lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2cc(-c3c(-c4ccncc4)nc(-c4ccc([S+](C)[O-])cc4C)n3C)ccc2c1
InChIKey: BARYYLFEOIUPEY-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.59, ALogP 6.02, HBA 5, HBD 0, PSA 63, QED 0.3
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: HJYYPODYNSCCOU-ODRIEIDWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 697.78, ALogP 4.75, HBA 12, HBD 6, PSA 201.31, QED 0.14
Compound (SMILES): CC(C)C[C@H](NCCN)c1cccc(F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: CGANDSYNDFLFKG-RRPNLBNLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to GHSR
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 592.59, ALogP 4.65, HBA 5, HBD 2, PSA 81.91, QED 0.4
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2ccc(S(C)(=O)=O)cc12
InChIKey: BVHZLDLRNBQWRF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 41052.3 nM (pChEMBL 4.389999866485596)
Descriptors: MW 328.39, ALogP 3.4, HBA 5, HBD 2, PSA 79.29, QED 0.77
Compound (SMILES): CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4)c(=O)c3c1O)C=CC(C)(C)O2
InChIKey: DCTLJGWMHPGCOS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.46, ALogP 5.56, HBA 5, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2
InChIKey: GHCZYXUOYFOXIP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.46, ALogP 5.27, HBA 6, HBD 3, PSA 100.13, QED 0.39
Compound (SMILES): Cc1cc(C(=O)O)n[nH]1
InChIKey: WSMQKESQZFQMFW-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of porcine kidney DAAO using D-serine as substrate by Amplex red and horseradish peroxidase fluorescence assay
Measurement: IC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 126.11, ALogP 0.42, HBA 2, HBD 2, PSA 65.98, QED 0.57
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCC2)n1
InChIKey: AQYDNGDNBIIYOX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 364.84, ALogP 2.28, HBA 8, HBD 3, PSA 95.43, QED 0.69
Compound (SMILES): C[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)OCc1ccccc1
InChIKey: UQKHQHYWAJFGDY-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 445.52, ALogP 3.76, HBA 6, HBD 2, PSA 100.79, QED 0.58
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: HFGSQOYIOKBQOW-ZSDYHTTISA-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 = 2813 nM (pChEMBL 5.550000190734863)
Descriptors: MW 472.71, ALogP 6.06, HBA 3, HBD 3, PSA 77.76, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)NO
InChIKey: LHTLDFWBUPYUDR-DUXPYHPUSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A (1-448) light chain using 66-mer peptide substrate measured after 10 mins by 66-mer LC-MS based assay
Measurement: IC50 = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 232.07, ALogP 2.51, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl
InChIKey: QQHMKNYGKVVGCZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 242.67, ALogP 0.29, HBA 3, HBD 3, PSA 92.81, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: VAZAPHZUAVEOMC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 269.3, ALogP 2.48, HBA 3, HBD 3, PSA 84.22, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: ABZSPJVXTTUFAA-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 351.43, ALogP 4.21, HBA 4, HBD 3, PSA 84.22, QED 0.62
Compound (SMILES): C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATALOFNDEOCMKK-OITMNORJSA-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 534.43, ALogP 4.95, HBA 5, HBD 2, PSA 83.24, QED 0.44
Compound (SMILES): CCc1ccc2c(c1)C1(NN=C(c3ccccc3)S1)C(=O)N2
InChIKey: ICJWVAKZQXYHBB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.39, ALogP 3.05, HBA 4, HBD 2, PSA 53.49, QED 0.9
Compound (SMILES): CCc1ccc2c(c1)C1(NN=C(c3ccc(C)cc3)S1)C(=O)N2
InChIKey: KZYQYZPANJVPPY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.42, ALogP 3.36, HBA 4, HBD 2, PSA 53.49, QED 0.89
Compound (SMILES): O=C(CCCc1ccc(-c2ccccc2F)cc1)Nc1ccc(O)cc1
InChIKey: ODYAQBDIXCVKAE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.41, ALogP 5.16, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1
InChIKey: QNZCBYKSOIHPEH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.51, ALogP 2.7, HBA 6, HBD 1, PSA 110.76, QED 0.63
Compound (SMILES): N[C@@H](CSCC(=O)O)C(=O)O
InChIKey: GBFLZEXEOZUWRN-VKHMYHEASA-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 179.2, ALogP -0.78, HBA 4, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: DLMYFMLKORXJPO-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-activated Eg5 ATPase activity
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 363.48, ALogP 4.12, HBA 3, HBD 2, PSA 63.32, QED 0.62
Compound (SMILES): O=C(O)CCCc1ccccc1
InChIKey: OBKXEAXTFZPCHS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 164.2, ALogP 2.09, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): COc1ccc2cc(-c3c(-c4ccncc4)nc(-c4ccc([S+](C)[O-])cc4C)n3C)ccc2c1
InChIKey: BARYYLFEOIUPEY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cFMS
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 467.59, ALogP 6.02, HBA 5, HBD 0, PSA 63, QED 0.3
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: HJYYPODYNSCCOU-ODRIEIDWSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: TP_TRANSPORTER: increase in dihydrofluorescein intracellular accumulation (dihydrofluorescein: 1 uM) in SK-E2 cells (expressing BSEP)
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 697.78, ALogP 4.75, HBA 12, HBD 6, PSA 201.31, QED 0.14
Compound (SMILES): CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4)c(=O)c3c1O)C=CC(C)(C)O2
InChIKey: DCTLJGWMHPGCOS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.46, ALogP 5.56, HBA 5, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2
InChIKey: GHCZYXUOYFOXIP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 420.46, ALogP 5.27, HBA 6, HBD 3, PSA 100.13, QED 0.39
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCC2)n1
InChIKey: AQYDNGDNBIIYOX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 364.84, ALogP 2.28, HBA 8, HBD 3, PSA 95.43, QED 0.69
Compound (SMILES): C[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)OCc1ccccc1
InChIKey: UQKHQHYWAJFGDY-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 445.52, ALogP 3.76, HBA 6, HBD 2, PSA 100.79, QED 0.58
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: HFGSQOYIOKBQOW-ZSDYHTTISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.71, ALogP 6.06, HBA 3, HBD 3, PSA 77.76, QED 0.41
Compound (SMILES): N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl
InChIKey: QQHMKNYGKVVGCZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 242.67, ALogP 0.29, HBA 3, HBD 3, PSA 92.81, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: VAZAPHZUAVEOMC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 assessed as decrease in deacetylation of FLUOR DE LYS Green substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 269.3, ALogP 2.48, HBA 3, HBD 3, PSA 84.22, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: ABZSPJVXTTUFAA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) after 60 mins by fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 351.43, ALogP 4.21, HBA 4, HBD 3, PSA 84.22, QED 0.62
Compound (SMILES): C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATALOFNDEOCMKK-OITMNORJSA-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 534.43, ALogP 4.95, HBA 5, HBD 2, PSA 83.24, QED 0.44
Compound (SMILES): CCc1ccc2c(c1)C1(NN=C(c3ccccc3)S1)C(=O)N2
InChIKey: ICJWVAKZQXYHBB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.39, ALogP 3.05, HBA 4, HBD 2, PSA 53.49, QED 0.9
Compound (SMILES): CCc1ccc2c(c1)C1(NN=C(c3ccc(C)cc3)S1)C(=O)N2
InChIKey: KZYQYZPANJVPPY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.42, ALogP 3.36, HBA 4, HBD 2, PSA 53.49, QED 0.89
Compound (SMILES): O=C(CCCc1ccc(-c2ccccc2F)cc1)Nc1ccc(O)cc1
InChIKey: ODYAQBDIXCVKAE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 349.41, ALogP 5.16, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1
InChIKey: QNZCBYKSOIHPEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.51, ALogP 2.7, HBA 6, HBD 1, PSA 110.76, QED 0.63
Compound (SMILES): N[C@@H](CSCC(=O)O)C(=O)O
InChIKey: GBFLZEXEOZUWRN-VKHMYHEASA-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 179.2, ALogP -0.78, HBA 4, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: DLMYFMLKORXJPO-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 assessed as effect on microtubule gliding by cell based motility assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 363.48, ALogP 4.12, HBA 3, HBD 2, PSA 63.32, QED 0.62
Compound (SMILES): O=C(O)CCCc1ccccc1
InChIKey: OBKXEAXTFZPCHS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 164.2, ALogP 2.09, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): COc1ccc2cc(-c3c(-c4ccncc4)nc(-c4ccc([S+](C)[O-])cc4C)n3C)ccc2c1
InChIKey: BARYYLFEOIUPEY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.59, ALogP 6.02, HBA 5, HBD 0, PSA 63, QED 0.3
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: HJYYPODYNSCCOU-ODRIEIDWSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: TP_TRANSPORTER: inhibition of estradiol-17beta-glucuronide uptake(estradiol-17beta-glucuronide:0.02uM) in OATP1B1-expressing HEK293 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 697.78, ALogP 4.75, HBA 12, HBD 6, PSA 201.31, QED 0.14
Compound (SMILES): CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4)c(=O)c3c1O)C=CC(C)(C)O2
InChIKey: DCTLJGWMHPGCOS-UHFFFAOYSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 404.46, ALogP 5.56, HBA 5, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2
InChIKey: GHCZYXUOYFOXIP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.46, ALogP 5.27, HBA 6, HBD 3, PSA 100.13, QED 0.39
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCC2)n1
InChIKey: AQYDNGDNBIIYOX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in N370S Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2595, 2590, 2101 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.84, ALogP 2.28, HBA 8, HBD 3, PSA 95.43, QED 0.69
Compound (SMILES): C[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)OCc1ccccc1
InChIKey: UQKHQHYWAJFGDY-SFHVURJKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 expressed in mammalian cells
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 445.52, ALogP 3.76, HBA 6, HBD 2, PSA 100.79, QED 0.58
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: HFGSQOYIOKBQOW-ZSDYHTTISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate assessed as p-nitrophenol release after 30 mins
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 472.71, ALogP 6.06, HBA 3, HBD 3, PSA 77.76, QED 0.41
Compound (SMILES): N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl
InChIKey: QQHMKNYGKVVGCZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 242.67, ALogP 0.29, HBA 3, HBD 3, PSA 92.81, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: VAZAPHZUAVEOMC-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant human HDAC3/NCOR1 assessed as decrease in deacetylation of FLUOR DE LYS SIRT1 substrate preincubated for 10 mins followed by substrate addition and and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 269.3, ALogP 2.48, HBA 3, HBD 3, PSA 84.22, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: ABZSPJVXTTUFAA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) after 60 mins by fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 351.43, ALogP 4.21, HBA 4, HBD 3, PSA 84.22, QED 0.62
Compound (SMILES): C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATALOFNDEOCMKK-OITMNORJSA-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 534.43, ALogP 4.95, HBA 5, HBD 2, PSA 83.24, QED 0.44
Compound (SMILES): CCc1ccc2c(c1)C1(NN=C(c3ccccc3)S1)C(=O)N2
InChIKey: ICJWVAKZQXYHBB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.39, ALogP 3.05, HBA 4, HBD 2, PSA 53.49, QED 0.9
Compound (SMILES): CCc1ccc2c(c1)C1(NN=C(c3ccc(C)cc3)S1)C(=O)N2
InChIKey: KZYQYZPANJVPPY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 323.42, ALogP 3.36, HBA 4, HBD 2, PSA 53.49, QED 0.89
Compound (SMILES): O=C(CCCc1ccc(-c2ccccc2F)cc1)Nc1ccc(O)cc1
InChIKey: ODYAQBDIXCVKAE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.41, ALogP 5.16, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1
InChIKey: QNZCBYKSOIHPEH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.51, ALogP 2.7, HBA 6, HBD 1, PSA 110.76, QED 0.63
Compound (SMILES): N[C@@H](CSCC(=O)O)C(=O)O
InChIKey: GBFLZEXEOZUWRN-VKHMYHEASA-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 179.2, ALogP -0.78, HBA 4, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: DLMYFMLKORXJPO-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 363.48, ALogP 4.12, HBA 3, HBD 2, PSA 63.32, QED 0.62
Compound (SMILES): O=C(O)CCCc1ccccc1
InChIKey: OBKXEAXTFZPCHS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 164.2, ALogP 2.09, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): COc1ccc2cc(-c3c(-c4ccncc4)nc(-c4ccc([S+](C)[O-])cc4C)n3C)ccc2c1
InChIKey: BARYYLFEOIUPEY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 467.59, ALogP 6.02, HBA 5, HBD 0, PSA 63, QED 0.3
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: HJYYPODYNSCCOU-ODRIEIDWSA-N
Target: Solute carrier organic anion transporter family member 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P46721
Assay: TP_TRANSPORTER: inhibition of BSP uptake in Xenopus laevis oocytes
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 697.78, ALogP 4.75, HBA 12, HBD 6, PSA 201.31, QED 0.14
Compound (SMILES): CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4)c(=O)c3c1O)C=CC(C)(C)O2
InChIKey: DCTLJGWMHPGCOS-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 404.46, ALogP 5.56, HBA 5, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2
InChIKey: GHCZYXUOYFOXIP-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 420.46, ALogP 5.27, HBA 6, HBD 3, PSA 100.13, QED 0.39
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: HFGSQOYIOKBQOW-ZSDYHTTISA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta lyase activity
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.71, ALogP 6.06, HBA 3, HBD 3, PSA 77.76, QED 0.41
Compound (SMILES): N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl
InChIKey: QQHMKNYGKVVGCZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 242.67, ALogP 0.29, HBA 3, HBD 3, PSA 92.81, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: VAZAPHZUAVEOMC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human His tagged HDAC6 expressed in baculovirus infected insect cells assessed as decrease in deacetylation of FLUOR DE LYS SIRT1 substrate by measuring decrease in fluorescence preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 269.3, ALogP 2.48, HBA 3, HBD 3, PSA 84.22, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: ABZSPJVXTTUFAA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 S113A mutant (unknown origin) expressed in Jurkat cells after 2 hrs by Fluor de lys staining-based fluorimetric analysis
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 351.43, ALogP 4.21, HBA 4, HBD 3, PSA 84.22, QED 0.62
Compound (SMILES): C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATALOFNDEOCMKK-OITMNORJSA-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 534.43, ALogP 4.95, HBA 5, HBD 2, PSA 83.24, QED 0.44
Compound (SMILES): CCc1ccc2c(c1)C1(NN=C(c3ccccc3)S1)C(=O)N2
InChIKey: ICJWVAKZQXYHBB-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 309.39, ALogP 3.05, HBA 4, HBD 2, PSA 53.49, QED 0.9
Compound (SMILES): CCc1ccc2c(c1)C1(NN=C(c3ccc(C)cc3)S1)C(=O)N2
InChIKey: KZYQYZPANJVPPY-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.42, ALogP 3.36, HBA 4, HBD 2, PSA 53.49, QED 0.89
Compound (SMILES): O=C(CCCc1ccc(-c2ccccc2F)cc1)Nc1ccc(O)cc1
InChIKey: ODYAQBDIXCVKAE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse N-terminal 5His-tagged p38alpha assessed as decrease in 6His-tagged MK2a (51 to 400 residues) phosphorylation in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 349.41, ALogP 5.16, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1
InChIKey: QNZCBYKSOIHPEH-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.51, ALogP 2.7, HBA 6, HBD 1, PSA 110.76, QED 0.63
Compound (SMILES): N[C@@H](CSCC(=O)O)C(=O)O
InChIKey: GBFLZEXEOZUWRN-VKHMYHEASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.2, ALogP -0.78, HBA 4, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: DLMYFMLKORXJPO-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate dehydrogenase assay
Measurement: IC50 = 185.9 nM (pChEMBL 6.730000019073486)
Descriptors: MW 363.48, ALogP 4.12, HBA 3, HBD 2, PSA 63.32, QED 0.62
Compound (SMILES): O=C(O)CCCc1ccccc1
InChIKey: OBKXEAXTFZPCHS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 164.2, ALogP 2.09, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): COc1ccc2cc(-c3c(-c4ccncc4)nc(-c4ccc([S+](C)[O-])cc4C)n3C)ccc2c1
InChIKey: BARYYLFEOIUPEY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.59, ALogP 6.02, HBA 5, HBD 0, PSA 63, QED 0.3
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: HJYYPODYNSCCOU-ODRIEIDWSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: TP_TRANSPORTER: inhibition of BSP uptake in Xenopus laevis oocytes
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 697.78, ALogP 4.75, HBA 12, HBD 6, PSA 201.31, QED 0.14
Compound (SMILES): CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4)c(=O)c3c1O)C=CC(C)(C)O2
InChIKey: DCTLJGWMHPGCOS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.46, ALogP 5.56, HBA 5, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2
InChIKey: GHCZYXUOYFOXIP-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 420.46, ALogP 5.27, HBA 6, HBD 3, PSA 100.13, QED 0.39
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: HFGSQOYIOKBQOW-ZSDYHTTISA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glycogen synthesis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 472.71, ALogP 6.06, HBA 3, HBD 3, PSA 77.76, QED 0.41
Compound (SMILES): N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl
InChIKey: QQHMKNYGKVVGCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 242.67, ALogP 0.29, HBA 3, HBD 3, PSA 92.81, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: VAZAPHZUAVEOMC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 assessed as decrease in deacetylation of FLUOR DE LYS substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 269.3, ALogP 2.48, HBA 3, HBD 3, PSA 84.22, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: ABZSPJVXTTUFAA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: Ki < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 351.43, ALogP 4.21, HBA 4, HBD 3, PSA 84.22, QED 0.62
Compound (SMILES): C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATALOFNDEOCMKK-OITMNORJSA-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 534.43, ALogP 4.95, HBA 5, HBD 2, PSA 83.24, QED 0.44
Compound (SMILES): CCc1ccc2c(c1)C1(NN=C(c3ccccc3)S1)C(=O)N2
InChIKey: ICJWVAKZQXYHBB-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 309.39, ALogP 3.05, HBA 4, HBD 2, PSA 53.49, QED 0.9
Compound (SMILES): CCc1ccc2c(c1)C1(NN=C(c3ccc(C)cc3)S1)C(=O)N2
InChIKey: KZYQYZPANJVPPY-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 323.42, ALogP 3.36, HBA 4, HBD 2, PSA 53.49, QED 0.89
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1
InChIKey: QNZCBYKSOIHPEH-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.51, ALogP 2.7, HBA 6, HBD 1, PSA 110.76, QED 0.63
Compound (SMILES): N[C@@H](CSCC(=O)O)C(=O)O
InChIKey: GBFLZEXEOZUWRN-VKHMYHEASA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.2, ALogP -0.78, HBA 4, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: DLMYFMLKORXJPO-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of His-tagged KSP motor domain (1 to 369) (unknown origin) assessed as inhibition of microtubule-stimulated KSP ATPase activity preincuabted for 30 mins followed by ATP addition measured after 15 mins by Kinase-Glo assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 363.48, ALogP 4.12, HBA 3, HBD 2, PSA 63.32, QED 0.62
Compound (SMILES): O=C(O)CCCc1ccccc1
InChIKey: OBKXEAXTFZPCHS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 164.2, ALogP 2.09, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): COc1ccc2cc(-c3c(-c4ccncc4)nc(-c4ccc([S+](C)[O-])cc4C)n3C)ccc2c1
InChIKey: BARYYLFEOIUPEY-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 41052.3 nM (pChEMBL 4.389999866485596)
Descriptors: MW 467.59, ALogP 6.02, HBA 5, HBD 0, PSA 63, QED 0.3
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: HJYYPODYNSCCOU-ODRIEIDWSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70127
Assay: TP_TRANSPORTER: inhibition of Taurocholate uptake in membrane vesicles from Bsep-expressing Sf9 cells
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 697.78, ALogP 4.75, HBA 12, HBD 6, PSA 201.31, QED 0.14
Compound (SMILES): CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4)c(=O)c3c1O)C=CC(C)(C)O2
InChIKey: DCTLJGWMHPGCOS-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 404.46, ALogP 5.56, HBA 5, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2
InChIKey: GHCZYXUOYFOXIP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.46, ALogP 5.27, HBA 6, HBD 3, PSA 100.13, QED 0.39
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: HFGSQOYIOKBQOW-ZSDYHTTISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in insect cells assessed as decrease in production of 5-HPETE and 5-HETE using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins in dark by ferric ion oxidation-xylenol orange method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 472.71, ALogP 6.06, HBA 3, HBD 3, PSA 77.76, QED 0.41
Compound (SMILES): N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl
InChIKey: QQHMKNYGKVVGCZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 242.67, ALogP 0.29, HBA 3, HBD 3, PSA 92.81, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: VAZAPHZUAVEOMC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Binding affinity to HDAC1 (unknown origin) using Ac-LGKac-AMC as substrate assessed as inhibition constant
Measurement: Ki ~ 1 nM (pChEMBL 9)
Descriptors: MW 269.3, ALogP 2.48, HBA 3, HBD 3, PSA 84.22, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: ABZSPJVXTTUFAA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition full length human recombinant HDAC2 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 351.43, ALogP 4.21, HBA 4, HBD 3, PSA 84.22, QED 0.62
Compound (SMILES): C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATALOFNDEOCMKK-OITMNORJSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 534.43, ALogP 4.95, HBA 5, HBD 2, PSA 83.24, QED 0.44
Compound (SMILES): CCc1ccc2c(c1)C1(NN=C(c3ccccc3)S1)C(=O)N2
InChIKey: ICJWVAKZQXYHBB-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  45511 nM (pChEMBL 4.3420000076293945)
Descriptors: MW 309.39, ALogP 3.05, HBA 4, HBD 2, PSA 53.49, QED 0.9
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1
InChIKey: QNZCBYKSOIHPEH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.51, ALogP 2.7, HBA 6, HBD 1, PSA 110.76, QED 0.63
Compound (SMILES): N[C@@H](CSCC(=O)O)C(=O)O
InChIKey: GBFLZEXEOZUWRN-VKHMYHEASA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.2, ALogP -0.78, HBA 4, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): O=C(O)CCCc1ccccc1
InChIKey: OBKXEAXTFZPCHS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 164.2, ALogP 2.09, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: HJYYPODYNSCCOU-ODRIEIDWSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: TP_TRANSPORTER: inhibition of Taurocholate uptake(Rifampicin SV 30uM, 50 % of control) in membrane vesicles prepared from High Five cells infected with the ABCB11 baculovirus
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 697.78, ALogP 4.75, HBA 12, HBD 6, PSA 201.31, QED 0.14