lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@H](NC(=O)C(F)(F)F)[C@H]2S1(=O)=O
InChIKey: DCCSQIKGNBZCFZ-GMXVVIOVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration required against Human Leukocyte Elastase (HLE) for 50% reduction in rate of hydrolysis of (suc-Ala-Ala-Pro-Ala-p-NA) peptide
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 434.39, ALogP 0.52, HBA 6, HBD 1, PSA 109.85, QED 0.55
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)COc3cccc(C(=N)N)c3)cc2)CC1
InChIKey: VLODMPAGVYPFRM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 1.38, HBA 5, HBD 3, PSA 111.75, QED 0.51
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2c(=O)n1CCCCCCn1ccnc1
InChIKey: ZYKNDLHCZITTOX-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 346.82, ALogP 2.8, HBA 5, HBD 1, PSA 72.68, QED 0.67
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2c(=O)n1CCCCCn1ccnc1
InChIKey: BVUDTQWSRRBMNH-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 332.79, ALogP 2.41, HBA 5, HBD 1, PSA 72.68, QED 0.7
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2c(=O)n1CCCn1ccnc1
InChIKey: MJOKSZSSIVDGGJ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 304.74, ALogP 1.63, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): Cc1ccc2[nH]c(=O)n(CC(C)Cn3ccnc3)c(=O)c2c1
InChIKey: LCZURCJVSOGIJK-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 298.35, ALogP 1.53, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1CCN1CCNCC1.O=C(O)C(F)(F)F
InChIKey: QTWDVAUJTBBPDH-FTBISJDPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells using des-Gly10-[125I]Tyr,5 DLeu,6 NMeLeu,7 Pro9-NEt GnRH as radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 451.55, ALogP 1.73, HBA 7, HBD 2, PSA 85.29, QED 0.57
Compound (SMILES): CC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: YIFZKRGUGKLILR-NSCUHMNNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins before arachidonic acid addition by fluorescence micro plate reader method
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 178.19, ALogP 1.7, HBA 3, HBD 2, PSA 57.53, QED 0.53
Compound (SMILES): CC(CCn1c(=O)[nH]c2ccc(Cl)cc2c1=O)n1ccnc1
InChIKey: NIGSSJWGUMEOJO-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 318.76, ALogP 2.19, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): COc1ccc(CN2CCC(CCC(=O)c3ccc4c(c3)CCN4)CC2)cc1
InChIKey: YSZGSTXOLOPIQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 378.52, ALogP 4.54, HBA 4, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): COc1ccccc1CN1CCC(CCC(=O)c2ccc3c(c2)CCN3)CC1
InChIKey: WYTBKZXENKAXMI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 378.52, ALogP 4.54, HBA 4, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): Cc1cccc2c1CCc1nc(N)nc(O)c1-2
InChIKey: QRUKRIUNFOTWON-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in calf thymus
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 227.27, ALogP 1.84, HBA 4, HBD 2, PSA 72.03, QED 0.72
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1c(I)cccc1-2
InChIKey: CQGXONHEBMZKJX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 54900 nM (pChEMBL 4.260000228881836)
Descriptors: MW 339.14, ALogP 2.13, HBA 4, HBD 2, PSA 72.03, QED 0.72
Compound (SMILES): C/C=C/[C@@H]1C[C@H](OC(=O)C(C)(C)CC)[C@@H]2[C@@H](/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=C[C@H]2C1
InChIKey: WELJUFAEWJIDMN-NHGLKZNXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of microsomal rat liver HMG-CoA reductase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 444.61, ALogP 5, HBA 5, HBD 1, PSA 72.83, QED 0.46
Compound (SMILES): CC(C)CCCOc1nsnc1C1=CCCN(C)C1.O=C(O)/C=C\C(=O)O
InChIKey: KVUVVWQFGVSAKA-BTJKTKAUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 281.43, ALogP 3.07, HBA 5, HBD 0, PSA 38.25, QED 0.75
Compound (SMILES): CCCCCCCOc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: VNGHYKNCRVPJRP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 295.45, ALogP 3.61, HBA 5, HBD 0, PSA 38.25, QED 0.69
Compound (SMILES): N=C(N)c1cccc(OCC(=O)Nc2ccc(C(=O)N3CCCC3C(=O)O)cc2)c1
InChIKey: JMJFXIKBBLYVJA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.43, ALogP 1.68, HBA 5, HBD 4, PSA 145.81, QED 0.4
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2c(=O)n1CCCCn1ccnc1
InChIKey: VWAZPNBIDHNYOO-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 318.76, ALogP 2.02, HBA 5, HBD 1, PSA 72.68, QED 0.73
Compound (SMILES): Cc1ccc2[nH]c(=O)n(CCCCCn3ccnc3)c(=O)c2c1
InChIKey: DBZASBALQBLAFT-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 312.37, ALogP 2.07, HBA 5, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): CCN1CCC[C@@H]1CNC(=O)c1cccc(OC)c1OCCF
InChIKey: HIMNZPDOJYAPJQ-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition constant against dopamine receptor D2 in rat
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 324.4, ALogP 2.26, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): Cc1ccc2[nH]c(=O)n(CCCCn3ccnc3)c(=O)c2c1
InChIKey: ZYZLPJOGVNDCHW-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 298.35, ALogP 1.68, HBA 5, HBD 1, PSA 72.68, QED 0.73
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: IERHLVCPSMICTF-XVFCMESISA-N
Target: CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02734
Assay: Inhibitory activity evaluated against alpha-2,3-sialyltransferase from rat liver
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 323.2, ALogP -2.45, HBA 9, HBD 5, PSA 177.36, QED 0.37
Compound (SMILES): CCCCCN1CCc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: GDTZPIJTUNXMBK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 418.63, ALogP 6.11, HBA 3, HBD 0, PSA 23.55, QED 0.34
Compound (SMILES): CN1CCc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: VUEKQQFQMBNDTO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 362.52, ALogP 4.55, HBA 3, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc(O)nn1)c1ccc(Br)cc1F
InChIKey: AOSBVSOJGVLBCE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant Aldose reductase in streptozotocin diabetic rat
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 333.14, ALogP 1.92, HBA 5, HBD 1, PSA 80.15, QED 0.91
Compound (SMILES): O=S(=O)(c1ccc(O)nn1)c1ccc(F)cc1Cl
InChIKey: AFMMZMYEGLGTBX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant Aldose reductase in streptozotocin diabetic rat
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 288.69, ALogP 1.81, HBA 5, HBD 1, PSA 80.15, QED 0.85
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(O)CC1
InChIKey: QWUCPMIROCABIX-QEUNAIBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human renin (pH 6.0)
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 654.85, ALogP 2.44, HBA 7, HBD 7, PSA 179.91, QED 0.15
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: BKRGZLNTVJYOPW-STVCLKQXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human renin (pH 6.0)
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 640.83, ALogP 2.31, HBA 7, HBD 6, PSA 168.91, QED 0.17
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
InChIKey: BZLKEVBCMKAFEF-QCZWDIFZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human renin (pH 6.0)
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 639.84, ALogP 2.77, HBA 7, HBD 5, PSA 156.88, QED 0.19
Compound (SMILES): CCSC1=C(C(=O)OCc2ccccc2)N2C(=O)C(C(C)O)[C@H]2S1
InChIKey: XXLSGOZSZYOOLC-MBRGGSNBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human leukocyte elastase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 365.48, ALogP 2.56, HBA 6, HBD 1, PSA 66.84, QED 0.62
Compound (SMILES): Cc1ccc2[nH]c(=O)n(CCCn3ccnc3)c(=O)c2c1
InChIKey: LWUJEWAWWITPBE-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 284.32, ALogP 1.29, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): Cc1ccc(-n2nc(-c3ccc(NS(=O)(=O)c4cccc(N)c4)cc3)cc2N)cc1
InChIKey: KWCHGZMAUJVZOW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 in HEK 293 cell line, using [125I]PYY as radioligand
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 419.51, ALogP 3.81, HBA 6, HBD 3, PSA 116.03, QED 0.43
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@H](COC(=O)NCc3ccccc3)[C@H]2S1(=O)=O
InChIKey: SOUYIXOVMBRBJT-IRFCIJBXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration required against Human Leukocyte Elastase (HLE) for 50% reduction in rate of hydrolysis of (suc-Ala-Ala-Pro-Ala-p-NA) peptide
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 486.55, ALogP 2.02, HBA 7, HBD 1, PSA 119.08, QED 0.47
Compound (SMILES): c1ccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCC4)c3c(nc2c1)CCC3
InChIKey: KBQNIGWBLLTLRQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 478.68, ALogP 7.63, HBA 4, HBD 2, PSA 49.84, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(-c3cc(N)n(-c4cccc(C)c4)n3)cc2)cc1
InChIKey: GDQBWTIZBKXGCR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 in HEK 293 cell line, using [125I]PYY as radioligand
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 434.52, ALogP 4.24, HBA 6, HBD 2, PSA 99.24, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(-c3cc(N)n(-c4cccc(N(C)C)c4)n3)cc2)cc1
InChIKey: IUMCSZISIJSKMT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 in HEK 293 cell line, using [125I]PYY as radioligand
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 463.56, ALogP 4, HBA 7, HBD 2, PSA 102.48, QED 0.43
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NC(Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC(c1ccccc1)c1cc2ccccc2[nH]1
InChIKey: JOKQULWPZKSZPG-QLZPAEPHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 786.93, ALogP 5.93, HBA 6, HBD 6, PSA 179.3, QED 0.07
Compound (SMILES): CC(=O)/C=C/c1ccccc1O
InChIKey: OIKUPYQBJLSNAS-VOTSOKGWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 162.19, ALogP 1.99, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): CN1CCC[C@H]1COc1ccc2c(c1)OC(=O)S2(=O)=O
InChIKey: DZOVETJZNPPNQR-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 297.33, ALogP 1.45, HBA 6, HBD 0, PSA 72.91, QED 0.79
Compound (SMILES): CN1CCC[C@H]1COc1ccc2c(c1)OCO2
InChIKey: GITYROLVTAAXPB-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 235.28, ALogP 1.89, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): CN1CCC[C@H]1COc1ccc(Cl)c(Cl)c1
InChIKey: PPLDPAZWUQWIIT-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 260.16, ALogP 3.47, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Cn1ccc2ccc3c4[nH]c5c(CCN6CCCCC6)cccc5c4c4c(c3c21)C(=O)NC4=O
InChIKey: GPNZOTCLQNMQIC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 450.54, ALogP 4.88, HBA 4, HBD 2, PSA 70.13, QED 0.39
Compound (SMILES): CC(C)C1C(=O)N2C(C(=O)OCc3ccccc3)=C(Cc3ccccc3)S[C@H]12
InChIKey: KVCHDIXLACHWHX-AVKWCDSFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human leukocyte elastase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 393.51, ALogP 4.37, HBA 4, HBD 0, PSA 46.61, QED 0.54
Compound (SMILES): Cc1ccc(-n2nc(-c3ccc(NS(=O)(=O)c4ccccc4N)cc3)cc2N)cc1
InChIKey: NKUDPFGFVOJSFH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 in HEK 293 cell line, using [125I]PYY as radioligand
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 419.51, ALogP 3.81, HBA 6, HBD 3, PSA 116.03, QED 0.43
Compound (SMILES): CCCCCCCCSc1nc(Cc2cn(Cc3ccc(C(=O)NCC4CC4)cc3)cn2)c[nH]1
InChIKey: MPOMZNLPJFZKFW-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: In vitro inhibitory activity against human cytomegalovirus (hCMV) protease in the presence of zinc
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 479.69, ALogP 5.84, HBA 5, HBD 2, PSA 75.6, QED 0.21
Compound (SMILES): Cc1ccc(-n2nc(-c3ccc(NS(=O)(=O)c4ccccc4[N+](=O)[O-])cc3)cc2N)cc1
InChIKey: JZKRZAQZWNLPQY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 in HEK 293 cell line, using [125I]PYY as radioligand
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 449.49, ALogP 4.14, HBA 7, HBD 2, PSA 133.15, QED 0.34
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](COC(=O)NCc3ccccc3)[C@H]2S1(=O)=O
InChIKey: SOUYIXOVMBRBJT-SVFBPWRDSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration required against Human Leukocyte Elastase (HLE) for 50% reduction in rate of hydrolysis of (suc-Ala-Ala-Pro-Ala-p-NA) peptide
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 486.55, ALogP 2.02, HBA 7, HBD 1, PSA 119.08, QED 0.47
Compound (SMILES): O=c1[nH]c2c(C(F)(F)F)cccc2c(=O)n1CCCCCn1ccnc1
InChIKey: VPSPPYOHUVONNE-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 366.34, ALogP 2.78, HBA 5, HBD 1, PSA 72.68, QED 0.68
Compound (SMILES): CC(Cn1ccnc1)Cn1c(=O)[nH]c2ccc(Cl)cc2c1=O
InChIKey: WFMJPBMIEFPMEF-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 318.76, ALogP 1.88, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): c1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCC4)c3c(nc2c1)CCC3
InChIKey: CJYZVXNYXSEUCW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Concentration that causes 50% inhibition of Acetylcholinesterase (AChE) using rat cortex homogenate and ethopropazine
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 464.66, ALogP 7.23, HBA 4, HBD 2, PSA 49.84, QED 0.24
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3ccc4ccccc4c3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: XUVNVRTUPCWABM-YQAAHHDASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease was evaluated
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 692.92, ALogP 4.15, HBA 8, HBD 3, PSA 128.28, QED 0.27
Compound (SMILES): Cc1cc(C)cc(CN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@H](C(=O)NC(C)(C)C)C2)c1
InChIKey: PEURDYRTFJFAOA-WWPLQOFTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease was evaluated
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 670.92, ALogP 3.61, HBA 8, HBD 3, PSA 128.28, QED 0.33
Compound (SMILES): COc1c(I)cc(CC2NCCc3nc(N)sc32)cc1I
InChIKey: OIXLSYRKUYDFOB-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Inhibitory activity against human beta-3 adrenergic receptor (AR)
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 527.17, ALogP 3.37, HBA 5, HBD 2, PSA 60.17, QED 0.6
Compound (SMILES): CN1CCC[C@H]1COc1cc(F)cc(F)c1
InChIKey: RWDRKNXFPKPXKG-NSHDSACASA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 227.25, ALogP 2.44, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCOCC1
InChIKey: JLXIREFYHQBCCG-STVCLKQXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human renin (pH 6.0)
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 641.81, ALogP 2.74, HBA 8, HBD 5, PSA 166.11, QED 0.2
Compound (SMILES): CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCCC1
InChIKey: ONLSYSOUHYDKMJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Tested for its binding affinity towards sigma-1 site in rat brain using E3H1-(+)-SKF 10047 as radioligand in rat brain
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 347.5, ALogP 3.79, HBA 4, HBD 0, PSA 38.77, QED 0.48
Compound (SMILES): O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCCC1
InChIKey: RQHKZUBCUZVZEF-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of binding to PCP receptor obtained from tissue homogenate preparation of fresh whole rat brain minus cerebellum
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 317.43, ALogP 2.76, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(-c3cc(N)n(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)cc2)cc1
InChIKey: HPZYEBZKBSAFGC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 in HEK 293 cell line, using [125I]PYY as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 556.49, ALogP 5.97, HBA 6, HBD 2, PSA 99.24, QED 0.29
Compound (SMILES): O=C(O)c1cc(/C=C/c2ccc(/C=C/c3ccc(O)c(C(=O)O)c3)c(Br)c2)ccc1O
InChIKey: ZVECSLHUCRIBDY-WMWQKROPSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibitory activity against binding of [125I]IMSB to amyloid beta in brain
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 481.3, ALogP 5.6, HBA 4, HBD 4, PSA 115.06, QED 0.34
Compound (SMILES): O=C(O)c1cc(/C=C\c2ccc(/C=C/c3ccc(O)c(C(=O)O)c3)cc2Br)ccc1O
InChIKey: ZVECSLHUCRIBDY-YDCWOTKKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibitory activity against binding of [125I]IMSB to amyloid beta in brain
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 481.3, ALogP 5.6, HBA 4, HBD 4, PSA 115.06, QED 0.34
Compound (SMILES): CCC1C(=O)N2C(C(=O)OCc3ccccc3)=C(c3ccccc3)S[C@H]12
InChIKey: YZJZTHCPJNTLDY-OTOKDRCRSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human leukocyte elastase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 365.45, ALogP 4.04, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): CCCCCCCCSc1nc(Cc2cn(Cc3ccc(C(=O)OC)cc3)cn2)c[nH]1
InChIKey: WXOCADJWSDVPTI-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: In vitro inhibitory activity against human cytomegalovirus (hCMV) protease in the presence of zinc
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 440.61, ALogP 5.48, HBA 6, HBD 1, PSA 72.8, QED 0.22
Compound (SMILES): Cc1ccc(-n2nc(-c3ccc(NS(=O)(=O)c4cccc(N(C)C)c4)cc3)cc2N)cc1
InChIKey: WOUPQTPGQMTJIA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 in HEK 293 cell line, using [125I]PYY as radioligand
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 447.56, ALogP 4.3, HBA 6, HBD 2, PSA 93.25, QED 0.46
Compound (SMILES): CC(Cn1ccnc1)Cn1c(=O)[nH]c2c(C(F)(F)F)cccc2c1=O
InChIKey: MOSWNOVGQALAHL-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 352.32, ALogP 2.24, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccccc2O)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
InChIKey: NEERRBMRXPJUQB-KJNQLLBQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease was evaluated
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 568.72, ALogP 2.28, HBA 8, HBD 4, PSA 123.6, QED 0.34
Compound (SMILES): O=c1[nH]c2c(C(F)(F)F)cccc2c(=O)n1CCCCn1ccnc1
InChIKey: NUIOGTDXUVEXQG-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 352.32, ALogP 2.39, HBA 5, HBD 1, PSA 72.68, QED 0.72
Compound (SMILES): c1ccc2c(NCCCCCCNc3c4c(nc5ccccc35)CCCCC4)c3c(nc2c1)CCCCC3
InChIKey: SDPGWLDAXDUDLE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Concentration that causes 50% inhibition of Acetylcholinesterase (AChE) using rat cortex homogenate and ethopropazine
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 506.74, ALogP 8.41, HBA 4, HBD 2, PSA 49.84, QED 0.18
Compound (SMILES): CCCCCCCCc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: ZKCQNJPGVRIXDI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against Muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]oxotremorine-M (Oxo-M) as radioligand.
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 293.48, ALogP 4.16, HBA 4, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@H](OC(=O)COc3ccccc3)[C@H]2S1(=O)=O
InChIKey: NFXOUSSZIAUNIC-IRFCIJBXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration required against Human Leukocyte Elastase (HLE) for 50% reduction in rate of hydrolysis of (suc-Ala-Ala-Pro-Ala-p-NA) peptide
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 473.5, ALogP 1.46, HBA 8, HBD 0, PSA 116.28, QED 0.44
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OCC3NCCc4cc(O)c(O)cc43)cc2)cc1
InChIKey: RXIPBLIBGPJHJF-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Compound was evaluated for its inhibitory activity against human beta-3 adrenergic receptor (AR) at a concentration of 100 nM
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 568.7, ALogP 4.87, HBA 7, HBD 6, PSA 149.02, QED 0.13
Compound (SMILES): c1ccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCCCC4)c3c(nc2c1)CCCCC3
InChIKey: ZCQVAGLFOBYHQJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Concentration that causes 50% inhibition of Acetylcholinesterase (AChE) using rat cortex homogenate and ethopropazine
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 534.79, ALogP 9.19, HBA 4, HBD 2, PSA 49.84, QED 0.15
Compound (SMILES): Cc1ccc(-n2nc(-c3ccc(NS(=O)(=O)c4ccc(N(C)C)cc4)cc3)cc2N)cc1
InChIKey: JFBFUYOBEDNFGP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 in HEK 293 cell line, using [125I]PYY as radioligand
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 447.56, ALogP 4.3, HBA 6, HBD 2, PSA 93.25, QED 0.46
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)n1CCCCCCn1ccnc1
InChIKey: PJSKYCIPBKCHBI-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 312.37, ALogP 2.15, HBA 5, HBD 1, PSA 72.68, QED 0.68
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)n1CCCCCn1ccnc1
InChIKey: ZKGMSISDQDPABX-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 298.35, ALogP 1.76, HBA 5, HBD 1, PSA 72.68, QED 0.7
Compound (SMILES): Cc1ccc(NCCN(C)C)c2c(=O)c3cc(O)ccc3sc12
InChIKey: IJIQUDQBKAXAML-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  21680 nM (pChEMBL 4.664000034332275)
Descriptors: MW 328.44, ALogP 3.4, HBA 5, HBD 2, PSA 52.57, QED 0.72
Compound (SMILES): CCN(CC)CCNc1ccc(C)c2sc3ccc(O)cc3c(=O)c12
InChIKey: FOKHGBOYBLIJFC-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  21770 nM (pChEMBL 4.6620001792907715)
Descriptors: MW 356.49, ALogP 4.18, HBA 5, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)O
InChIKey: FCXAWKCVXNUVKB-DSLKAZBPSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 712.8, ALogP -0.65, HBA 9, HBD 8, PSA 277.71, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C
InChIKey: ZBFYZTUGGPDVKZ-CJGGUISQSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 682.73, ALogP -1.68, HBA 9, HBD 8, PSA 277.71, QED 0.08
Compound (SMILES): CCCCCCOc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: ZJOUESNWCLASJP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 281.42, ALogP 3.22, HBA 5, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): CCCCCCCCOc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: SHZGEKXDAVOJTF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 309.48, ALogP 4, HBA 5, HBD 0, PSA 38.25, QED 0.65
Compound (SMILES): CCCCCc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: XEFJKAOGCNMJOQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against Muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]oxotremorine-M (Oxo-M) as radioligand.
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 251.4, ALogP 2.99, HBA 4, HBD 0, PSA 29.02, QED 0.75
Compound (SMILES): CCCCCCCCSc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: CIGHXNHKAYSXSY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against Muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]oxotremorine-M (Oxo-M) as radioligand.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 325.55, ALogP 4.71, HBA 5, HBD 0, PSA 29.02, QED 0.49
Compound (SMILES): c1cnc2nc3c(c(NCCCCCCCNc4c5c(nc6ncccc46)CCCC5)c2c1)CCCC3
InChIKey: CFMNRJWKHXEFOQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 494.69, ALogP 6.81, HBA 6, HBD 2, PSA 75.62, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(-c3cc(N)n(-c4cccc5ccccc45)n3)cc2)cc1
InChIKey: YWNGEGMHYFXUPC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 in HEK 293 cell line, using [125I]PYY as radioligand
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 470.55, ALogP 5.08, HBA 6, HBD 2, PSA 99.24, QED 0.36
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1CCO.O=C(O)C(F)(F)F
InChIKey: DVGBCOIDBYAJHM-FERBBOLQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells using des-Gly10-[125I]Tyr,5 DLeu,6 NMeLeu,7 Pro9-NEt GnRH as radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.42, ALogP 1.82, HBA 6, HBD 2, PSA 90.25, QED 0.68
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccncc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
InChIKey: JYZWNXVNASIREH-YIPNQBBMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease was evaluated
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 553.7, ALogP 1.97, HBA 8, HBD 3, PSA 116.26, QED 0.41
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
InChIKey: UOEBAAHINGCOAA-YIPNQBBMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease was evaluated
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 553.7, ALogP 1.97, HBA 8, HBD 3, PSA 116.26, QED 0.41
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccccn2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
InChIKey: CKPBNGMAGUWCRC-YIPNQBBMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease was evaluated
Measurement: IC50 = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 553.7, ALogP 1.97, HBA 8, HBD 3, PSA 116.26, QED 0.41
Compound (SMILES): CCCCCCOc1nonc1C1=CCCN(C)C1
InChIKey: RPGXBVOTYIZDNY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 265.36, ALogP 2.75, HBA 5, HBD 0, PSA 51.39, QED 0.71
Compound (SMILES): Cc1ccc(N)c(C(=O)NCCC(C)n2ccnc2)c1
InChIKey: RGTMSTOXKOBHBO-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 272.35, ALogP 2.15, HBA 4, HBD 2, PSA 72.94, QED 0.82
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@H](OC(=O)Cc3ccccc3)[C@H]2S1(=O)=O
InChIKey: FTWJPIZYCRBKSB-IRFCIJBXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration required against Human Leukocyte Elastase (HLE) for 50% reduction in rate of hydrolysis of (suc-Ala-Ala-Pro-Ala-p-NA) peptide
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 457.5, ALogP 1.63, HBA 7, HBD 0, PSA 107.05, QED 0.48
Compound (SMILES): CC(=O)O[C@H]1C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S(=O)(=O)[C@H]12
InChIKey: YWVHCFCSWVKCPT-KCQAQPDRSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration required against Human Leukocyte Elastase (HLE) for 50% reduction in rate of hydrolysis of (suc-Ala-Ala-Pro-Ala-p-NA) peptide
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 381.41, ALogP 0.41, HBA 7, HBD 0, PSA 107.05, QED 0.55
Compound (SMILES): c1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCCC4)c3c(nc2c1)CCCCC3
InChIKey: SQIANBUOIQPBJW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Concentration that causes 50% inhibition of Acetylcholinesterase (AChE) using rat cortex homogenate and ethopropazine
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 520.77, ALogP 8.8, HBA 4, HBD 2, PSA 49.84, QED 0.16
Compound (SMILES): CN(CC(=O)O)C(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)C(F)(F)F)[C@H]2S(=O)(=O)C1(C)C
InChIKey: BPMCOALHZUTAJK-MATHAZKKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Tested in vitro for its inhibitory effect against Elastase using Suc-Ala--Ala-Pro-Ala-pNA as substrate
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 415.35, ALogP -1.68, HBA 6, HBD 2, PSA 141.16, QED 0.52
Compound (SMILES): CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(O)nc(N)nc21
InChIKey: OVYNGSFVYRPRCG-KQYNXXCUSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV NS5B-mediated RNA synthesis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 297.27, ALogP -1.62, HBA 10, HBD 4, PSA 148.77, QED 0.52
Compound (SMILES): CCN(CC)CCOCCOC(=O)C(C)c1ccccc1
InChIKey: RFIBKIAEGAGNPH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Tested for its binding affinity towards sigma-1 site in rat brain using E3H1-(+)-SKF 10047 as radioligand in rat brain
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 293.41, ALogP 2.69, HBA 4, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CC1
InChIKey: JEGFGHFALZOCIB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Tested for its binding affinity towards sigma-1 site in rat brain using E3H1-(+)-SKF 10047 as radioligand in rat brain
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 305.42, ALogP 2.62, HBA 4, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): Cc1[nH]c2ncnc(Nc3ccc(F)cc3)c2c1C
InChIKey: NIIYCBINHXIENT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 256.28, ALogP 3.46, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): Cc1cc2nc(N)nc(O)c2c2cc(Cl)ccc12
InChIKey: NDZXLRIRKARKDS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 259.7, ALogP 3.03, HBA 4, HBD 2, PSA 72.03, QED 0.61
Compound (SMILES): CO[C@H]1C(=O)N2[C@@H](C(=O)N(C)CC(=O)O)C(C)(C)S(=O)(=O)[C@H]12
InChIKey: BHULUQBMRBREGI-DKCNOQQISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Tested in vitro for its inhibitory effect against Elastase using Suc-Ala--Ala-Pro-Ala-pNA as substrate
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 334.35, ALogP -1.71, HBA 6, HBD 1, PSA 121.29, QED 0.61
Compound (SMILES): Nc1nc(O)c2c(ccc3ccc(Cl)cc32)n1
InChIKey: PLRVFYBEWPHSDO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 245.67, ALogP 2.72, HBA 4, HBD 2, PSA 72.03, QED 0.6
Compound (SMILES): CCc1ccc2ccc3nc(N)nc(O)c3c2c1
InChIKey: CXATXNKZINHFEL-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 239.28, ALogP 2.63, HBA 4, HBD 2, PSA 72.03, QED 0.64
Compound (SMILES): Cc1ccccc1-c1ccc2c(C)cc(Oc3ccc(C(=N)N)cc3)nc2c1
InChIKey: OWDGVMVOOYZAGC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin in human plasma
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 367.45, ALogP 5.6, HBA 3, HBD 2, PSA 71.99, QED 0.36
Compound (SMILES): COCc1cc2nc(N)nc(O)c2c2ccccc12
InChIKey: OSVPVMWWUHZUBK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 255.28, ALogP 2.22, HBA 5, HBD 2, PSA 81.26, QED 0.69
Compound (SMILES): Cc1cc(Sc2ccc(C(=N)N)cc2)nc2cc(Br)ccc12
InChIKey: CBMLEZOUDQKSIJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin in human plasma
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 372.29, ALogP 4.74, HBA 3, HBD 2, PSA 62.76, QED 0.52
Compound (SMILES): Fc1cccc(SC[C@@H]2CCCN2)c1
InChIKey: WMVPUHYIOVSRAW-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 5406 nM (pChEMBL 5.269999980926514)
Descriptors: MW 211.31, ALogP 2.67, HBA 2, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): CN1CC[C@H]1COc1cccc(F)c1
InChIKey: LJLICPRGLVSJCF-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 195.24, ALogP 1.91, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): O=C(NNc1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIKey: MEGFWOULWCPKJU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.3, ALogP 2.49, HBA 3, HBD 3, PSA 73.99, QED 0.39
Compound (SMILES): CCN(CC)CCOCCOCC1(c2ccccc2)CCCC1
InChIKey: SRADGLKKIKVDBB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Tested for its binding affinity towards sigma-1 site in rat brain using E3H1-(+)-SKF 10047 as radioligand in rat brain
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 319.49, ALogP 3.87, HBA 3, HBD 0, PSA 21.7, QED 0.58
Compound (SMILES): CCCCCSc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: HOOKMYINPDKWLD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against M1 receptor from rat hippocampus, using [3H]oxotremorine-M (Oxo-M) as radioligand.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 283.47, ALogP 3.54, HBA 5, HBD 0, PSA 29.02, QED 0.59
Compound (SMILES): CCCc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: NZALQJREOWNARH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against Muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]oxotremorine-M (Oxo-M) as radioligand.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 223.34, ALogP 2.21, HBA 4, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): Nc1nc(O)c2c(ccc3cc(Cl)c(Cl)cc32)n1
InChIKey: ZUTQVTRUOBZVPW-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 280.11, ALogP 3.38, HBA 4, HBD 2, PSA 72.03, QED 0.62
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1c(F)cccc1-2
InChIKey: WDRYQUPBVPHOOT-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 83600 nM (pChEMBL 4.079999923706055)
Descriptors: MW 231.23, ALogP 1.67, HBA 4, HBD 2, PSA 72.03, QED 0.72
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1ccc(Br)cc1-2
InChIKey: JJPNUYHDMXFJIO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in calf thymus
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 292.14, ALogP 2.29, HBA 4, HBD 2, PSA 72.03, QED 0.78
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1ccccc1-2
InChIKey: VXKOVZZJDGUSEF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 213.24, ALogP 1.53, HBA 4, HBD 2, PSA 72.03, QED 0.7
Compound (SMILES): c1ccc2c(c1)CCCC21CCNC1
InChIKey: QAQOIXBLPQERTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]ketanserin
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 187.29, ALogP 2.25, HBA 1, HBD 1, PSA 12.03, QED 0.66