c([nH]1)CCCC2
InChIKey: BCEALSZPAPLOJG-ZHZULCJRSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Evaluated for inhibitory activity towards tyrosine kinase PDGF-Rbeta
Measurement: IC50 = 70600 nM (pChEMBL 4.150000095367432)
Descriptors: MW 340.43, ALogP 5.05, HBA 1, HBD 2, PSA 44.89, QED 0.63
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C/c1cc2c([nH]1)CCCC2
InChIKey: RFHPWPWVGFSLOP-ZROIWOOFSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Evaluated for inhibitory activity towards tyrosine kinase PDGF-Rbeta
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 343.22, ALogP 4.15, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CNS(=O)(=O)c1ccccc1)CCn1cc2c2ccccc21
InChIKey: ADVDNJCNXOTAHZ-NRFANRHFSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 580.67, ALogP 3.93, HBA 7, HBD 2, PSA 111.43, QED 0.31
Compound (SMILES): NC[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: JPLUPRIZLHXUPQ-INIZCTEOSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 440.5, ALogP 2.91, HBA 6, HBD 2, PSA 91.28, QED 0.45
Compound (SMILES): NCCCNCCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: SJLRBGDPTALRDM-QFIPXVFZSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00959
Assay: Antagonist activity at rat glutamate N1/2A receptor expressed in Xenopus oocytes at membrane potential -60 mV by two-electrode voltage-clamp electrophysiology assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 565.72, ALogP -0.9, HBA 9, HBD 9, PSA 220.93, QED 0.07
Compound (SMILES): O=C1Nc2ccc(C(=O)O)cc2/C1=C/c1cc2c([nH]1)CCCC2
InChIKey: CKNQIKAQBWDTIP-ZROIWOOFSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Evaluated for inhibitory activity towards tyrosine kinase PDGF-Rbeta
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 308.34, ALogP 3.08, HBA 2, HBD 3, PSA 82.19, QED 0.75
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CN1CCOCC1)CCn1cc2c2ccccc21
InChIKey: CLHMTFQYMLYQME-FQEVSTJZSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 510.59, ALogP 3.28, HBA 7, HBD 1, PSA 77.73, QED 0.42
Compound (SMILES): CS(=O)(=O)N[C@H](Cc1cccs1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: MRAGOGINUXYQRY-GOEBONIOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B receptor in human liver
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 380.49, ALogP 1.13, HBA 5, HBD 2, PSA 92.34, QED 0.64
Compound (SMILES): CS(=O)(=O)N[C@H](CSCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: ZWWFTIUCCNWEGY-RBUKOAKNSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B receptor in human liver
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 420.56, ALogP 1.76, HBA 5, HBD 2, PSA 92.34, QED 0.54
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C\c1cc2c([nH]1)CCCC2
InChIKey: FZYFCOVGBMTUON-DHDCSXOGSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Evaluated for inhibitory activity towards tyrosine kinase PDGF-Rbeta
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 294.35, ALogP 3.39, HBA 2, HBD 2, PSA 54.12, QED 0.83
Compound (SMILES): O=C(O)Cc1c2ccccc2n2c1[nH]c(=O)c1ccccc12
InChIKey: INSBKYCYLCEBOD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.29, ALogP 2.56, HBA 3, HBD 2, PSA 74.57, QED 0.6
Compound (SMILES): C#CCCCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: PLIZATYBBWQRCS-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Functional Histamine H3 receptor antagonistic activity in vitro assay on guinea pig ileum
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 192.26, ALogP 1.77, HBA 2, HBD 1, PSA 37.91, QED 0.53
Compound (SMILES): C/C(=C/c1cc(C(=O)O)no1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: QEPKCGNDCFSACX-RAXLEYEMSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: In vitro binding affinity for Retinoic acid receptor RAR alpha
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 339.44, ALogP 5.28, HBA 3, HBD 1, PSA 63.33, QED 0.83
Compound (SMILES): OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1
InChIKey: HNKDAQNYMJNLCC-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Measurement of agonist induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 462.57, ALogP 3.61, HBA 6, HBD 3, PSA 82, QED 0.35
Compound (SMILES): CCCCCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: NUMBAUNTQNULKR-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Functional Histamine H3 receptor antagonistic activity in vitro assay on synaptosomes of rat cerebral cortex
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 196.29, ALogP 2.55, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): CN(Cc1ccccc1)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@H]1F
InChIKey: UDCHGILOZYGNHW-RSXGOPAZSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 446.57, ALogP 4.23, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): CCCCCCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: UBKDBZOZDHJNMJ-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Functional Histamine H3 receptor antagonistic activity in vitro assay on synaptosomes of rat cerebral cortex
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 210.32, ALogP 2.94, HBA 2, HBD 1, PSA 37.91, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O
InChIKey: MBNGWHIJMBWFHU-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 by EROD assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: XJPDKOSJXFJJJW-ZWKOTPCHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B receptor in human liver
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 374.46, ALogP 1.07, HBA 4, HBD 2, PSA 92.34, QED 0.64
Compound (SMILES): CC(C)C(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: BGKNBDGHNBOSGD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin)
Measurement: IC50 = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 333.41, ALogP 2.74, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): CC(C)CN(CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)C(=O)C(N)C(=O)NO
InChIKey: BTXSMOJVKBJLAW-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibitory activity against mammalian Aminopeptidase N (APN)
Measurement: IC50 = 1345 nM (pChEMBL 5.869999885559082)
Descriptors: MW 534.11, ALogP 2.02, HBA 8, HBD 4, PSA 127.06, QED 0.13
Compound (SMILES): C#CCOCCCc1c[nH]cn1.O=C(O)C(=O)O
InChIKey: VHVSARJJFBUUCU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Functional Histamine H3 receptor antagonistic activity in vitro assay on synaptosomes of rat cerebral cortex
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 164.21, ALogP 0.99, HBA 2, HBD 1, PSA 37.91, QED 0.52
Compound (SMILES): CCS(=O)(=O)N[C@H](COCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: YQBJQKXVOBLSJT-VQTJNVASSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B receptor in human liver
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 418.52, ALogP 1.44, HBA 5, HBD 2, PSA 101.57, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(C(=O)OC(C)(C)C)CC2C(=O)NO)cc1
InChIKey: CTCOBJWAVVPWJG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 429.5, ALogP 1.2, HBA 7, HBD 2, PSA 125.48, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(C(=O)CNC(=O)OC(C)(C)C)CC2C(=O)NO)cc1
InChIKey: NAVKLAFIVRMQMW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 486.55, ALogP 0.32, HBA 8, HBD 3, PSA 154.58, QED 0.38
Compound (SMILES): CS(=O)(=O)N[C@H](COCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: RLWHWANZNLEGCV-AZGAKELHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B receptor in human liver
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 510.61, ALogP 2.63, HBA 6, HBD 2, PSA 110.8, QED 0.32
Compound (SMILES): CC(NC(=O)C(Cc1ccccc1)NC(=O)NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1nnc(S)s1
InChIKey: IKFXTEOZLBAELL-UHFFFAOYSA-N
Target: Collagenase ColH (SINGLE PROTEIN), Hathewaya histolytica
UniProt: Q46085
Assay: Inhibition of Clostridium histolyticum CoLH assessed as inhibition constant using M MOCAcPro-Leu-Gly-Leu-A2pr-(DNP)Ala-Arg-NH2 as substrate incubated for 10 mins by fluorescence spectrophotometer analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 552.64, ALogP 1.71, HBA 9, HBD 5, PSA 159.25, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(C(=O)C(C)(C)C)CC2C(=O)NO)cc1
InChIKey: ZMAQPMCPZORBHF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 413.5, ALogP 0.84, HBA 6, HBD 2, PSA 116.25, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc(OC(F)(F)F)cc3)CC2C(=O)NO)cc1
InChIKey: AQVWDVBVCMNHDC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 517.48, ALogP 2, HBA 7, HBD 2, PSA 125.48, QED 0.44
Compound (SMILES): CNC[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZEYTZKVCOZMUKL-KRWDZBQOSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 454.53, ALogP 3.17, HBA 6, HBD 2, PSA 77.29, QED 0.46
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)N(CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)CC(C)C
InChIKey: LDKKRATYQJWGNE-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney aminopeptidase N using Leu-pNA as substrate by microplate reader analysis
Measurement: IC50 = 1628 nM (pChEMBL 5.789999961853027)
Descriptors: MW 575.2, ALogP 4.35, HBA 7, HBD 3, PSA 101.04, QED 0.13
Compound (SMILES): CS(=O)(=O)N[C@H](COCc1ccccc1)C(=O)N[C@H](C=O)CCCCNS(=O)(=O)c1ccccc1
InChIKey: PAURRTCLMITPQE-RBBKRZOGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B receptor in human liver
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 525.65, ALogP 0.95, HBA 7, HBD 3, PSA 147.74, QED 0.22
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1
InChIKey: MABQMQKDSPCURQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 454.39, ALogP 3.16, HBA 10, HBD 0, PSA 135.41, QED 0.42
Compound (SMILES): CC(C)CN(CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)C(=O)CC(=O)NO
InChIKey: VVFDRGRIBSABAD-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney using Leu-p-NA as substrate
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 519.09, ALogP 3.08, HBA 7, HBD 3, PSA 101.04, QED 0.16
Compound (SMILES): NCCC(=O)N(CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)CC1CC1
InChIKey: FCVSDODCADLIIN-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney aminopeptidase N using Leu-pNA as substrate by microplate reader analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 487.09, ALogP 3.29, HBA 6, HBD 2, PSA 77.73, QED 0.42
Compound (SMILES): NCCNC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIKey: CDCIRTDHJSJFDZ-LURJTMIESA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against recombinant rat nNOS.
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 261.29, ALogP -2.74, HBA 6, HBD 5, PSA 174.69, QED 0.1
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NC1CCNc2ccc(Cc3ccccc3)cc21
InChIKey: VTFUYBNMSGPAQU-QSAPEBAKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 in guinea pig brain membranes
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 429.56, ALogP 4.14, HBA 4, HBD 4, PSA 87.38, QED 0.47
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIKey: OTKUTGIVEREJLL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.83, ALogP 4.19, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: UHKRNFAYEQVYLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO-K1 cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 579.08, ALogP 3.19, HBA 8, HBD 3, PSA 143.14, QED 0.21
Compound (SMILES): O=C(O)CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: XNHZEJRZFBXTOB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 14970 nM (pChEMBL 4.829999923706055)
Descriptors: MW 287.28, ALogP 2.01, HBA 5, HBD 3, PSA 108.33, QED 0.62
Compound (SMILES): Cc1ccc2[nH]c3nc(O)nc-3cc2c1C
InChIKey: ODCKPUDNMNCWMR-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 213.24, ALogP 2.39, HBA 3, HBD 2, PSA 61.8, QED 0.6
Compound (SMILES): C=CCOCCCc1c[nH]cn1.O=C(O)C(=O)O
InChIKey: SLWMSJUQGNHYRT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Functional Histamine H3 receptor antagonistic activity in vitro assay on synaptosomes of rat cerebral cortex
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 166.22, ALogP 1.54, HBA 2, HBD 1, PSA 37.91, QED 0.51
Compound (SMILES): CCCCCCCCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: RTVRVPHBXMEZKB-BTJKTKAUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Functional Histamine H1 receptor antagonistic activity in vitro assay on guinea pig ileum
Measurement: Kd = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 238.37, ALogP 3.72, HBA 2, HBD 1, PSA 37.91, QED 0.6
Compound (SMILES): CCCCCCCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: FBIJMGDONHWTCL-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Functional Histamine H3 receptor antagonistic activity in vitro assay on guinea pig ileum
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 224.35, ALogP 3.33, HBA 2, HBD 1, PSA 37.91, QED 0.62
Compound (SMILES): CN1CCN(C2=Cc3cc(Cl)ccc3Oc3ccccc32)CC1
InChIKey: QXTCIQSORSSPSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity was evaluated by inhibition of [125I]LSD binding to NIH 3T3 cells transfected with cloned rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 326.83, ALogP 4.19, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): CCCOCCCc1c[nH]cn1.O=C(O)C(=O)O
InChIKey: GNNLJQXQQVJKAN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Functional H2 receptor antagonistic activity in vitro assay on the isolated spontaneously beating guinea-pig right atrium
Measurement: Kd > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 168.24, ALogP 1.77, HBA 2, HBD 1, PSA 37.91, QED 0.66
Compound (SMILES): CCOCCCc1c[nH]cn1.O=C(O)C(=O)O
InChIKey: FRAWCVVDBBMGHN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Functional H2 receptor antagonistic activity in vitro assay on the isolated spontaneously beating guinea-pig right atrium
Measurement: Kd > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 154.21, ALogP 1.38, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): COCCCc1c[nH]cn1.O=C(O)C(=O)O
InChIKey: GSBUFQSPEGMCAP-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Functional H2 receptor antagonistic activity in vitro assay on the isolated spontaneously beating guinea-pig right atrium
Measurement: Kd > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 140.19, ALogP 0.99, HBA 2, HBD 1, PSA 37.91, QED 0.63
Compound (SMILES): C[S+]([O-])c1ccc(-c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: IADKHNLYTDEPGD-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of RAF kinase
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 376.46, ALogP 5.29, HBA 2, HBD 1, PSA 51.74, QED 0.49
Compound (SMILES): NCCCCNC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIKey: LHVRSJQNZORMLA-QMMMGPOBSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against recombinant rat nNOS.
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 289.34, ALogP -1.95, HBA 6, HBD 5, PSA 174.69, QED 0.1
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccccc1
InChIKey: ZWHWLZKIFKWGFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO-K1 cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 544.63, ALogP 2.53, HBA 8, HBD 3, PSA 143.14, QED 0.22
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccccc1Cl
InChIKey: KOBODZSCPVRLNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO-K1 cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 579.08, ALogP 3.19, HBA 8, HBD 3, PSA 143.14, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(CCCn2c(=O)ccn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1
InChIKey: YGPJDNYAUYRZEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A (unknown origin)
Measurement: Ki = 3881.5 nM (pChEMBL 5.409999847412109)
Descriptors: MW 479.54, ALogP 0.27, HBA 11, HBD 0, PSA 99.01, QED 0.39
Compound (SMILES): CC(C)(C)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: GSPONUHXFNXVAX-BTJKTKAUSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Functional H2 receptor antagonistic activity in vitro assay on the isolated spontaneously beating guinea-pig right atrium
Measurement: Kd > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 182.27, ALogP 2.16, HBA 2, HBD 1, PSA 37.91, QED 0.72
Compound (SMILES): CN(C(=O)CCCOc1ccc2nc3nc(O)n(C)c3cc2c1)C1CCCCCC1
InChIKey: CVZAAYRCMFKBOJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 410.52, ALogP 4.17, HBA 6, HBD 1, PSA 80.48, QED 0.49
Compound (SMILES): COc1ccc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)c1
InChIKey: FKVCUFXELJJDFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO-K1 cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 389.45, ALogP 1.73, HBA 6, HBD 2, PSA 96.97, QED 0.4
Compound (SMILES): CN(C(=O)CCCCOc1ccc2nc3nc(O)n(C)c3cc2c1)C1CCCCCC1
InChIKey: NAPKHDRXTZVUOK-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 424.55, ALogP 4.56, HBA 6, HBD 1, PSA 80.48, QED 0.44
Compound (SMILES): CN(C(=O)CCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)C1CCCCCC1
InChIKey: PTEGEICPLYKICS-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 410.52, ALogP 4.5, HBA 5, HBD 2, PSA 91.34, QED 0.44
Compound (SMILES): COC(=O)CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: QJCPQIHEKQJMJL-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma PRP
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 301.3, ALogP 2.1, HBA 6, HBD 2, PSA 97.33, QED 0.55
Compound (SMILES): CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1
InChIKey: XLZHXAXXJVKTFM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.96, ALogP 5.6, HBA 3, HBD 2, PSA 46.28, QED 0.43
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1nc(COCCCC2CCCCC2)c[nH]1
InChIKey: WUJSZHXSRHXYKW-BTJKTKAUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Functional Histamine H1 receptor antagonistic activity in vitro assay on guinea pig ileum
Measurement: Kd = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 222.33, ALogP 3.29, HBA 2, HBD 1, PSA 37.91, QED 0.75
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1nc(COCC2CCCCC2)c[nH]1
InChIKey: AGWNYLHKXCLPEY-BTJKTKAUSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Functional H2 receptor antagonistic activity in vitro assay on the isolated spontaneously beating guinea-pig right atrium
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 194.28, ALogP 2.51, HBA 2, HBD 1, PSA 37.91, QED 0.8
Compound (SMILES): Cc1ccccc1N1CCN(CCCNc2ncccc2C(=O)N(C)C)CC1
InChIKey: PLJCELRWRGZCMC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 381.52, ALogP 2.72, HBA 5, HBD 1, PSA 51.71, QED 0.75
Compound (SMILES): COc1cc(C(=O)NCC2(N(C)C)CCCCC2)cc(OC)c1OC
InChIKey: NNDUKDSRPKXWMA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.46, ALogP 2.71, HBA 5, HBD 1, PSA 60.03, QED 0.82
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CNCCSSCCNCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCSC)C(=O)OC
InChIKey: XNTDJLMXTVVPLQ-CUPIEXAXSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of farnesyl transferase in NIH3T3 cell based assay in non-reducing (-DTT) conditions
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 877.19, ALogP 2.28, HBA 14, HBD 4, PSA 175.48, QED 0.07
Compound (SMILES): CN(C)C(=O)c1cccnc1N1CCC(NCCOc2ccccc2OCC(F)(F)F)CC1
InChIKey: LIKJINLMRISDIC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 466.5, ALogP 3.36, HBA 6, HBD 1, PSA 66.93, QED 0.57
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1nc(CCCOCCCC2CCCCC2)c[nH]1
InChIKey: PHLAUXMJSLZSKC-BTJKTKAUSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Functional H2 receptor antagonistic activity in vitro assay on the isolated spontaneously beating guinea-pig right atrium
Measurement: Kd = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 250.39, ALogP 3.72, HBA 2, HBD 1, PSA 37.91, QED 0.71
Compound (SMILES): c1ccc(CN2CCN(c3cccc4[nH]cnc34)CC2)cc1
InChIKey: ZNBOBGDGUIWKPE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity towards human Dopamine receptor D2 expressed in CHO cells using [3H]spiperone
Measurement: Ki = 257.5 nM (pChEMBL 6.590000152587891)
Descriptors: MW 292.39, ALogP 2.89, HBA 3, HBD 1, PSA 35.16, QED 0.81