lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-OAHLLOKOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity of compound to human peroxisome proliferator-activated receptor alpha was determined by competitive binding assay
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CCCCCCCCc1ccc(CC[C@@H](N)C[C@H](O)P(=O)(O)O)cc1
InChIKey: PGLFYYYVMFEVNN-RTBURBONSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 371.46, ALogP 3.74, HBA 3, HBD 4, PSA 103.78, QED 0.31
Compound (SMILES): CCCCCCCCc1ccc(CC[C@H](N)C[C@H](O)P(=O)(O)O)cc1
InChIKey: PGLFYYYVMFEVNN-RBUKOAKNSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 371.46, ALogP 3.74, HBA 3, HBD 4, PSA 103.78, QED 0.31
Compound (SMILES): CC(NO)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)C(=O)O
InChIKey: NUANFGCKGMSBAT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1-receptor activity on isolated guinea pig ileum
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 261.32, ALogP 2.46, HBA 4, HBD 3, PSA 70.17, QED 0.53
Compound (SMILES): c1cnc(NCC2CCN(CC3COc4ccccc4O3)CC2)nc1
InChIKey: OLBKIOIWVFSFFV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to the dopamine receptor D2L in rat brain membranes
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 340.43, ALogP 2.44, HBA 6, HBD 1, PSA 59.51, QED 0.9
Compound (SMILES): O=C(C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
InChIKey: QDCHOZJXLIIHRT-BJZITVGISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 370.4, ALogP 1.22, HBA 5, HBD 5, PSA 118.89, QED 0.39
Compound (SMILES): Clc1cccc(N2CCN(CCc3ccccc3)CC2)c1
InChIKey: NKMGWZZAFWDLFG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H](-)-sulpiride from dopamine D2 receptor in rat brain after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 300.83, ALogP 3.7, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): CC1NC(C#N)(CO)C(O)C(O)C1O
InChIKey: FLLQOHSETIWKRT-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Compound was tested for inhibitory activity against alpha-1,2-Fucosidase obtained from Arthrobacter oxidans F1
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 202.21, ALogP -2.68, HBA 6, HBD 5, PSA 116.74, QED 0.32
Compound (SMILES): CC1NC(CO)(CNC(=O)[C@@H](N)CO)C(O)C(O)C1O
InChIKey: JBMBXISTZSRUKB-QKTGSRQTSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Compound was tested for inhibitory activity against alpha-1,2-Fucosidase obtained from Arthrobacter oxidans F1
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 293.32, ALogP -4.77, HBA 8, HBD 8, PSA 168.3, QED 0.25
Compound (SMILES): CC1C(O)C(O)C(O)C(CO)N1CC=O
InChIKey: TVTBPJSCVHDHKU-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Compound was tested for inhibitory activity against alpha-1,2-Fucosidase obtained from Arthrobacter oxidans
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 219.24, ALogP -2.67, HBA 6, HBD 4, PSA 101.23, QED 0.39
Compound (SMILES): Nc1ccc(-c2cc(=O)c3c(N)c(O)c(N)cc3o2)cc1
InChIKey: ALORFJGZFRLFCD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of in vitro protein-tyrosine kinase activity of p60v-src enzyme in presence of 5 uM ATP.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 283.29, ALogP 1.91, HBA 6, HBD 4, PSA 128.5, QED 0.4
Compound (SMILES): CC1NC(CN)(CO)C(O)C(O)C1O
InChIKey: AZXFRLATBKJXFM-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Compound was tested for inhibitory activity against alpha-1,2-Fucosidase obtained from Arthrobacter oxidans F1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 206.24, ALogP -3.25, HBA 6, HBD 6, PSA 118.97, QED 0.28
Compound (SMILES): C#CCn1c(=O)c2c(nc(-c3ccccc3)n2C)n(C)c1=O
InChIKey: ZAZXEMSNSTVIIF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]NECA to Adenosine A2A receptor in rat brain striatal membranes
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 294.31, ALogP 0.73, HBA 6, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): CCCn1c(=O)c2c(nc3cc(C(C)(C)C)ccn32)n(Cc2ccccc2)c1=O
InChIKey: GWMULTMVYLNOQD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 390.49, ALogP 3.57, HBA 6, HBD 0, PSA 61.3, QED 0.54
Compound (SMILES): c1ccc(CCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: BBEVNYGQARSQPY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 280.42, ALogP 3.44, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): c1ccc(N2CCN(CCCc3ccc4ccccc4c3)CC2)cc1
InChIKey: ZDMWBBFQNAAKPP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for its binding affinity towards dopamine receptor D2 by using [3H]domperidone as radioligand
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 330.48, ALogP 4.59, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): CC(O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: BSCZVQYLIWXEKA-BTJKTKAUSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2-receptor activity on the isolated spontaneously beating guinea pig atrium
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 246.31, ALogP 2.47, HBA 3, HBD 2, PSA 58.14, QED 0.77
Compound (SMILES): CCCn1c(=O)c2c(nc3ccccn32)n(Cc2ccccc2)c1=O
InChIKey: LDLBAAURBBVHGB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 334.38, ALogP 2.27, HBA 6, HBD 0, PSA 61.3, QED 0.58
Compound (SMILES): O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1
InChIKey: PQCXVIPXISBFPN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Induced beta-casein protein expression in the CHO-hIR cell line
Measurement: EC50 = 30620 nM (pChEMBL 4.510000228881836)
Descriptors: MW 359.73, ALogP 2.43, HBA 6, HBD 3, PSA 121.57, QED 0.33
Compound (SMILES): COc1cc(Nc2nccc(-c3cccnc3)n2)cc(OC)c1OC
InChIKey: QJCXQYYKOKAXEK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor (EGFr)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.37, ALogP 3.31, HBA 7, HBD 1, PSA 78.39, QED 0.74
Compound (SMILES): c1ccc(CCCN2CCC(c3ccccc3)CC2)cc1
InChIKey: NICAAVHYYGSEJF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for its binding affinity towards Dopamine receptor D2 by using [3H]domperidone as radioligand
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 279.43, ALogP 4.5, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): c1ccc(CCCCN2CCC(c3ccccc3)CC2)cc1
InChIKey: HQGDPZPNAXRCSA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for its binding affinity towards Sigma opioid receptor in guinea pig brain membranes
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 293.45, ALogP 4.89, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): c1ccc(CN2CCNCC2)cc1
InChIKey: IQXXEPZFOOTTBA-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of procaspase-3-mediated human HL60 cell death after 72 hrs by MTS/PMS assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 176.26, ALogP 1.09, HBA 2, HBD 1, PSA 15.27, QED 0.73
Compound (SMILES): COc1ccc(CCc2c(-c3ccccc3)[nH]c3ccc(CC(=O)O)cc23)cc1
InChIKey: YZLHLVJLTOPOHC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transcriptional activation of peroxisome proliferator activated receptor gamma
Measurement: EC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 385.46, ALogP 5.26, HBA 2, HBD 2, PSA 62.32, QED 0.46
Compound (SMILES): CCCc1c(OCCCOc2ccc(C(=O)NC)c(OC)c2CC2CC2)ccc2c1O[C@H](CCC(=O)O)CC2
InChIKey: YWYUQSGYKDEAMJ-QFIPXVFZSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibitory activity against leukotriene B4 receptor
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 539.67, ALogP 5.37, HBA 6, HBD 2, PSA 103.32, QED 0.29
Compound (SMILES): CCCN1CCN(c2ccccc2)CC1
InChIKey: SLEQRFMTAWGXRG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor in guinea pig brain membranes using [3H]DTG as radioligand
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 204.32, ALogP 2.22, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): COc1cc(N)[nH]c2nc(-c3ccc(F)cc3)c(-c3ccncc3)c1-2
InChIKey: ADQZGIYHFQQPRB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: DRUGMATRIX: Adenosine A1 radioligand binding (ligand: DPCPX)
Measurement: Ki = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 334.35, ALogP 3.97, HBA 4, HBD 2, PSA 76.82, QED 0.59
Compound (SMILES): COc1cc(Nc2nccc(-c3ccc(N4CCNCC4)nc3)n2)cc(OC)c1OC
InChIKey: NQXBCUWKAWQTMT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor (EGFr)
Measurement: IC50 = 1704 nM (pChEMBL 5.769999980926514)
Descriptors: MW 422.49, ALogP 2.72, HBA 9, HBD 2, PSA 93.66, QED 0.6
Compound (SMILES): c1ccc(CCCCCN2CCC(c3ccccc3)CC2)cc1
InChIKey: IOOPAUYHVADGIS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for its binding affinity towards dopamine receptor D2 by using [3H]domperidone as radioligand
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 307.48, ALogP 5.28, HBA 1, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: RQDGBNLSKUOAJD-SFTDATJTSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 518.62, ALogP 4.72, HBA 4, HBD 0, PSA 53.73, QED 0.43
Compound (SMILES): Cc1ccnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: DTKUANPECHGGBY-UNMCSNQZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 502.63, ALogP 5.48, HBA 4, HBD 0, PSA 39.68, QED 0.56
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)/C=C/P(=O)(O)O)cc1.CCCCCCCCc1ccc(CCC(N)C(O)CP(=O)(O)O)cc1
InChIKey: CPLKYWSCGUMTQY-ZICVVLIHSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 724.9
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: DYBGOWFLTWBIJD-HNRCJHGASA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: In vitro inhibition of aspartic protease plasmepsin-1 (Plm) of Plasmodium falciparum.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 596.73, ALogP 0.84, HBA 7, HBD 6, PSA 192.61, QED 0.17
Compound (SMILES): CCCn1c(=O)c2nc[nH]c2n(C)c1=O
InChIKey: UEGOAAXVUJWIHJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Affinity against adenosine A1 receptor in the brain membranes by the displacement of [3H]CPX.
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 208.22, ALogP -0.17, HBA 5, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): COc1cc(Nc2nccc(-c3ccc(NCCN)nc3)n2)cc(OC)c1OC
InChIKey: QNULKTUETCUJKC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor (EGFr)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 396.45, ALogP 2.68, HBA 9, HBD 3, PSA 116.44, QED 0.5
Compound (SMILES): CC(C)Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: GWRZAKQWUQRPDF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration was evaluated against epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 363.25, ALogP 4.12, HBA 5, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): CCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: FNBJMQJWFBTPGJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration was evaluated against epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 349.22, ALogP 3.73, HBA 5, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CP(=O)(O)CCCN
InChIKey: NHVRIDDXGZPJTJ-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 137.12, ALogP 0.24, HBA 2, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): O=C(CCCCCCS)Nc1ccccc1
InChIKey: CFKBMXXDXYFDET-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 237.37, ALogP 3.51, HBA 2, HBD 2, PSA 29.1, QED 0.55
Compound (SMILES): Cc1cc(OCC(=O)O)cc(C)c1Cc1cc(-c2ccc([N+](=O)[O-])cc2)c(O)c(C(C)C)c1
InChIKey: PBZAEAFSLYJVGD-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Half-maximum activation of human Thyroid hormone receptor alpha-1 (hTRalpha1)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 449.5, ALogP 5.76, HBA 5, HBD 2, PSA 109.9, QED 0.33
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C)N(C)Cc3ccccn3)c2=O)c1
InChIKey: ACHAWAOSLYJAMP-LJQANCHMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards cloned human Gonadotropin-releasing hormone receptor expressed in RBL cells was determined by using [125I]GnRH as radioligand
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 520.58, ALogP 4.24, HBA 7, HBD 0, PSA 69.36, QED 0.33
Compound (SMILES): O=C(NCc1ccncc1)C12CC3CC(CC(C3)C1)C2
InChIKey: GYWQBPYNAGLBSC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 270.38, ALogP 2.91, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): O=C(CCCCCCS)Nc1nc(-c2ccccc2)cs1
InChIKey: LUXAHBUKMVESIS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 by HDAC-Glo assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 320.48, ALogP 4.63, HBA 4, HBD 2, PSA 41.99, QED 0.55
Compound (SMILES): C[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1
InChIKey: UUOZAEVZNHYAIZ-IHWZXDPASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 15995.58 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.39, ALogP 3.9, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): O=C(NCc1cccnc1)C12CC3CC(CC(C3)C1)C2
InChIKey: SIOCWTZRIYXTEE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by scintillation counting
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 270.38, ALogP 2.91, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): C[C@@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1cccnc1
InChIKey: LKHIZGLEJFAWDX-QLFDAEIZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 in Human placental microsomes
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 285.39, ALogP 3.9, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): C[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1cccnc1
InChIKey: LKHIZGLEJFAWDX-IHWZXDPASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 35974.93 nM (pChEMBL 4.440000057220459)
Descriptors: MW 285.39, ALogP 3.9, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): COc1ccnc(NC2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1
InChIKey: SZUVGMCKKLJAFX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 336.4, ALogP 2.68, HBA 5, HBD 1, PSA 78.25, QED 0.93
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
InChIKey: PWTBZOIUWZOPFT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cell membrane
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 337.34, ALogP 1.72, HBA 9, HBD 3, PSA 127.39, QED 0.5
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)NCc2ccc(cc2)OCCOCCNC1=O
InChIKey: TZULDDUNYAGRDC-JFKVGHNISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: The compound was tested for inhibition of Human Cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 745.92, ALogP 3.24, HBA 9, HBD 6, PSA 176.35, QED 0.17
Compound (SMILES): O=C(CCCCCS)Nc1ccccc1
InChIKey: IFUHTURYMZWNNJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 223.34, ALogP 3.12, HBA 2, HBD 2, PSA 29.1, QED 0.56
Compound (SMILES): C[C@@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1
InChIKey: UUOZAEVZNHYAIZ-QLFDAEIZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 in Human placental microsomes
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.39, ALogP 3.9, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CC(C)(OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1
InChIKey: NESWMMSOVUUTDH-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibiton of human CYP17A1 C17, 20 lyase activity using [3H]-17alpha hydroxyprogesterone as substrate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 299.41, ALogP 4.08, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(F)(F)F)cc4)c3C#N)c2n1
InChIKey: HRMANULVIPULPC-OQLLNIDSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Displacement of [3H]bradykinin from guinea pig B2 receptor
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 593.01, ALogP 6.46, HBA 5, HBD 1, PSA 95.32, QED 0.24
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1
InChIKey: RFLHBLWLFUFFDZ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 4.19, HBA 3, HBD 3, PSA 84.22, QED 0.47
Compound (SMILES): O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1
InChIKey: KRCXZGYVOZSCSF-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 301.31, ALogP 4.1, HBA 2, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccccc3)o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: VCNRITFCECGWNQ-WZXFIOQESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of compound against HIV-1 protease in HIV-1 (Q-60C) strain
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 721.78, ALogP 3.73, HBA 9, HBD 4, PSA 140.4, QED 0.16
Compound (SMILES): CCSc1cc(=O)c2c(O)cc(O)c(C3CCN(C)CC3O)c2o1
InChIKey: MXQMYWXBECXGHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 351.42, ALogP 2.1, HBA 7, HBD 3, PSA 94.14, QED 0.73
Compound (SMILES): C[Se]CC[C@H](N)C(=O)O
InChIKey: RJFAYQIBOAGBLC-BYPYZUCNSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.11
Compound (SMILES): CCCCC/C=C\CC(O)/C=C/c1cccc(CC(O)CCCCO)n1
InChIKey: JNBOAUIJLDEICX-HOVIKNKYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 26121.6 nM (pChEMBL 4.579999923706055)
Descriptors: MW 361.53, ALogP 4.05, HBA 4, HBD 3, PSA 73.58, QED 0.35
Compound (SMILES): O=C(CCCCCCCS)Nc1ccccc1
InChIKey: VTVJPXWTXILBGK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 251.4, ALogP 3.9, HBA 2, HBD 2, PSA 29.1, QED 0.53
Compound (SMILES): Cc1cc(C)nc(Sc2cc(=O)c3c(O)cc(O)c(C4CCN(C)CC4O)c3o2)n1
InChIKey: SVSLKZGKLLNZJL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 429.5, ALogP 2.54, HBA 9, HBD 3, PSA 119.92, QED 0.54
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4)oc23)C(O)C1
InChIKey: FRPNTLUZPVREQA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 6590 nM (pChEMBL 5.179999828338623)
Descriptors: MW 399.47, ALogP 3.14, HBA 7, HBD 3, PSA 94.14, QED 0.62
Compound (SMILES): Cc1cc(OCC(=O)O)cc(C)c1Cc1cc(C#Cc2ccc([N+](=O)[O-])cc2)c(O)c(C(C)C)c1
InChIKey: IXMROOKFPWGDGF-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Half-maximum activation of human Thyroid hormone receptor alpha-1 (hTRalpha1)
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 473.53, ALogP 5.49, HBA 5, HBD 2, PSA 109.9, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: MJOXWVYKMFPFPL-FPBYMMTFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease at pH 6.4, 37 degree C
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 861.05, ALogP -1.23, HBA 12, HBD 9, PSA 287.69, QED 0.05
Compound (SMILES): CC1CCCC(C(=O)O)N1C(=O)CCS
InChIKey: UHIOKYGCFGNNCU-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 231.32, ALogP 1.16, HBA 3, HBD 2, PSA 57.61, QED 0.72
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)ccc(F)c2N3)cn1
InChIKey: GIZYIOOBBUHOBS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of human endothelial nitric oxide synthase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.37, ALogP 1.99, HBA 6, HBD 2, PSA 107.4, QED 0.78
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccncc1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccccc3)o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: LGMBHWQZEHFJOS-WZXFIOQESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of compound against HIV-1 protease in HIV-1 (Q-60C) strain
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 721.78, ALogP 3.73, HBA 9, HBD 4, PSA 140.4, QED 0.16
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(CC2=CC3C=CSC3S2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: XJPWYIFOSHVNSZ-RMERSUQASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of compound against HIV-1 protease in HIV-1 (Q-60C) strain
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 719.85, ALogP 3.1, HBA 10, HBD 4, PSA 127.26, QED 0.26
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccncc1)C[C@H](O)CN1CCN(CC2=CC3C=CSC3S2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: RCVJADBDODGTDD-RMERSUQASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of compound against HIV-1 protease in HIV-1 (Q-60C) strain
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 719.85, ALogP 3.1, HBA 10, HBD 4, PSA 127.26, QED 0.26
Compound (SMILES): CCOC(=O)N1CCC(Nc2cc(OC)ccn2)CC1
InChIKey: GCTVYNAQYNTXBH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 279.34, ALogP 2.12, HBA 5, HBD 1, PSA 63.69, QED 0.91
Compound (SMILES): O=C(O)CCCCC(=O)O
InChIKey: WNLRTRBMVRJNCN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 146.14, ALogP 0.72, HBA 2, HBD 2, PSA 74.6, QED 0.56
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: DFPCVVZATIUBJZ-USOMCTOXSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellar tissue using [125I]-ET-1 as radioligand.
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 524.66, ALogP 4.74, HBA 6, HBD 1, PSA 88.54, QED 0.43
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccncc1)C[C@H](O)CN1CCN(Cc2cc3ccccc3o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: DIVWCYHNQIMLLP-NKBKYVEPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsome Cytochrome P450 3A4
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 695.74, ALogP 3.21, HBA 9, HBD 4, PSA 140.4, QED 0.18
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(O)cc2o1
InChIKey: IVJMJRRORVMRJJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition human recombinant aldose reductase 1 by spectrophotometric analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: UYYUHWSVKOGLPA-CQJMVLFOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of the Compound was tested against HIV protease enzyme
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 582.7, ALogP 2.05, HBA 8, HBD 4, PSA 160.29, QED 0.26
Compound (SMILES): CCC(CC)N[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: DLUDMOWAEDKCDD-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of neuraminidase of influenza B
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 283.37, ALogP 0.38, HBA 4, HBD 4, PSA 104.45, QED 0.56
Compound (SMILES): CCCn1c(=O)c2c(nc3cc(OC)ccn32)n(Cc2ccccc2)c1=O
InChIKey: ZOGPOQHYQBSBBL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 364.41, ALogP 2.28, HBA 7, HBD 0, PSA 70.53, QED 0.54
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(SC(C)(C)C)oc23)C(O)C1
InChIKey: IUCLAKBWNSRBAI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 379.48, ALogP 2.87, HBA 7, HBD 3, PSA 94.14, QED 0.69
Compound (SMILES): CCCCC[C@H]1NC(=N)C[C@H]1C.Cl
InChIKey: UACZNFHCLLGRTD-VTLYIQCISA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against Neuronal nitric oxide synthase
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 168.28, ALogP 2.54, HBA 1, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): NNC(=O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: IDZNVFIKYZRBEZ-BTJKTKAUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1-receptor activity on isolated guinea pig ileum
Measurement: Kd = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 260.3, ALogP 1.02, HBA 4, HBD 3, PSA 93.03, QED 0.31
Compound (SMILES): Cn1c(N)nc(Cc2ccc3c(c2)OCO3)c1Cc1ccc2c(c1)OCO2
InChIKey: CHUHMZZQHYOKBF-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity to LTB4 receptor in human U937 cells by whole cell assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 365.39, ALogP 2.64, HBA 7, HBD 1, PSA 80.76, QED 0.77
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C(c1ccc(OCCCc2c[nH]cn2)cc1)N1CCCC1
InChIKey: LIDIDXWRVBKBCI-BTJKTKAUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1-receptor activity on isolated guinea pig ileum
Measurement: Kd = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.37, ALogP 2.66, HBA 3, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): COc1cc(OCCCc2c[nH]cn2)ccc1/C(C)=N/O.O=C(O)/C=C\C(=O)O
InChIKey: IILPHTVBNROBAS-CISZNTJMSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1-receptor activity on isolated guinea pig ileum
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 289.34, ALogP 2.63, HBA 5, HBD 2, PSA 79.73, QED 0.36
Compound (SMILES): CCCCCCOc1cc2c(cc1N(C)c1ncc(C(=O)O)cn1)C(C)(C)CCC2(C)C
InChIKey: JJUUTJCZMGZJDZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Competitive antagonist activity at human LXR-alpha/RXRA expressed in African green monkey COS7 cells assessed as reduction in bexarotene-induced receptor activation by RXRE-dependent luciferase reporter gene assay
Measurement: Kd = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 439.6, ALogP 6.25, HBA 5, HBD 1, PSA 75.55, QED 0.47
Compound (SMILES): Nc1ccnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NVUDDRWKCUAERS-PNHWDRBUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of Adenylate cyclase activity in rat fat cell membrane at adenosine A1 receptor
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 266.26, ALogP -1.37, HBA 8, HBD 4, PSA 126.65, QED 0.53
Compound (SMILES): CN1c2ccc([N+](=O)[O-])cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: SXKPGYKPQPYJER-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of LG-100268-induced transactivation
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 483.57, ALogP 6.89, HBA 5, HBD 1, PSA 96.04, QED 0.32
Compound (SMILES): C/C(=N\O)c1ccc(OCCCc2c[nH]cn2)c(C)c1.O=C(O)/C=C\C(=O)O
InChIKey: LWJWESWNOAFPJV-YIAOHYOCSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1-receptor activity on isolated guinea pig ileum
Measurement: Kd = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.34, ALogP 2.93, HBA 4, HBD 2, PSA 70.5, QED 0.37
Compound (SMILES): C/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1C
InChIKey: QMOIXXVAVNPZJY-LDADJPATSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1-receptor activity on isolated guinea pig ileum
Measurement: Kd > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 273.34, ALogP 2.93, HBA 4, HBD 2, PSA 70.5, QED 0.37
Compound (SMILES): CC(=O)SCC(C)C(=O)Nc1ccccc1
InChIKey: POOHUDYDBYYUQO-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP) from human blood serum
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 237.32, ALogP 2.54, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): Cc1nnc(C)n1N
InChIKey: MIIKMZAVLKMOFM-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 112.14, ALogP -0.39, HBA 4, HBD 1, PSA 56.73, QED 0.46
Compound (SMILES): COc1ccn2c(c1)nc1c2c(=O)[nH]c(=O)n1Cc1ccccc1
InChIKey: HXWKNPQOEBPOOC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cell membranes assessed as inhibition of 2-Cl-IB-MECA-induced [35S]GTPgammaS binding preincubated with or without for 60 mins followed by addition of 2-Cl-IB-MECA and [35S]GTPgammaS measured after 30 mins
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 322.32, ALogP 1.39, HBA 6, HBD 1, PSA 81.39, QED 0.62
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2cc3cccc(Cl)c3o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: GBGNQOSPNHQALW-CEWIDEQNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsome Cytochrome P450 2D6
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 730.18, ALogP 3.87, HBA 9, HBD 4, PSA 140.4, QED 0.17
Compound (SMILES): CC(=N)NCCSCC[C@H](N)C(=O)O
InChIKey: MOLOJNHYNHBPCW-ZETCQYMHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible nitric oxide synthase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 219.31, ALogP 0.11, HBA 4, HBD 4, PSA 99.2, QED 0.28
Compound (SMILES): CCOC(=O)N1CCC(Nc2cc(C)ccn2)CC1
InChIKey: LNRMJBWADUSJTA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Binding affinity to human iNOSox F268I V305L mutant
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 263.34, ALogP 2.42, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2cc3ccccc3o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: LLRKKARNQCFJDO-NKBKYVEPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of compound against HIV-1 protease in HIV-1 (Q-60C) strain
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 695.74, ALogP 3.21, HBA 9, HBD 4, PSA 140.4, QED 0.18
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccncc3)o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: LJMLRDFXBGZNOB-WZXFIOQESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease from PI-resistant HIV-1 (strain Q-18C)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 721.78, ALogP 3.73, HBA 9, HBD 4, PSA 140.4, QED 0.16
Compound (SMILES): c1ccc(CCCOc2ccc(-n3ccnc3)cc2)nc1
InChIKey: UGLPVHLKYTWQRV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of cytochrome P450 2D6
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 279.34, ALogP 3.28, HBA 4, HBD 0, PSA 39.94, QED 0.65
Compound (SMILES): CN(C)CCOc1ccc(-n2ccnc2)cc1
InChIKey: YXXLYPOJAQBHAQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of cytochrome P450 2D6
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 231.3, ALogP 1.81, HBA 4, HBD 0, PSA 30.29, QED 0.79
Compound (SMILES): c1cn(-c2ccc(OCCN3CCOCC3)cc2)cn1
InChIKey: PXFGMZGVHWPLCC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of cytochrome P450 2D6
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 273.34, ALogP 1.58, HBA 5, HBD 0, PSA 39.52, QED 0.83
Compound (SMILES): c1cc(CCCOc2ccc(-n3ccnc3)cc2)ccn1
InChIKey: PFAUOLMRDJNYLJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of cytochrome P450 2D6
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 279.34, ALogP 3.28, HBA 4, HBD 0, PSA 39.94, QED 0.65
Compound (SMILES): CCCCCCCCc1ccc(CC[C@@H](N)C[C@@H](O)P(=O)(O)O)cc1
InChIKey: PGLFYYYVMFEVNN-MOPGFXCFSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 371.46, ALogP 3.74, HBA 3, HBD 4, PSA 103.78, QED 0.31
Compound (SMILES): c1cncc(CCCOc2ccc(-n3ccnc3)cc2)c1
InChIKey: GCRYIIOKZWQWIH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of cytochrome P450 2D6
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 279.34, ALogP 3.28, HBA 4, HBD 0, PSA 39.94, QED 0.65
Compound (SMILES): CO/N=C(\C)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: FTBFNZJEVPWUMC-YIAOHYOCSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1-receptor activity on isolated guinea pig ileum
Measurement: Kd = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.34, ALogP 2.79, HBA 4, HBD 1, PSA 59.5, QED 0.48
Compound (SMILES): CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCCC1C(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: JCYOSRSLFRMEPO-TWTVVONZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory concentration required to inhibit human serine protease enzyme human trypsin by 50%
Measurement: IC50 = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 510.64, ALogP 0.03, HBA 7, HBD 5, PSA 178.15, QED 0.15
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)C2CS[C@H]3CC[C@H](NS(=O)(=O)Cc4ccccc4)C(=O)N23)C1O
InChIKey: XYHQRSYCQQCWPT-ZXFMADEOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory concentration required to inhibit human serine protease enzyme human trypsin by 50%
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 510.64, ALogP -0.67, HBA 7, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): CC[C@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-OAHLLOKOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity of compound to human peroxisome proliferator-activated receptor gamma was determined by competitive binding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CCCCCCCCc1ccc(CC[C@@H](N)C[C@H](O)P(=O)(O)O)cc1
InChIKey: PGLFYYYVMFEVNN-RTBURBONSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 371.46, ALogP 3.74, HBA 3, HBD 4, PSA 103.78, QED 0.31
Compound (SMILES): CCCCCCCCc1ccc(CC[C@H](N)C[C@H](O)P(=O)(O)O)cc1
InChIKey: PGLFYYYVMFEVNN-RBUKOAKNSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 371.46, ALogP 3.74, HBA 3, HBD 4, PSA 103.78, QED 0.31
Compound (SMILES): c1cnc(NCC2CCN(CC3COc4ccccc4O3)CC2)nc1
InChIKey: OLBKIOIWVFSFFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat brain using [3H]-8-OH-DPAT as radioligand
Measurement: Ki = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 340.43, ALogP 2.44, HBA 6, HBD 1, PSA 59.51, QED 0.9
Compound (SMILES): O=C(C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
InChIKey: QDCHOZJXLIIHRT-BJZITVGISA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 370.4, ALogP 1.22, HBA 5, HBD 5, PSA 118.89, QED 0.39
Compound (SMILES): Clc1cccc(N2CCN(CCc3ccccc3)CC2)c1
InChIKey: NKMGWZZAFWDLFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2 receptor in rat brain after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 300.83, ALogP 3.7, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): CC1NC(CO)(CNC(=O)[C@@H](N)CO)C(O)C(O)C1O
InChIKey: JBMBXISTZSRUKB-QKTGSRQTSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Compound was tested for inhibitory activity against alpha-Fucosidase obtained from Bovine kidney
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 293.32, ALogP -4.77, HBA 8, HBD 8, PSA 168.3, QED 0.25
Compound (SMILES): CC1C(O)C(O)C(O)C(CO)N1CC=O
InChIKey: TVTBPJSCVHDHKU-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Compound was tested for inhibitory activity against alpha-Fucosidase obtained from Bovine kidney
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 219.24, ALogP -2.67, HBA 6, HBD 4, PSA 101.23, QED 0.39
Compound (SMILES): C#CCn1c(=O)c2c(nc(-c3ccccc3)n2C)n(C)c1=O
InChIKey: ZAZXEMSNSTVIIF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat brain striatal membranes.
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 294.31, ALogP 0.73, HBA 6, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): c1ccc(N2CCN(CCCc3ccc4ccccc4c3)CC2)cc1
InChIKey: ZDMWBBFQNAAKPP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was tested for its affinity towards PCP receptor in rat brain membrane [3H]MK-801 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.48, ALogP 4.59, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): CC(O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: BSCZVQYLIWXEKA-BTJKTKAUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1-receptor activity on isolated guinea pig ileum
Measurement: Kd = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 246.31, ALogP 2.47, HBA 3, HBD 2, PSA 58.14, QED 0.77