lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: PFYHYHZGDNWFIF-KVTDHHQDSA-N
Target: Alpha-glucosidase MAL62 (SINGLE PROTEIN), Saccharomyces cerevisiae
UniProt: P07265
Assay: Inhibition of yeast maltase alpha-glucosidase assessed as p-nitrophenol release by spectrophotometrically
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.3
Compound (SMILES): OC[C@H]1NC[C@@H](O)[C@@H]1O
InChIKey: OQEBIHBLFRADNM-UOWFLXDJSA-N
Target: Alpha-mannosidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28494
Assay: Competitive Inhibitory activity against Golgi Alpha-mannosidase II
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O
InChIKey: MZOPWQKISXCCTP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 282.39, ALogP 4.42, HBA 3, HBD 1, PSA 67.81, QED 0.78
Compound (SMILES): C[C@H](N)Cn1ccc2cc(F)c(Cl)cc21
InChIKey: XJJZQXUGLLXTHO-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Affinity for human 5-hydroxytryptamine 2B receptor expressed in mammalian cell line
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 226.68, ALogP 2.78, HBA 2, HBD 1, PSA 30.95, QED 0.84
Compound (SMILES): Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O
InChIKey: RYBJORHCUPVNMB-UHFFFAOYSA-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 356.51, ALogP 3.62, HBA 4, HBD 4, PSA 64.52, QED 0.33
Compound (SMILES): CNCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1
InChIKey: WDKXLLJDNUBYCY-UHFFFAOYSA-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 307.39, ALogP 2.57, HBA 5, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LXBIFEVIBLOUGU-JGWLITMVSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Concentration that causes 50% inhibition of mammalian alpha-glucosidase (lysosomal) was determined in rat liver
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1
InChIKey: JGUZGNYPMHHYRK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.27, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): O=C(O)C1=CCCNC1
InChIKey: QTDZOWFRBNTPQR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: H-bonding interaction between amino acid residue (Tyr-140) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): O=C(O)[C@@H]1CCCNC1
InChIKey: XJLSEXAGTJCILF-RXMQYKEDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: H-bonding interaction between amino acid residue (Tyr-140) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC
InChIKey: MRIAQLRQZPPODS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 402.4, ALogP 3.51, HBA 8, HBD 0, PSA 85.59, QED 0.59
Compound (SMILES): C[N+]1(C)CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1.[I-]
InChIKey: WWJHRSCUAQPFQO-UHFFFAOYSA-M
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 11995.5 nM (pChEMBL 4.920000076293945)
Descriptors: MW 324.44, ALogP 3.6, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): Cc1cccc(C(C)c2c[nH]cn2)c1C
InChIKey: CUHVIMMYOGQXCV-UHFFFAOYSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 200.28, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@H]1OC
InChIKey: DCSUBABJRXZOMT-RBBKRZOGSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 465.95, ALogP 3.36, HBA 6, HBD 2, PSA 86.05, QED 0.44
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1
InChIKey: PWDGTQXZLNDOKS-UHFFFAOYSA-N
Target: Carbonate dehydratase (SINGLE PROTEIN), Sulfurihydrogenibium sp. (strain YO3AOP1)
UniProt: B2V8E3
Assay: Inhibition of recombinant Sulfurihydrogenibium yellowstonense YO3AOP1 carbonic anhydrase by stopped flow CO2 hydrase assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 320.38, ALogP -0.01, HBA 7, HBD 2, PSA 132.11, QED 0.81
Compound (SMILES): COc1cc(/C=C/[N+](=O)[O-])ccc1O
InChIKey: XVXCSPJSXIUNQJ-SNAWJCMRSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 195.17, ALogP 1.65, HBA 4, HBD 1, PSA 72.6, QED 0.59
Compound (SMILES): COc1ccc(C(OCCN2CCC[C@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: VDLDUZLDZBVOAS-QFIPXVFZSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse mGAT4 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 505.61, ALogP 4.82, HBA 6, HBD 1, PSA 77.46, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1
InChIKey: SETFNECMODOHTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition constant against human carbonic anhydrase XII
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 385.85, ALogP 2.27, HBA 4, HBD 3, PSA 122.12, QED 0.64
Compound (SMILES): COc1ccc(C=C(C#N)C#N)cc1
InChIKey: UOHFCPXBKJPCAD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 184.2, ALogP 2.13, HBA 3, HBD 0, PSA 56.81, QED 0.66
Compound (SMILES): O=C(O)[C@H]1CCCNC1
InChIKey: XJLSEXAGTJCILF-YFKPBYRVSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C
InChIKey: PBJUNZJWGZTSKL-MRXNPFEDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of GAT1 transport activity
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 375.56, ALogP 5.04, HBA 4, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
InChIKey: IKBKZGMPCYNSLU-RGVLZGJSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 301.39, ALogP 2.81, HBA 3, HBD 4, PSA 85.29, QED 0.27
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
InChIKey: IQVRBWUUXZMOPW-PKNBQFBNSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.44, ALogP 2.12, HBA 8, HBD 0, PSA 80.28, QED 0.65
Compound (SMILES): N#CC(C#N)=Cc1ccc([N+](=O)[O-])c(O)c1
InChIKey: DUQADSPERJRQBW-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 215.17, ALogP 1.73, HBA 5, HBD 1, PSA 110.95, QED 0.46
Compound (SMILES): CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12
InChIKey: PRIGRJPRGZCFAS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 267.33, ALogP 3.67, HBA 3, HBD 2, PSA 61.8, QED 0.76
Compound (SMILES): N#CC(C#N)=C(N)/C(C#N)=C/c1ccc(O)cc1
InChIKey: DXVJRTIPBNBLLB-BJMVGYQFSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 236.23, ALogP 1.56, HBA 5, HBD 2, PSA 117.62, QED 0.6
Compound (SMILES): COc1cc(/N=c2\ssnc2Cl)cc(OC)c1OC
InChIKey: RFUGMMCRDMJZMS-QBFSEMIESA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 318.81, ALogP 3.12, HBA 7, HBD 0, PSA 52.94, QED 0.81
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1
InChIKey: BTGNGJJLZOIYID-UHFFFAOYSA-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 434.47, ALogP 2.25, HBA 6, HBD 3, PSA 138.87, QED 0.45
Compound (SMILES): Clc1ccc(N2CCN(Cc3cc4ccccn4n3)CC2)cc1
InChIKey: DTRXURJDKOYCCD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor D3.32E mutant expressed in HEK293 cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: RGOVYLWUIBMPGK-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 293.41, ALogP 3.77, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(N)=S
InChIKey: ZGHQGWOETPXKLY-XVNBXDOJSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 220.25, ALogP 1.29, HBA 4, HBD 3, PSA 90.27, QED 0.3
Compound (SMILES): N#CC(C#N)=Cc1cc(O)c(O)c(O)c1
InChIKey: YZOFLYUAQDJWKV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 202.17, ALogP 1.23, HBA 5, HBD 3, PSA 108.27, QED 0.47
Compound (SMILES): COc1cc(C=C(C#N)C#N)cc(O)c1O
InChIKey: DWZFIFZYMHNRRV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 216.2, ALogP 1.54, HBA 5, HBD 2, PSA 97.27, QED 0.58
Compound (SMILES): N#CC(C#N)=Cc1ccc(O)c(O)c1
InChIKey: VTJXFTPMFYAJJU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 186.17, ALogP 1.53, HBA 4, HBD 2, PSA 88.04, QED 0.51
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1
InChIKey: DXPOSRCHIDYWHW-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.39, ALogP -0.24, HBA 6, HBD 4, PSA 103.29, QED 0.49
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UQRORFVVSGFNRO-UTINFBMNSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): OC[C@H]1NC[C@@H](O)[C@@H]1O
InChIKey: OQEBIHBLFRADNM-UOWFLXDJSA-N
Target: Alpha-mannosidase 2C1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21139
Assay: Inhibitory activity against Mannosidase in jack bean (Canavalia ensiformis)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O
InChIKey: MZOPWQKISXCCTP-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Galactosidase. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.39, ALogP 4.42, HBA 3, HBD 1, PSA 67.81, QED 0.78
Compound (SMILES): C[C@H](N)Cn1ccc2cc(F)c(Cl)cc21
InChIKey: XJJZQXUGLLXTHO-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity for human 5-hydroxytryptamine 2C receptor expressed in mammalian cell line
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 226.68, ALogP 2.78, HBA 2, HBD 1, PSA 30.95, QED 0.84
Compound (SMILES): Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O
InChIKey: RYBJORHCUPVNMB-UHFFFAOYSA-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 356.51, ALogP 3.62, HBA 4, HBD 4, PSA 64.52, QED 0.33
Compound (SMILES): CNCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1
InChIKey: WDKXLLJDNUBYCY-UHFFFAOYSA-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 307.39, ALogP 2.57, HBA 5, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LXBIFEVIBLOUGU-JGWLITMVSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q9MYM4
Assay: Inhibition of mammalian alpha-glucosidase (lysosomal) was determined in bovine liver
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1
InChIKey: JGUZGNYPMHHYRK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase using D-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured for every 10 secs for 50 mins by spectrophotometry
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 316.27, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): O=C(O)C1=CCCNC1
InChIKey: QTDZOWFRBNTPQR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: H-bonding interaction between amino acid residue (Tyr-140) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): O=C(O)[C@@H]1CCCNC1
InChIKey: XJLSEXAGTJCILF-RXMQYKEDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: H-bonding interaction between amino acid residue (Asn-137) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC
InChIKey: MRIAQLRQZPPODS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.4, ALogP 3.51, HBA 8, HBD 0, PSA 85.59, QED 0.59
Compound (SMILES): C[N+]1(C)CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1.[I-]
InChIKey: WWJHRSCUAQPFQO-UHFFFAOYSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.44, ALogP 3.6, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): Cc1cccc(C(C)c2c[nH]cn2)c1C
InChIKey: CUHVIMMYOGQXCV-UHFFFAOYSA-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 200.28, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@H]1OC
InChIKey: DCSUBABJRXZOMT-RBBKRZOGSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed at 100 fold physiological-level in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 465.95, ALogP 3.36, HBA 6, HBD 2, PSA 86.05, QED 0.44
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1
InChIKey: PWDGTQXZLNDOKS-UHFFFAOYSA-N
Target: Carbonic anhydrase, alpha family (SINGLE PROTEIN), Thiomicrospira crunogena
UniProt: Q31FD6
Assay: Inhibition of recombinant Thiomicrospira crunogena XCL-2 carbonic anhydrase by stopped flow CO2 hydrase assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 320.38, ALogP -0.01, HBA 7, HBD 2, PSA 132.11, QED 0.81
Compound (SMILES): COc1cc(/C=C/[N+](=O)[O-])ccc1O
InChIKey: XVXCSPJSXIUNQJ-SNAWJCMRSA-N
Target: Large ribosomal subunit protein eL19A (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P0CX82
Assay: PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomyces cerevisiae specifically RPL19A based on MLPCN hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1908, AID488814, AID488818]
Measurement: EC50 = 32140 nM (pChEMBL 4.489999771118164)
Descriptors: MW 195.17, ALogP 1.65, HBA 4, HBD 1, PSA 72.6, QED 0.59
Compound (SMILES): COc1ccc(C(OCCN2CCC[C@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: VDLDUZLDZBVOAS-QFIPXVFZSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 mediated [3]GABA uptake expressed in HEK293 cells after 3 mins by scintillation counting
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 505.61, ALogP 4.82, HBA 6, HBD 1, PSA 77.46, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1
InChIKey: SETFNECMODOHTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibitory activity against human recombinant mitochondrial isozyme CA VA
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 385.85, ALogP 2.27, HBA 4, HBD 3, PSA 122.12, QED 0.64
Compound (SMILES): COc1ccc(C=C(C#N)C#N)cc1
InChIKey: UOHFCPXBKJPCAD-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 184.2, ALogP 2.13, HBA 3, HBD 0, PSA 56.81, QED 0.66
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C
InChIKey: PBJUNZJWGZTSKL-MRXNPFEDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK cells
Measurement: IC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 375.56, ALogP 5.04, HBA 4, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
InChIKey: IKBKZGMPCYNSLU-RGVLZGJSSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human HTR6 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 197.6 nM (pChEMBL 6.699999809265137)
Descriptors: MW 301.39, ALogP 2.81, HBA 3, HBD 4, PSA 85.29, QED 0.27
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
InChIKey: IQVRBWUUXZMOPW-PKNBQFBNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.44, ALogP 2.12, HBA 8, HBD 0, PSA 80.28, QED 0.65
Compound (SMILES): N#CC(C#N)=Cc1ccc([N+](=O)[O-])c(O)c1
InChIKey: DUQADSPERJRQBW-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 215.17, ALogP 1.73, HBA 5, HBD 1, PSA 110.95, QED 0.46
Compound (SMILES): CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12
InChIKey: PRIGRJPRGZCFAS-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Insulin receptor kinase
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 267.33, ALogP 3.67, HBA 3, HBD 2, PSA 61.8, QED 0.76
Compound (SMILES): N#CC(C#N)=C(N)/C(C#N)=C/c1ccc(O)cc1
InChIKey: DXVJRTIPBNBLLB-BJMVGYQFSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 236.23, ALogP 1.56, HBA 5, HBD 2, PSA 117.62, QED 0.6
Compound (SMILES): COc1cc(/N=c2\ssnc2Cl)cc(OC)c1OC
InChIKey: RFUGMMCRDMJZMS-QBFSEMIESA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  20425.6 nM (pChEMBL 4.690000057220459)
Descriptors: MW 318.81, ALogP 3.12, HBA 7, HBD 0, PSA 52.94, QED 0.81
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1
InChIKey: BTGNGJJLZOIYID-UHFFFAOYSA-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 434.47, ALogP 2.25, HBA 6, HBD 3, PSA 138.87, QED 0.45
Compound (SMILES): Clc1ccc(N2CCN(Cc3cc4ccccn4n3)CC2)cc1
InChIKey: DTRXURJDKOYCCD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from wild type human cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: RGOVYLWUIBMPGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 1223 nM (pChEMBL 5.909999847412109)
Descriptors: MW 293.41, ALogP 3.77, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(N)=S
InChIKey: ZGHQGWOETPXKLY-XVNBXDOJSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 220.25, ALogP 1.29, HBA 4, HBD 3, PSA 90.27, QED 0.3
Compound (SMILES): N#CC(C#N)=Cc1cc(O)c(O)c(O)c1
InChIKey: YZOFLYUAQDJWKV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 202.17, ALogP 1.23, HBA 5, HBD 3, PSA 108.27, QED 0.47
Compound (SMILES): COc1cc(C=C(C#N)C#N)cc(O)c1O
InChIKey: DWZFIFZYMHNRRV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 216.2, ALogP 1.54, HBA 5, HBD 2, PSA 97.27, QED 0.58
Compound (SMILES): N#CC(C#N)=Cc1ccc(O)c(O)c1
InChIKey: VTJXFTPMFYAJJU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 186.17, ALogP 1.53, HBA 4, HBD 2, PSA 88.04, QED 0.51
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1
InChIKey: DXPOSRCHIDYWHW-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.39, ALogP -0.24, HBA 6, HBD 4, PSA 103.29, QED 0.49
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UQRORFVVSGFNRO-UTINFBMNSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): OC[C@H]1NC[C@@H](O)[C@@H]1O
InChIKey: OQEBIHBLFRADNM-UOWFLXDJSA-N
Target: Alpha-glucosidase MAL62 (SINGLE PROTEIN), Saccharomyces cerevisiae
UniProt: P07265
Assay: Inhibition of yeast maltase alpha-glucosidase assessed as p-nitrophenol release by spectrophotometrically
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O
InChIKey: MZOPWQKISXCCTP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.39, ALogP 4.42, HBA 3, HBD 1, PSA 67.81, QED 0.78
Compound (SMILES): Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O
InChIKey: RYBJORHCUPVNMB-UHFFFAOYSA-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 = 18999.8 nM (pChEMBL 4.71999979019165)
Descriptors: MW 356.51, ALogP 3.62, HBA 4, HBD 4, PSA 64.52, QED 0.33
Compound (SMILES): CNCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1
InChIKey: WDKXLLJDNUBYCY-UHFFFAOYSA-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 307.39, ALogP 2.57, HBA 5, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LXBIFEVIBLOUGU-JGWLITMVSA-N
Target: Lactase/phlorizin hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02401
Assay: Concentration that causes 50% inhibition of mammalian lactase beta-galactosidase was determined in rat intestine
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1
InChIKey: JGUZGNYPMHHYRK-UHFFFAOYSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 316.27, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): O=C(O)C1=CCCNC1
InChIKey: QTDZOWFRBNTPQR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: H-bonding interaction between amino acid residue (Asn-137) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): O=C(O)[C@@H]1CCCNC1
InChIKey: XJLSEXAGTJCILF-RXMQYKEDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of GAT1 transport activity
Measurement: IC50 = 81500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC
InChIKey: MRIAQLRQZPPODS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.4, ALogP 3.51, HBA 8, HBD 0, PSA 85.59, QED 0.59
Compound (SMILES): C[N+]1(C)CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1.[I-]
InChIKey: WWJHRSCUAQPFQO-UHFFFAOYSA-M
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 324.44, ALogP 3.6, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): Cc1cccc(C(C)c2c[nH]cn2)c1C
InChIKey: CUHVIMMYOGQXCV-UHFFFAOYSA-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 200.28, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@H]1OC
InChIKey: DCSUBABJRXZOMT-RBBKRZOGSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5HT4c receptor expressed in HEK293 cells at 10-fold physiological level assessed as accumulation of cAMP
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 465.95, ALogP 3.36, HBA 6, HBD 2, PSA 86.05, QED 0.44
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1
InChIKey: PWDGTQXZLNDOKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against catalytic domain of human carbonic anhydrase IX
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 320.38, ALogP -0.01, HBA 7, HBD 2, PSA 132.11, QED 0.81
Compound (SMILES): COc1cc(/C=C/[N+](=O)[O-])ccc1O
InChIKey: XVXCSPJSXIUNQJ-SNAWJCMRSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 8179 nM (pChEMBL 5.090000152587891)
Descriptors: MW 195.17, ALogP 1.65, HBA 4, HBD 1, PSA 72.6, QED 0.59
Compound (SMILES): COc1ccc(C(OCCN2CCC[C@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: VDLDUZLDZBVOAS-QFIPXVFZSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 mediated [3]GABA uptake expressed in HEK293 cells after 3 mins by scintillation counting
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 505.61, ALogP 4.82, HBA 6, HBD 1, PSA 77.46, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1
InChIKey: SETFNECMODOHTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibitory activity against human recombinant mitochondrial isozyme CA VB
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 385.85, ALogP 2.27, HBA 4, HBD 3, PSA 122.12, QED 0.64
Compound (SMILES): COc1ccc(C=C(C#N)C#N)cc1
InChIKey: UOHFCPXBKJPCAD-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 184.2, ALogP 2.13, HBA 3, HBD 0, PSA 56.81, QED 0.66
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C
InChIKey: PBJUNZJWGZTSKL-MRXNPFEDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of GAT1 in mouse D8 cells assessed as [3H]GABA transport by liquid scintillation counting
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 375.56, ALogP 5.04, HBA 4, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
InChIKey: IKBKZGMPCYNSLU-RGVLZGJSSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human HTR7 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 802.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 301.39, ALogP 2.81, HBA 3, HBD 4, PSA 85.29, QED 0.27
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
InChIKey: IQVRBWUUXZMOPW-PKNBQFBNSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.44, ALogP 2.12, HBA 8, HBD 0, PSA 80.28, QED 0.65
Compound (SMILES): N#CC(C#N)=Cc1ccc([N+](=O)[O-])c(O)c1
InChIKey: DUQADSPERJRQBW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 215.17, ALogP 1.73, HBA 5, HBD 1, PSA 110.95, QED 0.46
Compound (SMILES): CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12
InChIKey: PRIGRJPRGZCFAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Protein kinase PIM-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.33, ALogP 3.67, HBA 3, HBD 2, PSA 61.8, QED 0.76
Compound (SMILES): N#CC(C#N)=C(N)/C(C#N)=C/c1ccc(O)cc1
InChIKey: DXVJRTIPBNBLLB-BJMVGYQFSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 236.23, ALogP 1.56, HBA 5, HBD 2, PSA 117.62, QED 0.6
Compound (SMILES): COc1cc(/N=c2\ssnc2Cl)cc(OC)c1OC
InChIKey: RFUGMMCRDMJZMS-QBFSEMIESA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 55300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 318.81, ALogP 3.12, HBA 7, HBD 0, PSA 52.94, QED 0.81
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1
InChIKey: BTGNGJJLZOIYID-UHFFFAOYSA-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 434.47, ALogP 2.25, HBA 6, HBD 3, PSA 138.87, QED 0.45
Compound (SMILES): Clc1ccc(N2CCN(Cc3cc4ccccn4n3)CC2)cc1
InChIKey: DTRXURJDKOYCCD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2L receptor E181V/I183S mutant expressed in HEK293 cells
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: RGOVYLWUIBMPGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 293.41, ALogP 3.77, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(N)=S
InChIKey: ZGHQGWOETPXKLY-XVNBXDOJSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 220.25, ALogP 1.29, HBA 4, HBD 3, PSA 90.27, QED 0.3
Compound (SMILES): N#CC(C#N)=Cc1cc(O)c(O)c(O)c1
InChIKey: YZOFLYUAQDJWKV-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 202.17, ALogP 1.23, HBA 5, HBD 3, PSA 108.27, QED 0.47
Compound (SMILES): COc1cc(C=C(C#N)C#N)cc(O)c1O
InChIKey: DWZFIFZYMHNRRV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 216.2, ALogP 1.54, HBA 5, HBD 2, PSA 97.27, QED 0.58
Compound (SMILES): N#CC(C#N)=Cc1ccc(O)c(O)c1
InChIKey: VTJXFTPMFYAJJU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 186.17, ALogP 1.53, HBA 4, HBD 2, PSA 88.04, QED 0.51
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1
InChIKey: DXPOSRCHIDYWHW-UHFFFAOYSA-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 339.39, ALogP -0.24, HBA 6, HBD 4, PSA 103.29, QED 0.49
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UQRORFVVSGFNRO-UTINFBMNSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human GAA using 4-methylumbelliferyl-alpha-D-glucopyranoside as substrate preincubated for 45 min followed by substrate addition and measured after 30 min by fluorescence spectrophotometer analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): OC[C@H]1NC[C@@H](O)[C@@H]1O
InChIKey: OQEBIHBLFRADNM-UOWFLXDJSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase assessed as glucose release by Glucose B-test
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O
InChIKey: MZOPWQKISXCCTP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.39, ALogP 4.42, HBA 3, HBD 1, PSA 67.81, QED 0.78
Compound (SMILES): Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O
InChIKey: RYBJORHCUPVNMB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 356.51, ALogP 3.62, HBA 4, HBD 4, PSA 64.52, QED 0.33
Compound (SMILES): CNCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1
InChIKey: WDKXLLJDNUBYCY-UHFFFAOYSA-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 = 28000.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.39, ALogP 2.57, HBA 5, HBD 1, PSA 64.63, QED 0.62