lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3ccccc3O)cc2c1
InChIKey: JPGNPKIYCTXJPG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Activity against Human Serine Protease Trypsin
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 251.29, ALogP 2.82, HBA 2, HBD 4, PSA 85.89, QED 0.42
Compound (SMILES): CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1
InChIKey: HWKROQUZSKPIKQ-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Binding affinity towards 5-hydroxytryptamine 1F receptor (human cloned receptor) in CHO cells using [3H]5-HT as radioligand.
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 352.5, ALogP 2.67, HBA 4, HBD 1, PSA 60.85, QED 0.88
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)CC1
InChIKey: PRZPXKIXNNNNCD-DJICYOIISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity towards D2-dopaminergic receptor using [3H]NMSP as radioligand
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 425.62, ALogP 3.93, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: ATEAASNFYTUARU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 256.31, ALogP 0.92, HBA 6, HBD 2, PSA 97.97, QED 0.8
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in HEK cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): Nc1nc2[nH]cnc2c(=S)[nH]1
InChIKey: WYWHKKSPHMUBEB-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 p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 167.2, ALogP 0.6, HBA 4, HBD 3, PSA 83.38, QED 0.5
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@]3(C)O
InChIKey: UIYKUTOPDMMXAX-BEFAXECRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from rat SERT
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 277.37, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): NC(=O)CCC/N=C(\c1ccc(Cl)cc1)c1cc(F)ccc1O
InChIKey: IBALRBWGSVJPAP-HEHNFIMWSA-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 334.78, ALogP 3.29, HBA 3, HBD 2, PSA 75.68, QED 0.63
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@H]3N
InChIKey: DAKGDRVNCPHAPY-RDTXWAMCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human Dopamine receptor D2A
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 262.36, ALogP 2.8, HBA 2, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIKey: DSLPMJSGSBLWRE-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 309.34, ALogP 1.64, HBA 5, HBD 1, PSA 99.6, QED 0.67
Compound (SMILES): C=C(c1ccccc1OCc1cccc(Cl)c1)n1ccnc1
InChIKey: WHPAGCJNPTUGGD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 310.78, ALogP 4.63, HBA 3, HBD 0, PSA 27.05, QED 0.69
Compound (SMILES): Cn1cc(C(F)(F)F)nc1-c1ccc(OCC(O)CNCCOc2ccc(O)c(C(N)=O)c2)cc1
InChIKey: GKJZEKSHCJELPL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]-CGP12177 from human beta1 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 494.47, ALogP 2.32, HBA 8, HBD 4, PSA 131.86, QED 0.3
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2CCCN[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: FCDRFVCGMLUYPG-ROUUACIJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]- Substance P from human Neurokinin 1 (hNK1) receptor expressed in CHO cells
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 403.37, ALogP 5.73, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: WIKYUJGCLQQFNW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.95, ALogP 4.58, HBA 4, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O
InChIKey: KJHKTHWMRKYKJE-SUGCFTRWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1-dependent accumulation of calcein-AM expressed in MDCK2 cells
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 628.81, ALogP 4.33, HBA 5, HBD 4, PSA 120, QED 0.2
Compound (SMILES): COc1cc(CCN)cc(OC)c1OC
InChIKey: RHCSKNNOAZULRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Effect on phosphoinositide hydrolysis in NIH 3T3 fibroblast 5-hydroxytryptamine 2A receptor
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 211.26, ALogP 1.21, HBA 4, HBD 1, PSA 53.71, QED 0.8
Compound (SMILES): CCN(CC)C/C=C/c1nc(O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1C
InChIKey: BPLTVYXMXOYIBK-DHZHZOJOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Brutons tyrosine kinase
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 484.43, ALogP 6.54, HBA 6, HBD 2, PSA 66.21, QED 0.31
Compound (SMILES): O=C(O)/C=C/c1ccc(O)c(O)c1
InChIKey: QAIPRVGONGVQAS-DUXPYHPUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped-flow CO2 hydration assay
Measurement: Ki = 7870 nM (pChEMBL 5.099999904632568)
Descriptors: MW 180.16, ALogP 1.2, HBA 3, HBD 3, PSA 77.76, QED 0.47
Compound (SMILES): CC(=O)NO
InChIKey: RRUDCFGSUDOHDG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 75.07, ALogP -0.49, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CO[C@@]1(C)c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: JVZCJQBRRXZMQR-UZLBHIALSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from rat SERT
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 291.39, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CO[C@]1(C)c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: JVZCJQBRRXZMQR-OXQOHEQNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from rat SERT
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 291.39, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: JRFZSUMZAUHNSL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67615 nM (pChEMBL 4.170000076293945)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): O=C(NCCO[N+](=O)[O-])c1cccnc1
InChIKey: LBHIOVVIQHSOQN-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 211.18, ALogP 0.02, HBA 5, HBD 1, PSA 94.36, QED 0.42
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12
InChIKey: OUGIDAPQYNCXRA-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.3, ALogP 4.61, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12
InChIKey: VFMMPHCGEFXGIP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of pheophorbide-A preincubated for 30 mins before pheophorbide-A addition measured after 120 mins by flow cytometry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 272.3, ALogP 4.61, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
InChIKey: FWGXLJYMZWCJJV-RCEFDBTISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibition of electrically induced contractions
Measurement: IC50 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 783.88, ALogP -0.67, HBA 10, HBD 10, PSA 295.45, QED 0.07
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)c2c(O)ccc(O)c21
InChIKey: VBHKTXLEJZIDJF-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of RAD52 (unknown origin) assessed as effect on RAD52-mediated annealing of complementary oligonucleotides using T-28 ssDNA substrate by FRET assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 272.21, ALogP 1.28, HBA 6, HBD 4, PSA 115.06, QED 0.36
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CCC)c1=O
InChIKey: UQGGPCQNHJCOPS-PKNBQFBNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus [3H]CCPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 412.49, ALogP 2.9, HBA 8, HBD 0, PSA 80.28, QED 0.57
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(O)c2C1
InChIKey: SWQROGXQGSMWNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 428.57, ALogP 3.9, HBA 5, HBD 1, PSA 70.08, QED 0.5
Compound (SMILES): CCCN(CCC)C1COc2cccc(OC)c2C1
InChIKey: GOWYIQOIWRLZLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and globus pallidus
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 263.38, ALogP 3.12, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): C=CC=O
InChIKey: HGINCPLSRVDWNT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 56.06, ALogP 0.37, HBA 1, HBD 0, PSA 17.07, QED 0.31
Compound (SMILES): Cn1cc(CCN)c2c3c(ccc21)OCCC3
InChIKey: CCGPJPFGXFZHAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibitory constant determined against cloned human 5-hydroxytryptamine 2A receptor using with [125I]- DOI radioligand
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 230.31, ALogP 2, HBA 3, HBD 1, PSA 40.18, QED 0.86
Compound (SMILES): CCN(CC)CCOc1ccc(Cc2ccccc2)cc1
InChIKey: NFIXBCVWIPOYCD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.41, ALogP 4, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: AGCJNWSEWOWGRS-DDDALXFXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 7.32 nM (pChEMBL 8.130000114440918)
Descriptors: MW 554.78, ALogP 1.73, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ISZYFLVJJCPYGN-NFPQMFLLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 527.75, ALogP 1.97, HBA 8, HBD 4, PSA 116.32, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1ccccc1
InChIKey: NGBKFLTYGSREKK-ANYOKISRSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human mu-calpain
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 382.46, ALogP 2.86, HBA 4, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCNC1
InChIKey: CIRSPTXGPFAXRE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 198.27, ALogP 2.54, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): NCCc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: CRBUBLCOTKWRPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibitory constant determined against cloned human 5-hydroxytryptamine 2A receptor using with [125I]- DOI radioligand
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 216.28, ALogP 1.99, HBA 2, HBD 2, PSA 51.04, QED 0.81
Compound (SMILES): Cc1cccc(O)c1-c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: QQYBSVWWEQVBIX-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 341.45, ALogP 5.12, HBA 2, HBD 1, PSA 23.47, QED 0.66
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: GOFNEDUSCHPEBQ-RGUAOFKASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Mus musculus
UniProt: Q60613
Assay: Displacement of [3H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine from mouse recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 352.78, ALogP -0.45, HBA 8, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: VIXCVSNTFYSXDO-DPNDMPAOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]- AB-MECA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 4.13 nM (pChEMBL 8.380000114440918)
Descriptors: MW 493.31, ALogP 1.32, HBA 8, HBD 4, PSA 116.32, QED 0.4
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIKey: INVTYAOGFAGBOE-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.42, ALogP 3.34, HBA 5, HBD 3, PSA 106.34, QED 0.57
Compound (SMILES): Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65
InChIKey: BTXNYTINYBABQR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 504.45, ALogP 5.08, HBA 8, HBD 6, PSA 155.52, QED 0.12
Compound (SMILES): CCCN(CCC)C1COc2cccc(O)c2C1
InChIKey: QPVJRLOTNHJYTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 249.35, ALogP 2.82, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@@H]3N
InChIKey: DAKGDRVNCPHAPY-KDOFPFPSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 262.36, ALogP 2.8, HBA 2, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: QTMMGCYGCFXBFI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal membrane
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 386.41, ALogP 1.84, HBA 7, HBD 2, PSA 119.21, QED 0.61
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIKey: NQRKKQKMTGLNOZ-XBWDGYHZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human cloned CA9 by stopped-flow CO2 hydration method
Measurement: Ki = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 338.38, ALogP -0.82, HBA 7, HBD 2, PSA 118.34, QED 0.69
Compound (SMILES): CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1
InChIKey: JOATXPAWOHTVSZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.5, ALogP 2.89, HBA 5, HBD 3, PSA 90.9, QED 0.57
Compound (SMILES): NC1CCc2cc(O)c(O)cc2C1
InChIKey: ASXGAOFCKGHGMF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 179.22, ALogP 0.91, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: WBWFIUAVMCNYPG-BQYQJAHWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.78, ALogP 1.79, HBA 6, HBD 0, PSA 61.82, QED 0.72
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CC2
InChIKey: BGOQGUHWXBGXJW-RHSMWYFYSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q04400
Assay: Effective concentration against adenylate cyclase
Measurement: EC50 = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 267.33, ALogP 2.65, HBA 3, HBD 3, PSA 52.49, QED 0.64
Compound (SMILES): CN1CCN(c2nc3cc(C(F)(F)F)ccc3n3cccc23)CC1
InChIKey: LXFHSCDLMBZYKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 334.35, ALogP 3.26, HBA 4, HBD 0, PSA 23.78, QED 0.68
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2c1SCCC2
InChIKey: HTWFXPCUFWKXOP-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 = 6598.7 nM (pChEMBL 5.179999828338623)
Descriptors: MW 295.45, ALogP 2.85, HBA 4, HBD 2, PSA 41.49, QED 0.88
Compound (SMILES): COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
InChIKey: OGHNVEJMJSYVRP-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P57789
Assay: Inhibition of of TREK2 (unknown origin) expressed in oocytes assessed as reduction in channel currents
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 406.48, ALogP 3.74, HBA 5, HBD 3, PSA 75.74, QED 0.35
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3ccccc3O)cc2c1
InChIKey: JPGNPKIYCTXJPG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human alpha-thrombin catalytic activity.
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 251.29, ALogP 2.82, HBA 2, HBD 4, PSA 85.89, QED 0.42
Compound (SMILES): CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1
InChIKey: HWKROQUZSKPIKQ-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor (human cloned receptor) in HEK 293 cells using [3H]ketanserin as radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 352.5, ALogP 2.67, HBA 4, HBD 1, PSA 60.85, QED 0.88
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)CC1
InChIKey: PRZPXKIXNNNNCD-DJICYOIISA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of binding of [125I]-8-OH-PIPAT ligand to 5-hydroxytryptamine 1A receptor of rat hippocampal homogenates
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 425.62, ALogP 3.93, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): Nc1nc2[nH]cnc2c(=S)[nH]1
InChIKey: WYWHKKSPHMUBEB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA)
Measurement: IC50 = 21687 nM (pChEMBL 4.659999847412109)
Descriptors: MW 167.2, ALogP 0.6, HBA 4, HBD 3, PSA 83.38, QED 0.5
Compound (SMILES): NC(=O)CCC/N=C(\c1ccc(Cl)cc1)c1cc(F)ccc1O
InChIKey: IBALRBWGSVJPAP-HEHNFIMWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.78, ALogP 3.29, HBA 3, HBD 2, PSA 75.68, QED 0.63
Compound (SMILES): NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIKey: DSLPMJSGSBLWRE-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Tested for the inhibitory activity against Estrone Sulfatase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 309.34, ALogP 1.64, HBA 5, HBD 1, PSA 99.6, QED 0.67
Compound (SMILES): C=C(c1ccccc1OCc1cccc(Cl)c1)n1ccnc1
InChIKey: WHPAGCJNPTUGGD-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.78, ALogP 4.63, HBA 3, HBD 0, PSA 27.05, QED 0.69
Compound (SMILES): Cn1cc(C(F)(F)F)nc1-c1ccc(OCC(O)CNCCOc2ccc(O)c(C(N)=O)c2)cc1
InChIKey: GKJZEKSHCJELPL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta1 adrenoceptor expressed in HEK293T cell membranes
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 494.47, ALogP 2.32, HBA 8, HBD 4, PSA 131.86, QED 0.3
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2CCCN[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: FCDRFVCGMLUYPG-ROUUACIJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Tested for inhibition of human Neurokinin Tachykinin receptor 2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.37, ALogP 5.73, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: WIKYUJGCLQQFNW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.95, ALogP 4.58, HBA 4, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O
InChIKey: KJHKTHWMRKYKJE-SUGCFTRWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild-type HIV1 BH10 protease expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 628.81, ALogP 4.33, HBA 5, HBD 4, PSA 120, QED 0.2
Compound (SMILES): COc1cc(CCN)cc(OC)c1OC
InChIKey: RHCSKNNOAZULRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Effect on phosphoinositide hydrolysis in NIH 3T3 fibroblast 5-hydroxytryptamine 2C receptor
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 211.26, ALogP 1.21, HBA 4, HBD 1, PSA 53.71, QED 0.8
Compound (SMILES): CCN(CC)C/C=C/c1nc(O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1C
InChIKey: BPLTVYXMXOYIBK-DHZHZOJOSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of IL-2-inducible T-cell kinase (Itk kinase) was measured using DELFIA (dissociation enhanced lanthanide fluoroimmunoassay)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.43, ALogP 6.54, HBA 6, HBD 2, PSA 66.21, QED 0.31
Compound (SMILES): O=C(O)/C=C/c1ccc(O)c(O)c1
InChIKey: QAIPRVGONGVQAS-DUXPYHPUSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 by stopped-flow CO2 hydration assay
Measurement: Ki = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 180.16, ALogP 1.2, HBA 3, HBD 3, PSA 77.76, QED 0.47
Compound (SMILES): CC(=O)NO
InChIKey: RRUDCFGSUDOHDG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 75.07, ALogP -0.49, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): O=C(NCCO[N+](=O)[O-])c1cccnc1
InChIKey: LBHIOVVIQHSOQN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 211.18, ALogP 0.02, HBA 5, HBD 1, PSA 94.36, QED 0.42
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12
InChIKey: OUGIDAPQYNCXRA-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 272.3, ALogP 4.61, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12
InChIKey: VFMMPHCGEFXGIP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Hoechst 33342 preincubated for 30 mins before Hoechst 33342 addition measured after 120 mins by fluorescence assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 272.3, ALogP 4.61, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
InChIKey: FWGXLJYMZWCJJV-RCEFDBTISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta-opioid receptor in mouse vasa deferens assessed as inhibition of electrically induced contractions
Measurement: IC50 = 0.147 nM (pChEMBL 9.829999923706055)
Descriptors: MW 783.88, ALogP -0.67, HBA 10, HBD 10, PSA 295.45, QED 0.07
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)c2c(O)ccc(O)c21
InChIKey: VBHKTXLEJZIDJF-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated aggregation of TTR V30M mutant (unknown origin) expressed in Escherichia coli pretreated for 30 mins at pH 7 followed by protein dilution in acetate buffer and further incubated for 96 hrs at pH 4.6 by thioflavin-T fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.21, ALogP 1.28, HBA 6, HBD 4, PSA 115.06, QED 0.36
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CCC)c1=O
InChIKey: UQGGPCQNHJCOPS-PKNBQFBNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding Affinity for adenosine A2A receptor expressed in HEK293 cells compared to [3H]CGS-21680
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 412.49, ALogP 2.9, HBA 8, HBD 0, PSA 80.28, QED 0.57
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(O)c2C1
InChIKey: SWQROGXQGSMWNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 428.57, ALogP 3.9, HBA 5, HBD 1, PSA 70.08, QED 0.5
Compound (SMILES): CCCN(CCC)C1COc2cccc(OC)c2C1
InChIKey: GOWYIQOIWRLZLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 263.38, ALogP 3.12, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): Cn1cc(CCN)c2c3c(ccc21)OCCC3
InChIKey: CCGPJPFGXFZHAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 230.31, ALogP 2, HBA 3, HBD 1, PSA 40.18, QED 0.86
Compound (SMILES): CCN(CC)CCOc1ccc(Cc2ccccc2)cc1
InChIKey: NFIXBCVWIPOYCD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.41, ALogP 4, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: AGCJNWSEWOWGRS-DDDALXFXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Mus musculus
UniProt: Q60613
Assay: Displacement of [3H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine from mouse recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 554.78, ALogP 1.73, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ISZYFLVJJCPYGN-NFPQMFLLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]-CGS- 21680 binding to human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 527.75, ALogP 1.97, HBA 8, HBD 4, PSA 116.32, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1ccccc1
InChIKey: NGBKFLTYGSREKK-ANYOKISRSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of pig erythrocyte mu-calpain by fluorometric assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 382.46, ALogP 2.86, HBA 4, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCNC1
InChIKey: CIRSPTXGPFAXRE-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 198.27, ALogP 2.54, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): NCCc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: CRBUBLCOTKWRPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibitory constant against cloned human 5-hydroxytryptamine 2B receptor using with [125I]- DOI radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 216.28, ALogP 1.99, HBA 2, HBD 2, PSA 51.04, QED 0.81
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: GOFNEDUSCHPEBQ-RGUAOFKASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 352.78, ALogP -0.45, HBA 8, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: VIXCVSNTFYSXDO-DPNDMPAOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Stimulation of [35S]GTP-gamma-S, binding to human adenosine A1 receptor
Measurement: EC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 493.31, ALogP 1.32, HBA 8, HBD 4, PSA 116.32, QED 0.4
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIKey: INVTYAOGFAGBOE-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.42, ALogP 3.34, HBA 5, HBD 3, PSA 106.34, QED 0.57
Compound (SMILES): Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65
InChIKey: BTXNYTINYBABQR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 504.45, ALogP 5.08, HBA 8, HBD 6, PSA 155.52, QED 0.12
Compound (SMILES): CCCN(CCC)C1COc2cccc(O)c2C1
InChIKey: QPVJRLOTNHJYTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit [3H]-8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat cortical membranes
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 249.35, ALogP 2.82, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@@H]3N
InChIKey: DAKGDRVNCPHAPY-KDOFPFPSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 262.36, ALogP 2.8, HBA 2, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: QTMMGCYGCFXBFI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from membranes of CHO cells stably transfected with the rat adenosine A3 receptor cDNA
Measurement: Ki = 75700 nM (pChEMBL 4.119999885559082)
Descriptors: MW 386.41, ALogP 1.84, HBA 7, HBD 2, PSA 119.21, QED 0.61
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIKey: NQRKKQKMTGLNOZ-XBWDGYHZSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of catalytic domain of human cloned CA12 by stopped-flow CO2 hydration method
Measurement: Ki = 1875 nM (pChEMBL 5.730000019073486)
Descriptors: MW 338.38, ALogP -0.82, HBA 7, HBD 2, PSA 118.34, QED 0.69
Compound (SMILES): CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1
InChIKey: JOATXPAWOHTVSZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.5, ALogP 2.89, HBA 5, HBD 3, PSA 90.9, QED 0.57
Compound (SMILES): NC1CCc2cc(O)c(O)cc2C1
InChIKey: ASXGAOFCKGHGMF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 179.22, ALogP 0.91, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: WBWFIUAVMCNYPG-BQYQJAHWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 330.78, ALogP 1.79, HBA 6, HBD 0, PSA 61.82, QED 0.72
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CC2
InChIKey: BGOQGUHWXBGXJW-RHSMWYFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 267.33, ALogP 2.65, HBA 3, HBD 3, PSA 52.49, QED 0.64
Compound (SMILES): CN1CCN(c2nc3cc(C(F)(F)F)ccc3n3cccc23)CC1
InChIKey: LXFHSCDLMBZYKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 97723.72 nM (pChEMBL 4.010000228881836)
Descriptors: MW 334.35, ALogP 3.26, HBA 4, HBD 0, PSA 23.78, QED 0.68
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2c1SCCC2
InChIKey: HTWFXPCUFWKXOP-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 295.45, ALogP 2.85, HBA 4, HBD 2, PSA 41.49, QED 0.88
Compound (SMILES): COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
InChIKey: OGHNVEJMJSYVRP-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P57789
Assay: Inhibition of of TREK2 (unknown origin) expressed in HEK293 cells assessed as reduction in channel currents
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 406.48, ALogP 3.74, HBA 5, HBD 3, PSA 75.74, QED 0.35
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3ccccc3O)cc2c1
InChIKey: JPGNPKIYCTXJPG-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of human recombinant hepsin by fluorescence based assay using 65 uM BOC-Gln-Arg-Arg -AMC as substrate
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 251.29, ALogP 2.82, HBA 2, HBD 4, PSA 85.89, QED 0.42
Compound (SMILES): CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1
InChIKey: HWKROQUZSKPIKQ-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinities towards human cloned 5-hydroxytryptamine 2B receptor in HEK293 cells, using [3H]5-HT as radioligand
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 352.5, ALogP 2.67, HBA 4, HBD 1, PSA 60.85, QED 0.88
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 3.21 nM (pChEMBL 8.489999771118164)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): Nc1nc2[nH]cnc2c(=S)[nH]1
InChIKey: WYWHKKSPHMUBEB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA)
Measurement: Ki = 12258 nM (pChEMBL 4.909999847412109)
Descriptors: MW 167.2, ALogP 0.6, HBA 4, HBD 3, PSA 83.38, QED 0.5
Compound (SMILES): NC(=O)CCC/N=C(\c1ccc(Cl)cc1)c1cc(F)ccc1O
InChIKey: IBALRBWGSVJPAP-HEHNFIMWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.78, ALogP 3.29, HBA 3, HBD 2, PSA 75.68, QED 0.63
Compound (SMILES): NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIKey: DSLPMJSGSBLWRE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was tested for inhibition of human carbonic anhydrase (hCA II)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 309.34, ALogP 1.64, HBA 5, HBD 1, PSA 99.6, QED 0.67
Compound (SMILES): C=C(c1ccccc1OCc1cccc(Cl)c1)n1ccnc1
InChIKey: WHPAGCJNPTUGGD-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 310.78, ALogP 4.63, HBA 3, HBD 0, PSA 27.05, QED 0.69
Compound (SMILES): Cn1cc(C(F)(F)F)nc1-c1ccc(OCC(O)CNCCOc2ccc(O)c(C(N)=O)c2)cc1
InChIKey: GKJZEKSHCJELPL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor expressed in CHO cell membranes
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 494.47, ALogP 2.32, HBA 8, HBD 4, PSA 131.86, QED 0.3
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2CCCN[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: FCDRFVCGMLUYPG-ROUUACIJSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Tested for inhibition of human Tachykinin receptor 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.37, ALogP 5.73, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: WIKYUJGCLQQFNW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.95, ALogP 4.58, HBA 4, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O
InChIKey: KJHKTHWMRKYKJE-SUGCFTRWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 recombinant protease D30N/N88D mutant expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 628.81, ALogP 4.33, HBA 5, HBD 4, PSA 120, QED 0.2
Compound (SMILES): COc1cc(CCN)cc(OC)c1OC
InChIKey: RHCSKNNOAZULRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Activity at rat 5HT2A receptor assessed as 5-HT-stimulated IP3 accumulation
Measurement: EC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 211.26, ALogP 1.21, HBA 4, HBD 1, PSA 53.71, QED 0.8