lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C(=O)N(Cc2ccc(O)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: KYJSQQPQAAKFQY-IBGZPJMESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase 8 using Ac-IETD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 492.55, ALogP 3.35, HBA 6, HBD 1, PSA 104.22, QED 0.51
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: BLQICVVKCWCIMT-FQEVSTJZSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 494.54, ALogP 3.79, HBA 5, HBD 0, PSA 83.99, QED 0.47
Compound (SMILES): N[C@@H](Cn1cc(I)c(=O)n(Cc2ccc(C(=O)O)cc2)c1=O)C(=O)O
InChIKey: JHSYCOCOIYSZGI-NSHDSACASA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.2, ALogP -0.23, HBA 7, HBD 3, PSA 144.62, QED 0.51
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(Cc2ccccc2C(=O)O)c1=O)C(=O)O
InChIKey: UUIYULWYHDSXHL-NSHDSACASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.3, ALogP -0.83, HBA 7, HBD 3, PSA 144.62, QED 0.63
Compound (SMILES): NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIKey: LKCWBDHBTVXHDL-RMDFUYIESA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): Cc1noc(/C(=C/c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: YYGZHVJDHMMABU-OGLMXYFKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 587.72, ALogP 5.87, HBA 8, HBD 0, PSA 120.09, QED 0.22
Compound (SMILES): CN(C)CCc1cn(C)c2cccc(O)c12
InChIKey: MZZRFEIDRWKTKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Modulation of human 5HT2B expressed in HEK293T cells co-transfected with Galphaq-RLuc8, Ggamma1-GFP2 and Gbeta1 assessed as dissociation of Galphaq from Ggamma1 preincubated for 1 hr followed by addition of coelenterazine 400a substrate and measured after 15 mins by BRET assay
Measurement: IC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 218.3, ALogP 1.99, HBA 3, HBD 1, PSA 28.4, QED 0.85
Compound (SMILES): CN(C)CCc1c[nH]c2cccc(F)c12
InChIKey: ISJZKVWGUWBUFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: Table 2: i. Prepare the assay buffer following the table below;Reagent ConcentrationTris 50 mMCaCl2  4 mMBSA 0.1% (w/v)Adjust pH to 7.4 followed by 0.2 μM sterile filtrationii. Preparation of 8 doses of reference and test compounds starting from 10 mM stock solution as requested by 5-fold serial dilutions with 100%;iii. Prepare (v/v) DMSO: a. Add 50 μl/well of 0.5% (v/v) PEI to UniFilter-96 GF/B plates. Seal the plates and incubate at 4° C. for 3 hrs; b. After incubation, wash the plates 3 times with ice-cold wash buffer (50 mM Tris, pH7.4);iv. Preparation of assay plates: a. Dilute cell membrane with assay buffer and add 330 μl/well to 96 round deep well plates to reach a concentration of 20 μg/well; b. Prepare 8 concentrations of reference or exemplary compounds of the application and add 110 μl/well to 96 round deep well plates; c. Dilute [3H]-ketanserin with assay buffer to 5 nM (5× final concentration) and add 110 μl/well to 96 round deep well plates.v. Centrifuge the plate at 1000 rpm for 30 secs and then agitate at 600 rpm, R.T. for 5 min.vi. Seal the plates and incubate the plate at 27° C. for 90 min.vii. Stop the incubation by vacuum filtration onto GF/B filter plates followed by 4 times washing with ice-cold wash buffer (50 mM Tris, pH7.4).viii. Dry the plates at 37° C. for 45 min.ix. Seal the filter plates and add 40 μl/well of scintillation cocktail.x. Read the plate by using a Microbeta2 microplate counter.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 206.26, ALogP 2.41, HBA 1, HBD 1, PSA 19.03, QED 0.82
Compound (SMILES): O=C1c2ccccc2-c2n[nH]c3cccc1c23
InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2-alpha2 using ATF2 peptide as substrate incubated for 40 mins in presence of gamma-33-P-ATP by scintillation counting method
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 220.23, ALogP 2.77, HBA 2, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1
InChIKey: ZZFIFEVVRSMBSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 455.6, ALogP 4.6, HBA 4, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2[nH]1
InChIKey: XRZTZWCPHAJWJQ-OZXSUGGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor assessed as inhibition of electrically-stimulated Hartley guinea pig contraction
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 497.6, ALogP 3.03, HBA 5, HBD 4, PSA 124.34, QED 0.33
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 expressed in Escherichia coli cells using acetylated Lys side chain amino acids 379-382 (Arg-His-Lys-Lys(Ac)) p53 conjugated with aminomethylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: OJZXUFDBDMQATJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor D3.32E mutant expressed in HEK293 cells after 60 mins
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 443.59, ALogP 4.69, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ZXPDGTGMZKIESV-WRJDECPYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 406.87, ALogP 0.86, HBA 8, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(Nc3cccc(F)c3)c1C2
InChIKey: ZDNURMVOKAERHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against CDK4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.34, ALogP 3.88, HBA 4, HBD 2, PSA 59.17, QED 0.6
Compound (SMILES): CCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: HXBKPYIEQLLNBK-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Activity at RARalpha expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 310.44, ALogP 5.95, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): CC(C)Cn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21
InChIKey: MLWAJOFPYWTUTE-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 415.47, ALogP 2.26, HBA 6, HBD 3, PSA 131.49, QED 0.59
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCCN4C5CCC4[C@@H](C(=O)OC)[C@@H](c4ccc(Cl)c(Cl)c4)C5)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: WYURUVQXJTWRLS-QEJKBDCMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in Sprague-Dawley rat brainstem incubated for 60 mins by radioligand binding assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1011.1
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human 5HT1A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.92, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1O
InChIKey: MWWUYGQSKNGHMI-BQYQJAHWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 288.33, ALogP 2.51, HBA 4, HBD 3, PSA 74.5, QED 0.46
Compound (SMILES): CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
InChIKey: LLCRBOWRJOUJAE-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 411.55, ALogP 2.29, HBA 5, HBD 2, PSA 88.47, QED 0.67
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCOCC4)n3)cc2)CCCCC1
InChIKey: TYJLGELUBBAGKK-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 453.57, ALogP 2.72, HBA 7, HBD 2, PSA 107.35, QED 0.65
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(N3CCOCC3)cc2)CCCCC1
InChIKey: VPDSKJMUTGIXQJ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 370.45, ALogP 1.6, HBA 5, HBD 2, PSA 94.46, QED 0.77
Compound (SMILES): CC(NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: UXJFDYIHRJGPFS-WPWMEQJKSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.47, ALogP 5.79, HBA 3, HBD 2, PSA 61.69, QED 0.42
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: BLQICVVKCWCIMT-FQEVSTJZSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 494.54, ALogP 3.79, HBA 5, HBD 0, PSA 83.99, QED 0.47
Compound (SMILES): N[C@@H](Cn1cc(I)c(=O)n(Cc2ccc(C(=O)O)cc2)c1=O)C(=O)O
InChIKey: JHSYCOCOIYSZGI-NSHDSACASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 459.2, ALogP -0.23, HBA 7, HBD 3, PSA 144.62, QED 0.51
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(Cc2ccccc2C(=O)O)c1=O)C(=O)O
InChIKey: UUIYULWYHDSXHL-NSHDSACASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.3, ALogP -0.83, HBA 7, HBD 3, PSA 144.62, QED 0.63
Compound (SMILES): NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIKey: LKCWBDHBTVXHDL-RMDFUYIESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): Cc1noc(/C(=C/c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: YYGZHVJDHMMABU-OGLMXYFKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 587.72, ALogP 5.87, HBA 8, HBD 0, PSA 120.09, QED 0.22
Compound (SMILES): CN(C)CCc1cn(C)c2cccc(O)c12
InChIKey: MZZRFEIDRWKTKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Modulation of human 5HT2C expressed in HEK293T cells co-transfected with Galphaq-RLuc8, Ggamma1-GFP2 and Gbeta1 assessed as dissociation of Galphaq from Ggamma1 preincubated for 1 hr followed by addition of coelenterazine 400a substrate and measured after 15 mins by BRET assay
Measurement: IC50 = 9.51 nM (pChEMBL 8.020000457763672)
Descriptors: MW 218.3, ALogP 1.99, HBA 3, HBD 1, PSA 28.4, QED 0.85
Compound (SMILES): O=C1c2ccccc2-c2n[nH]c3cccc1c23
InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) by Eurofins kinase profiling assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 220.23, ALogP 2.77, HBA 2, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2[nH]1
InChIKey: XRZTZWCPHAJWJQ-OZXSUGGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deference
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 497.6, ALogP 3.03, HBA 5, HBD 4, PSA 124.34, QED 0.33
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 expressed in Escherichia coli cells using acetylated Lys side chain amino acids 379-382 (Arg-His-Lys-Lys(Ac)) p53 conjugated with aminomethylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: OJZXUFDBDMQATJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor V2.61F mutant expressed in HEK293 cells after 60 mins
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 443.59, ALogP 4.69, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(Nc3cccc(F)c3)c1C2
InChIKey: ZDNURMVOKAERHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibitory activity against CDK7
Measurement: IC50 = 56700 nM (pChEMBL 4.25)
Descriptors: MW 325.34, ALogP 3.88, HBA 4, HBD 2, PSA 59.17, QED 0.6
Compound (SMILES): CC(C)Cn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21
InChIKey: MLWAJOFPYWTUTE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.47, ALogP 2.26, HBA 6, HBD 3, PSA 131.49, QED 0.59
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of human 5HT1B receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.92, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1O
InChIKey: MWWUYGQSKNGHMI-BQYQJAHWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.33, ALogP 2.51, HBA 4, HBD 3, PSA 74.5, QED 0.46
Compound (SMILES): CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
InChIKey: LLCRBOWRJOUJAE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.55, ALogP 2.29, HBA 5, HBD 2, PSA 88.47, QED 0.67
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCOCC4)n3)cc2)CCCCC1
InChIKey: TYJLGELUBBAGKK-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 453.57, ALogP 2.72, HBA 7, HBD 2, PSA 107.35, QED 0.65
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(N3CCOCC3)cc2)CCCCC1
InChIKey: VPDSKJMUTGIXQJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 370.45, ALogP 1.6, HBA 5, HBD 2, PSA 94.46, QED 0.77
Compound (SMILES): CC(NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: UXJFDYIHRJGPFS-WPWMEQJKSA-N
Target: NAD-dependent histone deacetylase SIR2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P06700
Assay: Inhibition of recombinant yeast Sir2p using acetylated HeLa histones as substrate measured after 2 hrs in presence of NAD by scintillation counting method
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 394.47, ALogP 5.79, HBA 3, HBD 2, PSA 61.69, QED 0.42
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(Cc2ccccc2C(=O)O)c1=O)C(=O)O
InChIKey: UUIYULWYHDSXHL-NSHDSACASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.3, ALogP -0.83, HBA 7, HBD 3, PSA 144.62, QED 0.63
Compound (SMILES): NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIKey: LKCWBDHBTVXHDL-RMDFUYIESA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): Cc1noc(/C(=C/c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: YYGZHVJDHMMABU-OGLMXYFKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Competitive inhibition of CYP2C9
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 587.72, ALogP 5.87, HBA 8, HBD 0, PSA 120.09, QED 0.22
Compound (SMILES): O=C1c2ccccc2-c2n[nH]c3cccc1c23
InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of recombinant ACK1 (unknown origin)
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 220.23, ALogP 2.77, HBA 2, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2[nH]1
InChIKey: XRZTZWCPHAJWJQ-OZXSUGGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig small intestine
Measurement: IC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 497.6, ALogP 3.03, HBA 5, HBD 4, PSA 124.34, QED 0.33
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of SIRT1 by high throughput screening assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: OJZXUFDBDMQATJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor S5.42A mutant expressed in HEK293 cells after 60 mins
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 443.59, ALogP 4.69, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(Nc3cccc(F)c3)c1C2
InChIKey: ZDNURMVOKAERHZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-SRC
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 325.34, ALogP 3.88, HBA 4, HBD 2, PSA 59.17, QED 0.6
Compound (SMILES): CC(C)Cn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21
InChIKey: MLWAJOFPYWTUTE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.47, ALogP 2.26, HBA 6, HBD 3, PSA 131.49, QED 0.59
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of human 5HT2A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.92, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1O
InChIKey: MWWUYGQSKNGHMI-BQYQJAHWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.33, ALogP 2.51, HBA 4, HBD 3, PSA 74.5, QED 0.46
Compound (SMILES): CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
InChIKey: LLCRBOWRJOUJAE-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory activity against rabbit cathepsin K
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 411.55, ALogP 2.29, HBA 5, HBD 2, PSA 88.47, QED 0.67
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCOCC4)n3)cc2)CCCCC1
InChIKey: TYJLGELUBBAGKK-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory activity against rabbit cathepsin K
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 453.57, ALogP 2.72, HBA 7, HBD 2, PSA 107.35, QED 0.65
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(N3CCOCC3)cc2)CCCCC1
InChIKey: VPDSKJMUTGIXQJ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory activity against rabbit cathepsin K
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 370.45, ALogP 1.6, HBA 5, HBD 2, PSA 94.46, QED 0.77
Compound (SMILES): CC(NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: UXJFDYIHRJGPFS-WPWMEQJKSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal His-tagged recombinant human SIRT-1 expressed in Escherichia coli using Fluor-de-Lys-SIRT1 as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 82500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 394.47, ALogP 5.79, HBA 3, HBD 2, PSA 61.69, QED 0.42
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(Cc2ccccc2C(=O)O)c1=O)C(=O)O
InChIKey: UUIYULWYHDSXHL-NSHDSACASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 100 nM (pChEMBL 7)
Descriptors: MW 333.3, ALogP -0.83, HBA 7, HBD 3, PSA 144.62, QED 0.63
Compound (SMILES): NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIKey: LKCWBDHBTVXHDL-RMDFUYIESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): O=C1c2ccccc2-c2n[nH]c3cccc1c23
InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 220.23, ALogP 2.77, HBA 2, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His-tagged SIRT3 (102 to 399) expressed in Escherichia coli BL21(DE3) assessed as inhibition of deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: OJZXUFDBDMQATJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor S5.46A mutant expressed in HEK293 cells after 60 mins
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 443.59, ALogP 4.69, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(Nc3cccc(F)c3)c1C2
InChIKey: ZDNURMVOKAERHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against LCK
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 325.34, ALogP 3.88, HBA 4, HBD 2, PSA 59.17, QED 0.6
Compound (SMILES): CC(C)Cn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21
InChIKey: MLWAJOFPYWTUTE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.47, ALogP 2.26, HBA 6, HBD 3, PSA 131.49, QED 0.59
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of human 5HT2B receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.92, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1O
InChIKey: MWWUYGQSKNGHMI-BQYQJAHWSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 288.33, ALogP 2.51, HBA 4, HBD 3, PSA 74.5, QED 0.46
Compound (SMILES): CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
InChIKey: LLCRBOWRJOUJAE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibitory activity against mouse cathepsin S
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 411.55, ALogP 2.29, HBA 5, HBD 2, PSA 88.47, QED 0.67
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCOCC4)n3)cc2)CCCCC1
InChIKey: TYJLGELUBBAGKK-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibitory activity against mouse cathepsin S
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 453.57, ALogP 2.72, HBA 7, HBD 2, PSA 107.35, QED 0.65
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(N3CCOCC3)cc2)CCCCC1
InChIKey: VPDSKJMUTGIXQJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibitory activity against mouse cathepsin S
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 370.45, ALogP 1.6, HBA 5, HBD 2, PSA 94.46, QED 0.77
Compound (SMILES): CC(NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: UXJFDYIHRJGPFS-WPWMEQJKSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 after 30 mins
Measurement: IC50 = 49200 nM (pChEMBL 4.309999942779541)
Descriptors: MW 394.47, ALogP 5.79, HBA 3, HBD 2, PSA 61.69, QED 0.42
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(Cc2ccccc2C(=O)O)c1=O)C(=O)O
InChIKey: UUIYULWYHDSXHL-NSHDSACASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.3, ALogP -0.83, HBA 7, HBD 3, PSA 144.62, QED 0.63
Compound (SMILES): NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIKey: LKCWBDHBTVXHDL-RMDFUYIESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): O=C1c2ccccc2-c2n[nH]c3cccc1c23
InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 220.23, ALogP 2.77, HBA 2, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: OJZXUFDBDMQATJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor S6.55A mutant expressed in HEK293 cells after 60 mins
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 443.59, ALogP 4.69, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(Nc3cccc(F)c3)c1C2
InChIKey: ZDNURMVOKAERHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against FYN
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 325.34, ALogP 3.88, HBA 4, HBD 2, PSA 59.17, QED 0.6
Compound (SMILES): CC(C)Cn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21
InChIKey: MLWAJOFPYWTUTE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.47, ALogP 2.26, HBA 6, HBD 3, PSA 131.49, QED 0.59
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human 5HT2C receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.92, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1O
InChIKey: MWWUYGQSKNGHMI-BQYQJAHWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.33, ALogP 2.51, HBA 4, HBD 3, PSA 74.5, QED 0.46
Compound (SMILES): CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
InChIKey: LLCRBOWRJOUJAE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibitory activity against mouse cathepsin S in mouse splenocytes
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 411.55, ALogP 2.29, HBA 5, HBD 2, PSA 88.47, QED 0.67
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCOCC4)n3)cc2)CCCCC1
InChIKey: TYJLGELUBBAGKK-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibitory activity against mouse cathepsin S in mouse splenocytes
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 453.57, ALogP 2.72, HBA 7, HBD 2, PSA 107.35, QED 0.65
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(N3CCOCC3)cc2)CCCCC1
InChIKey: VPDSKJMUTGIXQJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibitory activity against mouse cathepsin S in mouse splenocytes
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 370.45, ALogP 1.6, HBA 5, HBD 2, PSA 94.46, QED 0.77
Compound (SMILES): CC(NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: UXJFDYIHRJGPFS-WPWMEQJKSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of sirtuin 2 (unknown origin)
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 394.47, ALogP 5.79, HBA 3, HBD 2, PSA 61.69, QED 0.42
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(Cc2ccccc2C(=O)O)c1=O)C(=O)O
InChIKey: UUIYULWYHDSXHL-NSHDSACASA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13003
Assay: Antagonist activity at recombinant GluK3 receptor (unknown origin) expressed in Xenopus oocyte assessed as inhibition of glutamate-induced current amplitude by voltage-clamp method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.3, ALogP -0.83, HBA 7, HBD 3, PSA 144.62, QED 0.63
Compound (SMILES): NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIKey: LKCWBDHBTVXHDL-RMDFUYIESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): O=C1c2ccccc2-c2n[nH]c3cccc1c23
InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of recombinant BRK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 220.23, ALogP 2.77, HBA 2, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: OJZXUFDBDMQATJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 443.59, ALogP 4.69, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(Nc3cccc(F)c3)c1C2
InChIKey: ZDNURMVOKAERHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibitory activity against MAPK
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.34, ALogP 3.88, HBA 4, HBD 2, PSA 59.17, QED 0.6
Compound (SMILES): CC(C)Cn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21
InChIKey: MLWAJOFPYWTUTE-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 8577 nM (pChEMBL 5.070000171661377)
Descriptors: MW 415.47, ALogP 2.26, HBA 6, HBD 3, PSA 131.49, QED 0.59
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human 5HT6 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.92, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
InChIKey: LLCRBOWRJOUJAE-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 411.55, ALogP 2.29, HBA 5, HBD 2, PSA 88.47, QED 0.67
Compound (SMILES): CC(NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: UXJFDYIHRJGPFS-WPWMEQJKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase by enzymatic assay
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 394.47, ALogP 5.79, HBA 3, HBD 2, PSA 61.69, QED 0.42
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIKey: LKCWBDHBTVXHDL-RMDFUYIESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): O=C1c2ccccc2-c2n[nH]c3cccc1c23
InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
Assay: Inhibition of recombinant BUB1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 220.23, ALogP 2.77, HBA 2, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of catalytically active human SIRT3 (102 to 399 amino acids) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 128000 nM (pChEMBL 3.890000104904175)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: OJZXUFDBDMQATJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 443.59, ALogP 4.69, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(Nc3cccc(F)c3)c1C2
InChIKey: ZDNURMVOKAERHZ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibitory activity against IRK
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.34, ALogP 3.88, HBA 4, HBD 2, PSA 59.17, QED 0.6
Compound (SMILES): CC(C)Cn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21
InChIKey: MLWAJOFPYWTUTE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.47, ALogP 2.26, HBA 6, HBD 3, PSA 131.49, QED 0.59
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5HT7 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.92, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.73