lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(CCc1ccccc1)P(=O)(O)CC(Cc1ccc(O)cc1)C(=O)O
InChIKey: STVSJGZHUJJREA-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 377.38, ALogP 2.82, HBA 4, HBD 4, PSA 120.85, QED 0.5
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1[nH]c2c(c1CCC(=O)O)CCCC2
InChIKey: JROBWQZZQGDCLF-QNGOZBTKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Evaluated for inhibitory activity towards p60 c-Src tyrosine kinase
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 442.52, ALogP 5.08, HBA 3, HBD 3, PSA 91.42, QED 0.46
Compound (SMILES): COc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c3c(c2CCC(=O)O)CCCC3)cc1
InChIKey: IEDHIXOGGAHSLI-JCMHNJIXSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Evaluated for inhibitory activity towards p60 c-Src tyrosine kinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 442.52, ALogP 5.08, HBA 3, HBD 3, PSA 91.42, QED 0.46
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c3c(c2CCC(=O)O)CCCC3)c1
InChIKey: FUXHNAHZJZOIIP-JCMHNJIXSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Evaluated for inhibitory activity towards p60 c-Src tyrosine kinase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 442.52, ALogP 5.08, HBA 3, HBD 3, PSA 91.42, QED 0.46
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NN4CCCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: JDCGTCRTLUOWTP-IDTAVKCVSA-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 = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 384.82, ALogP -0.1, HBA 10, HBD 4, PSA 128.79, QED 0.53
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CNCc1ccccc1)CCn1cc2c2ccccc21
InChIKey: RIXHNSFDUIBDSB-QHCPKHFHSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 530.63, ALogP 4.74, HBA 6, HBD 2, PSA 77.29, QED 0.33
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)CC2)C1c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: XETGFITVYCWVGB-KDJFERLWSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adrenergic receptor
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 567.09, ALogP 5.88, HBA 7, HBD 2, PSA 117.3, QED 0.17
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)[O-])n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12.[Na+]
InChIKey: YPURUCMVRRNPHJ-UHFFFAOYSA-M
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20291
Assay: Inhibition of FLAP in rat whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 4 hrs by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 587.19, ALogP 9.01, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCC(=O)O)C(N)=O
InChIKey: XHTPNLWJKHXMSN-UBLLTGQXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of binding to human Melanocortin-4 receptor (hMC4R)
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 872, ALogP -1.12, HBA 10, HBD 12, PSA 360.78, QED 0.02
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adrenergic receptor
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adrenergic receptor
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 532.64, ALogP 5.23, HBA 7, HBD 2, PSA 117.3, QED 0.2
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 gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration against human melanocortin 5 receptor (hMC5R) in HEK293 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Inhibition of binding to human Melanocortin-4 receptor (hMC4R)
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
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 lyase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R0X7
Assay: Inhibition of mouse liver microsomal S1PL using S1P as substrate incubated for 20 mins by ESI-LC/MS analysis
Measurement: IC50 = 52400 nM (pChEMBL 4.28000020980835)
Descriptors: MW 307.48, ALogP 3.2, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZCBUQCWBWNUWSU-SFHVURJKSA-N
Target: Serine/threonine-protein kinase MARK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0L2
Assay: Binding constant for MARK1 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): 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: Inhibition of binding to human Melanocortin-4 receptor (hMC4R)
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
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: Inhibition of binding to human Melanocortin-4 receptor (hMC4R)
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adrenergic receptor
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adrenergic receptor
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
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: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of intracellular Calpain-I receptor using intact cell assay system
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human MMP-9.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
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: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of His6-tagged JNK2 (unknown origin) assessed as reduction in c-Jun phosphorylation using GST-c-Jun (1 to 79 residues) and [gamma32P]ATP incubated for 1 hr by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adrenergic receptor
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter (5-HT) in monkey caudate-putamen.
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter (5-HT) in monkey caudate-putamen.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.3, ALogP 2.65, HBA 3, HBD 0, PSA 35.53, QED 0.77
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human MMP-9.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 433.55, ALogP 2.2, HBA 5, HBD 4, PSA 116.76, QED 0.43
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3cc(-c4ccccc4)ccc32)[nH]c2c1CCCC2
InChIKey: NQIZOXPPUYQOQV-QNGOZBTKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Evaluated for inhibitory activity towards p60 c-Src tyrosine kinase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter (5-HT) in monkey caudate-putamen.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter (5-HT) in monkey caudate-putamen.
Measurement: IC50 = 11440 nM (pChEMBL 4.940000057220459)
Descriptors: MW 246.31, ALogP 2.51, HBA 3, HBD 0, PSA 35.53, QED 0.75
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adrenergic receptor
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
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 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to bind to central serotonin 5-hydroxytryptamine 2A receptor in vitro in cortex of the rat brain using [3H]ketanserin radioligand
Measurement: Ki = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 449.52, ALogP 0.26, HBA 10, HBD 0, PSA 89.78, QED 0.43
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CN1CCCC1)CCn1cc2c2ccccc21
InChIKey: WORLFHNBHSSAJQ-FQEVSTJZSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
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: 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 = 4466.8 nM (pChEMBL 5.349999904632568)
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), Rattus norvegicus
UniProt: P23977
Assay: In vitro dopamine transporter binding affinity using [3H]WIN-35428 as radioligand was determined
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
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: 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 = 56234.1 nM (pChEMBL 4.25)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for Adenosine A1 receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
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: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: The binding affinity towards the 5-hydroxytryptamine 1D 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): NS(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2
InChIKey: FHSRUXRMSRJDQV-ZSOIEALJSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Evaluated for inhibitory activity towards p60 c-Src tyrosine kinase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
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 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to bind to central serotonin 5-hydroxytryptamine 2A receptor in vitro in cortex of the rat brain using [3H]ketanserin radioligand
Measurement: Ki = 562 nM (pChEMBL 6.25)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Evaluated for inhibitory activity towards p60 c-Src tyrosine kinase
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 264.33, ALogP 3.39, HBA 1, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2cc3c([nH]2)CCCC3)c1
InChIKey: NHBNPOFEIABVTF-STZFKDTASA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Evaluated for inhibitory activity towards p60 c-Src tyrosine kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Evaluated for inhibitory activity towards p60 c-Src tyrosine kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Evaluated for inhibitory activity towards p60 c-Src tyrosine kinase
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
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 gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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 gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of recombinant GluA1 receptor flop isoform expressed in Xenopus oocytes assessed as inhibition of 300 uM kainate-induced current by patch clamp electrophysiological assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Evaluated for inhibitory activity towards p60 c-Src tyrosine kinase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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 gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of intracellular Calpain-I receptor using intact cell assay system
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of intracellular Calpain-I receptor using intact cell assay system
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Evaluated for inhibitory activity towards p60 c-Src tyrosine kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
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: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
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 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 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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation of Retinoic acid receptor RAR beta
Measurement: EC50 > 1000 nM (pChEMBL 6)
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: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in Chinese hamster ovary cells (CHO cells)
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
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), Cavia porcellus
UniProt: Q9JI35
Assay: Functional Histamine H3 receptor antagonistic activity in vitro assay on guinea pig ileum
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 196.29, ALogP 2.55, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): CCCCCCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: UBKDBZOZDHJNMJ-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 = 39.81 nM (pChEMBL 7.400000095367432)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 528.1 nM (pChEMBL 6.28000020980835)
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: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of intracellular Calpain-I receptor using intact cell assay system
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin)
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 333.41, ALogP 2.74, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): C#CCOCCCc1c[nH]cn1.O=C(O)C(=O)O
InChIKey: VHVSARJJFBUUCU-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 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: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of intracellular Calpain-I receptor using intact cell assay system
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 418.52, ALogP 1.44, HBA 5, HBD 2, PSA 101.57, QED 0.51
Compound (SMILES): CS(=O)(=O)N[C@H](COCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: RLWHWANZNLEGCV-AZGAKELHSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of intracellular Calpain-I receptor using intact cell assay system
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 510.61, ALogP 2.63, HBA 6, HBD 2, PSA 110.8, QED 0.32
Compound (SMILES): CNC[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZEYTZKVCOZMUKL-KRWDZBQOSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 454.53, ALogP 3.17, HBA 6, HBD 2, PSA 77.29, QED 0.46
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: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of intracellular Calpain-I receptor using intact cell assay system
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
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): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NC1CCNc2ccc(Cc3ccccc3)cc21
InChIKey: VTFUYBNMSGPAQU-QSAPEBAKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was tested for its ability to stimulate [35S]GTP-gamma-S, binding to membranes from C6 glioma cells stably expressing rat mu opioid receptor
Measurement: EC50 = 16.4 nM (pChEMBL 7.789999961853027)
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: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.83, ALogP 4.19, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): C=CCOCCCc1c[nH]cn1.O=C(O)C(=O)O
InChIKey: SLWMSJUQGNHYRT-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 166.22, ALogP 1.54, HBA 2, HBD 1, PSA 37.91, QED 0.51
Compound (SMILES): CCCCCCCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: FBIJMGDONHWTCL-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 = 1995.26 nM (pChEMBL 5.699999809265137)
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 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity was evaluated by inhibition of [125I]LSD binding to NIH 3T3 cells transfected with cloned rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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 H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Functional Histamine H1 receptor antagonistic activity in vitro assay on guinea pig ileum
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 H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Functional Histamine H1 receptor antagonistic activity in vitro assay on guinea pig ileum
Measurement: Kd > 100000 nM (pChEMBL 4)
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 H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Functional Histamine H1 receptor antagonistic activity in vitro assay on guinea pig ileum
Measurement: Kd > 100000 nM (pChEMBL 4)
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: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 376.46, ALogP 5.29, HBA 2, HBD 1, PSA 51.74, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCn2c(=O)ccn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1
InChIKey: YGPJDNYAUYRZEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A (unknown origin)
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
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 H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Functional Histamine H1 receptor antagonistic activity in vitro assay on guinea pig ileum
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 182.27, ALogP 2.16, HBA 2, HBD 1, PSA 37.91, QED 0.72
Compound (SMILES): CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1
InChIKey: XLZHXAXXJVKTFM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.96, ALogP 5.6, HBA 3, HBD 2, PSA 46.28, QED 0.43
Compound (SMILES): COc1cc(C(=O)NCC2(N(C)C)CCCCC2)cc(OC)c1OC
InChIKey: NNDUKDSRPKXWMA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.46, ALogP 2.71, HBA 5, HBD 1, PSA 60.03, QED 0.82
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1nc(CCCOCCCC2CCCCC2)c[nH]1
InChIKey: PHLAUXMJSLZSKC-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 = 7943.28 nM (pChEMBL 5.099999904632568)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity towards human Dopamine receptor D3 expressed in CHO cells using [3H]spiperone
Measurement: Ki = 870.5 nM (pChEMBL 6.059999942779541)
Descriptors: MW 292.39, ALogP 2.89, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): FC(F)(F)c1nc2c(N3CCN(Cc4ccccc4)CC3)cccc2[nH]1
InChIKey: PSWUORNVMIRUSW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity towards human Dopamine receptor D3 expressed in CHO cells using [3H]spiperone
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 360.38, ALogP 3.9, HBA 3, HBD 1, PSA 35.16, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2c(C)c(=O)n(C)c(=O)n2C)CC1
InChIKey: HIHZDNKKIUQQSC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against Alpha-1B adrenergic receptor from hamster clones.
Measurement: Ki = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 401.51, ALogP 1.03, HBA 8, HBD 1, PSA 71.74, QED 0.7
Compound (SMILES): O=C1Cc2c(ccc(Cl)c2N2CCN(Cc3ccccc3)CC2)N1
InChIKey: PIPVZEXRFVHTJJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity towards human Dopamine receptor D3 expressed in CHO cells using [3H]spiperone
Measurement: Ki = 591.3 nM (pChEMBL 6.230000019073486)
Descriptors: MW 341.84, ALogP 3.16, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): COc1cc(C(=O)NCC2(N(C)C)CCCC2)cc(OC)c1OCc1ccccc1
InChIKey: ZCYOBMASPXQBSZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: In vitro inhibition of human Glycine Transporter type-1.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 412.53, ALogP 3.89, HBA 5, HBD 1, PSA 60.03, QED 0.68
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2ccccc12
InChIKey: SHGLJXBLXNNCTE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1nc(CCCOCCCC2CCCC2)c[nH]1
InChIKey: OIZPEHGNLMQBCW-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 236.36, ALogP 3.33, HBA 2, HBD 1, PSA 37.91, QED 0.7
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1nc(CCCOCCC2CCCCC2)c[nH]1
InChIKey: FBYWKEWYNYSRHY-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 236.36, ALogP 3.33, HBA 2, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): Cc1ccc(C[N+](C)(C)C)o1
InChIKey: KOWVJDFMEZKDDT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 154.23, ALogP 1.79, HBA 1, HBD 0, PSA 13.14, QED 0.59
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Oc3ccccc32)CC1
InChIKey: ZCCUIFWJESTQQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity was evaluated by inhibition of [125I]LSD binding to NIH 3T3 cells transfected with cloned rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 292.38, ALogP 3.54, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1nc[nH]n1
InChIKey: YUPUITJUYVPDSP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 226.22, ALogP 0.6, HBA 7, HBD 1, PSA 102.53, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: GCIXFQFILPSHQY-WMZOPIPTSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Binding affinity towards human Caspase-8
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 414.46, ALogP 1.91, HBA 5, HBD 3, PSA 121.8, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1cccc2ccccc12
InChIKey: VMDJSHWGYGBHNX-SVEHJYQDSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 569.61, ALogP 3.68, HBA 6, HBD 4, PSA 150.9, QED 0.2
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: HZZZZODVDSHQRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of radiolabeled RS 102221 from human 5HT2C receptor
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 612.63, ALogP 3.55, HBA 8, HBD 3, PSA 143.14, QED 0.2
Compound (SMILES): C=C1c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21
InChIKey: NBFZVLQBKCNVGZ-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 302.42, ALogP 3.81, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)NC1CCCc2ccccc21)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: JMIGYLZAZILEMQ-GRZKKUKKSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 595.55, ALogP 2.49, HBA 6, HBD 4, PSA 150.9, QED 0.18
Compound (SMILES): COC(=O)c1cc(OCC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)C(=O)Nc2cccc3ccccc23)C(C)C)no1
InChIKey: DZHQUOCAZBRQCK-MBSDFSHPSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 568.54, ALogP 1.3, HBA 10, HBD 4, PSA 203.23, QED 0.18
Compound (SMILES): CC(C)=C1c2ccc(Cl)cc2C=C(N2CCN(C)CC2)c2ccccc21
InChIKey: QCJIDMPIJUWNKR-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 364.92, ALogP 5.24, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): CC(C)=C1c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21
InChIKey: NJUSHLPQKJYNMD-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 330.48, ALogP 4.59, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): C/C=C1/c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21
InChIKey: DISSGPVGANAWAA-ZUWFHJRGSA-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 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 316.45, ALogP 4.2, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): CC1c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21
InChIKey: NLYUVFZOJUSMNV-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 304.44, ALogP 3.9, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CC(C)=C1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21
InChIKey: BFTXVLUTUUBYLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine 2C receptor
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 327.47, ALogP 5.64, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1ccccc1C(F)(F)F)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: AWSNOGJUHYLCCA-YWZLYKJASA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 609.45, ALogP 2.95, HBA 6, HBD 4, PSA 150.9, QED 0.17
Compound (SMILES): CCCCCCCc1ccc(NC(=O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)C(C)C)cc1
InChIKey: RQIIIOLCSXYOBO-CUNXSJBXSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 639.64, ALogP 4.44, HBA 6, HBD 4, PSA 150.9, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1cc(C(C)(C)C)ccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: QZDOFOUKELTJRS-LVXARBLLSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 653.67, ALogP 4.52, HBA 6, HBD 4, PSA 150.9, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)NCCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: WTDVEFVYINBNSI-JTSKRJEESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 569.51, ALogP 1.65, HBA 6, HBD 4, PSA 150.9, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)cccc1F
InChIKey: ZHCWWOOIEILUBJ-URXFXBBRSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 555.53, ALogP 2.8, HBA 6, HBD 4, PSA 150.9, QED 0.27
Compound (SMILES): CNC(=O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)C(C)C
InChIKey: GENCGRYQOPIGLR-BONVTDFDSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant CPP32 (unknown origin) pre-incubated for 30 mins before Acetyl-Asp-Glu-Val-Asp-amino-4-methylcoumarin substrate addition measured 1 hr after substrate addition by fluorescence based assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 479.38, ALogP 0.04, HBA 6, HBD 4, PSA 150.9, QED 0.21
Compound (SMILES): C[C@H]1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21
InChIKey: ICCKEQYPLWYEKK-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine 2C receptor
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 301.43, ALogP 4.95, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): C[C@@H]1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21
InChIKey: ICCKEQYPLWYEKK-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine 2C receptor
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 301.43, ALogP 4.95, HBA 1, HBD 0, PSA 3.24, QED 0.72