lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)NCCCCNC(=O)c1ccc(CN2CCN(CC(=O)N3c4ccccc4C(=O)Nc4cccnc43)CC2)cc1
InChIKey: BPJFLYYIRYPSDC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M3 of transfected rat A9L cells.
Measurement: Ki = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 641.77, ALogP 4.16, HBA 8, HBD 3, PSA 136.21, QED 0.28
Compound (SMILES): NCCNC(=O)c1ccc(CN2CCN(CC(=O)N3c4ccccc4C(=O)Nc4cccnc43)CC2)cc1
InChIKey: BMFWWGQJIXNFNW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M3 of transfected rat A9L cells.
Measurement: Ki = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 513.6, ALogP 1.82, HBA 7, HBD 3, PSA 123.9, QED 0.44
Compound (SMILES): NCCC(=O)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: URPRZVNWSJHUNH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M3 of transfected rat A9L cells.
Measurement: Ki = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 451.53, ALogP 0.39, HBA 7, HBD 3, PSA 123.9, QED 0.56
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sc(NC(=O)OC(C)(C)C)nc2C)c(C)c1
InChIKey: CXXAFOANWFBNRW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 375.49, ALogP 4.98, HBA 5, HBD 2, PSA 80.32, QED 0.79
Compound (SMILES): O=C(N[C@H]1COCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: FYHDYXSOJZTOJN-PGRDOPGGSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 2
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 551.5, ALogP 2.57, HBA 10, HBD 6, PSA 199.92, QED 0.19
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VYCMAAOURFJIHD-SIBOWDGYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding activity against Endothelin B receptor 0f Porcine cerebellum membranes
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 610.71, ALogP 0.83, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): Cc1cc(CCC(=O)O)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIKey: QKAUOZDTEZWAOG-JYRVWZFOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of tyrosine phosphorylation in cells expressing human VEGFR2 (Flk-1/KDR) kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 441.85, ALogP 4.16, HBA 5, HBD 4, PSA 120, QED 0.43
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNC(=O)CCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O)C(N)=O
InChIKey: NCFCVGUQIMTNNB-WGZBAJHCSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Tested for the biological activity and selectivity against NK-3 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 922.17, ALogP -0.25, HBA 10, HBD 9, PSA 302.4, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNC(=O)CCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O)C(N)=O
InChIKey: ZFMPRZDNGINSND-FVXJUOQQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Tested for the biological activity and selectivity against NK-3 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 908.14, ALogP -0.64, HBA 10, HBD 9, PSA 302.4, QED 0.05
Compound (SMILES): O=C1Nc2ncnc(Nc3ccc(F)c(Cl)c3)c2/C1=C/c1ccc[nH]1
InChIKey: GJJATVDARFZDOM-WDZFZDKYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of tyrosine phosphorylation in cells expressing human VEGFR2 (Flk-1/KDR) kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 355.76, ALogP 3.83, HBA 4, HBD 3, PSA 82.7, QED 0.62
Compound (SMILES): CS(=O)(=O)N1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: WDKADHXAXWKMLD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M3 of transfected rat A9L cells.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 415.48, ALogP 0.89, HBA 6, HBD 1, PSA 102.92, QED 0.8
Compound (SMILES): CC(=O)N1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: BRGCUQPQKZURGP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M3 of transfected rat A9L cells.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 379.42, ALogP 1.48, HBA 5, HBD 1, PSA 85.85, QED 0.85
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)s2)CC1
InChIKey: BTAVBIPIYWDCNO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]-HEAT from human Alpha-1D adrenergic receptor expressed in COS cells membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 399.56, ALogP 3.59, HBA 5, HBD 0, PSA 36.02, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN3CCCCCC3=O)s2)CC1
InChIKey: LYKQJJQHRZAFLA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]-HEAT from human Alpha-1D adrenergic receptor expressed in COS cells membranes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 413.59, ALogP 3.98, HBA 5, HBD 0, PSA 36.02, QED 0.72
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]1
InChIKey: YFDRVUYGJJBGOU-GHXNOFRVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of tyrosine phosphorylation in cells expressing human VEGFR2 (Flk-1/KDR) kinase
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 383.81, ALogP 4.45, HBA 4, HBD 3, PSA 82.7, QED 0.58
Compound (SMILES): CC(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1cnc2nc(N)nc(N)c2n1
InChIKey: SEJWECNFKLVVFC-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Concentration inhibiting GAR transformylase enzyme of Lactobacillus casei
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 453.46, ALogP 0.98, HBA 9, HBD 5, PSA 207.3, QED 0.31
Compound (SMILES): Fc1ccc(CCNCC2CCCN(CCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: FECMCOWJDSNXAS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake in HEK293 cells expressing human dopamine transporter
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 446.61, ALogP 5.48, HBA 3, HBD 1, PSA 24.5, QED 0.4
Compound (SMILES): CCc1cccc2c1S(=O)(=O)c1ccccc1O2
InChIKey: HQSRQKBSOOZLHH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 260.31, ALogP 3.19, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): O=c1[nH]nc(Cc2ccccc2)c2ccccc12
InChIKey: JUCCMEHWBGPJKS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of C-terminal His-tagged human recombinant PARP-1 (1 to 1014 residues) expressed in Sf9 insect cells incubated for 1 hr by 32P-NAD+-based filter binding assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 236.27, ALogP 2.51, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1
InChIKey: DKOQGJHPHLTOJR-WHRDSVKCSA-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 514.59, ALogP -1.04, HBA 10, HBD 2, PSA 153.92, QED 0.21
Compound (SMILES): CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C/C=C/c1ccccc1
InChIKey: YUTUVWVPLGSIDM-ICDDCOGLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 was determined in rat brain homogenate using 3- arylpropenyl-8-propionyl-DBO derivative (2)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 310.44, ALogP 3.32, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): C=CCN1CC(C)N(C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)CC1C
InChIKey: LBLDMHBSVIVJPM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Tested for agonist activity against delta opioid receptor mouse vas deferens
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 435.61, ALogP 4.54, HBA 4, HBD 1, PSA 47.02, QED 0.62
Compound (SMILES): Oc1nnc(Cc2ccc(Cl)cc2)c2ccccc12
InChIKey: NLXGCQIEVZYDRS-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 270.72, ALogP 3.58, HBA 3, HBD 1, PSA 46.01, QED 0.77
Compound (SMILES): COC(=O)C1C(c2cccc(-c3ccco3)c2)CC2CCC1N2C
InChIKey: ITEKLFIKJBIAEP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to serotonin transporter (SERT) in membranes of cells selectively expressing the human genes for SERT
Measurement: Ki = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 325.41, ALogP 3.69, HBA 4, HBD 0, PSA 42.68, QED 0.81
Compound (SMILES): O=C1OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2cccc3cccc1c23
InChIKey: HCQHFJBXXMFZHF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CS13
Assay: Inhibition of Cryptococcus neoformans thymidylate synthase
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 437.28, ALogP 6.02, HBA 4, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): O=C1OC(c2ccc(O)c(F)c2)(c2ccc(O)c(F)c2)c2cccc3cccc1c23
InChIKey: SPKXRRWGTBJOFK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CS13
Assay: Inhibition of Cryptococcus neoformans thymidylate synthase
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 404.37, ALogP 4.99, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): O=C1O/C(=C\c2ccc(Cl)cc2)c2ccccc21
InChIKey: OHRFHJYUEWVXBD-ZROIWOOFSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed as induction of intracellular calcium influx by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 256.69, ALogP 4.01, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): c1ccc(CCCN2CCCC(CNCCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: IQRFNUMAKGJEQR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake in HEK293 cells expressing human dopamine transporter
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 442.65, ALogP 5.73, HBA 3, HBD 1, PSA 24.5, QED 0.36
Compound (SMILES): CCOC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)O
InChIKey: FJENKDXEWRLENI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity for Human PPAR gamma receptor in transcriptional activation assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 384.43, ALogP 3.38, HBA 6, HBD 1, PSA 85.03, QED 0.57
Compound (SMILES): COc1cc(OC)c2c(=O)c(-c3ccccc3)coc2c1
InChIKey: CDSSYLTXYXEANW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): CN(CCOC(c1ccccc1)c1ccccc1)C1CCN(CCCc2ccccc2)CC1
InChIKey: SUFVPROIOBRYEK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake in HEK293 cells expressing human dopamine transporter
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 442.65, ALogP 5.82, HBA 3, HBD 0, PSA 15.71, QED 0.37
Compound (SMILES): CC(C)C(CC(=O)NO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: BVOSNWUHKBINDI-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory activity against thermolysin with 0.5 uM [Leu5]-enkephalin (NEN)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 361.4, ALogP 1.45, HBA 4, HBD 5, PSA 131.52, QED 0.36
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4
InChIKey: RPFYDENHBPRCTN-NRFANRHFSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Ability to inhibit calf thymus topoisomerase I when assayed in the cleavable complex formation
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 392.37, ALogP 1.81, HBA 8, HBD 1, PSA 99.88, QED 0.49
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc3c(c2)OCO3)c2nc(-c3ccco3)nn12
InChIKey: ULSNKDYWRFKLBP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of 1 uM NECA-stimulated cyclic AMP levels in human platelets
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 403.4, ALogP 2.68, HBA 10, HBD 1, PSA 118.52, QED 0.48
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCC(CC(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: AZJXZOMJEDHZHJ-PRHLXUIMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro functional NK2 activity as inhibition of guinea pig bronchoconstriction
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 699.51, ALogP 6.13, HBA 6, HBD 1, PSA 108.54, QED 0.21
Compound (SMILES): CNC(=O)CC1CCCN(C2CCN(CC[C@H](/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O
InChIKey: UITMLIVWRRGLLR-MUSODYFDSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro functional NK2 activity as inhibition of guinea pig bronchoconstriction
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 713.53, ALogP 6.39, HBA 6, HBD 1, PSA 94.55, QED 0.2
Compound (SMILES): CNC(=O)CC1CCCN(C2CCN(CC[C@@H](/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O
InChIKey: UITMLIVWRRGLLR-MOEMAVDJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro functional NK2 activity as inhibition of guinea pig bronchoconstriction
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 713.53, ALogP 6.39, HBA 6, HBD 1, PSA 94.55, QED 0.2
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21
InChIKey: YAYRUHPCXIPTID-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Inhibition of [125I]-APOBX binding to rat Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 256.26, ALogP 0.47, HBA 5, HBD 1, PSA 72.68, QED 0.72
Compound (SMILES): C#CCn1c(=O)c2[nH]cnc2n(C)c1=O
InChIKey: HTCXWSNPZFYUKL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in HEK293 cells
Measurement: Ki = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 204.19, ALogP -0.94, HBA 5, HBD 1, PSA 72.68, QED 0.61
Compound (SMILES): CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: FEBLZLNTKCEFIT-VSXGLTOVSA-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 452.49, ALogP 2.37, HBA 6, HBD 2, PSA 93.06, QED 0.67
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(OCc3ccccc3)cc2)c2nc(-c3ccco3)nn12
InChIKey: WUDQVVRYXALCCP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of 1 uM NECA-stimulated cyclic AMP levels in human platelets
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 451.49, ALogP 4.14, HBA 9, HBD 1, PSA 109.29, QED 0.39
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(OCc3ccccc3)cc2)c2nc(-c3ccco3)nn12
InChIKey: PMGPSJCSRZTJFV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of 1 uM NECA-stimulated cyclic AMP levels in human platelets
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 465.52, ALogP 4.53, HBA 9, HBD 1, PSA 109.29, QED 0.35
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(O)c(O)c2)c2nc(-c3ccco3)nn12
InChIKey: LCNBVQXGZHCINL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of 1 uM NECA-stimulated cyclic AMP levels in human platelets
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 391.39, ALogP 2.36, HBA 10, HBD 3, PSA 140.52, QED 0.39
Compound (SMILES): Nc1nc2c(cnn2Cc2ccc(OCc3ccccc3)cc2)c2nc(-c3ccco3)nn12
InChIKey: ALPXBFYOHXHXPE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of 1 uM NECA-stimulated cyclic AMP levels in human platelets
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 437.46, ALogP 3.94, HBA 9, HBD 1, PSA 109.29, QED 0.42
Compound (SMILES): COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O
InChIKey: OUJTZYPIHDYQMC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 378.43, ALogP 3.52, HBA 5, HBD 1, PSA 81.54, QED 0.68
Compound (SMILES): CN(C)CCCNc1c2c(nc3ccccc13)CCCCC2
InChIKey: MSNSHZJXNNLNOS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Compound was tested for its binding affinity towards human H1 receptor
Measurement: Ki = 7696 nM (pChEMBL 5.110000133514404)
Descriptors: MW 297.45, ALogP 3.87, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccsc2-c2ccc(F)cc2)cc1
InChIKey: DTVXNOVVMAMQNU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.42, ALogP 4.62, HBA 3, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): CN1CCCC1CCNc1c2c(nc3ccccc13)CCCCC2
InChIKey: GRWARSULWXLZOY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Compound was tested for its binding affinity towards human H1 receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 323.48, ALogP 4.4, HBA 3, HBD 1, PSA 28.16, QED 0.85
Compound (SMILES): COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1
InChIKey: BKVIWGRFRKLFIO-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 554.11, ALogP 3.74, HBA 8, HBD 2, PSA 120.19, QED 0.28
Compound (SMILES): COc1ccc(CCCN2CCC(CCC(=O)c3cc(Cl)c(N)c4c3OCCO4)CC2)cc1OC
InChIKey: UVOCSZKGWJOKNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Compound was evaluated for binding affinity against 5-hydroxytryptamine 4 receptor using radioligand binding assay using [3H]GR as radioligand
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 503.04, ALogP 5.02, HBA 7, HBD 1, PSA 83.25, QED 0.36
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCc2ccccc21
InChIKey: UHEJJZNLPMHGJA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human Dopamine receptor D4 by [3H]- YM 09151 displacement.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 369.9, ALogP 3.05, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCC(CC(=O)N3CC(O)C3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: RBAMYRNPYOAKGB-JBBXVCRQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro functional NK2 activity as inhibition of guinea pig bronchoconstriction
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 755.57, ALogP 5.84, HBA 7, HBD 1, PSA 105.99, QED 0.22
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(N2CCCC(CC(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: AZJXZOMJEDHZHJ-JVCQONLDSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro functional NK2 activity as inhibition of guinea pig bronchoconstriction
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 699.51, ALogP 6.13, HBA 6, HBD 1, PSA 108.54, QED 0.21
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)
Measurement: Ki = 1366.6 nM (pChEMBL 5.860000133514404)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): COC(=O)C1C(c2cccc(I)c2)CC2CCC1N2C
InChIKey: XUBVUMLIQBPHGD-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibitory activity against radioligand [3H]-nisoxatine binding to norepinephrine transporter (NET) in rat cortical tissue
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): C=CCN1C[C@@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@@H]1C
InChIKey: LBLDMHBSVIVJPM-LZCXECNNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of radioligand [3H]DADLE binding to rat brain Opioid receptor delta 1
Measurement: IC50 = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 435.61, ALogP 4.54, HBA 4, HBD 1, PSA 47.02, QED 0.62
Compound (SMILES): C(#Cc1c2c(nc3ccccc13)CCCCC2)CCN1CCCCC1
InChIKey: PXCSHWXWJPYMAD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Compound was tested for its binding affinity towards human H1 receptor
Measurement: Ki = 15733 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.49, ALogP 4.73, HBA 2, HBD 0, PSA 16.13, QED 0.58
Compound (SMILES): O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIKey: UHGZCRVPTZSYOB-VWLOTQADSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of Ha-ras farnesylation in DLD-1 cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 527.85, ALogP 3.71, HBA 4, HBD 0, PSA 63.38, QED 0.38
Compound (SMILES): CC(C)C(C(=O)NO)C(=O)NCCC(=O)O
InChIKey: DURGCVAHHRWVSK-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory activity against thermolysin with 0.5 uM [Leu5]-enkephalin (NEN)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 232.24, ALogP -0.65, HBA 4, HBD 4, PSA 115.73, QED 0.28
Compound (SMILES): CN(CCc1ccc(F)cc1)CC1CCCN(CCOC(c2ccccc2)c2ccccc2)C1
InChIKey: XVRWPBKYLFMIHN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake in HEK293 cells expressing human dopamine transporter
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 460.64, ALogP 5.82, HBA 3, HBD 0, PSA 15.71, QED 0.36
Compound (SMILES): Cn1c(=O)c2c(ncn2CCCCCl)n(C)c1=O
InChIKey: KQPGPPWKOYOFAY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Inhibition of [125I]-APOBX binding to rat Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 270.72, ALogP 0.45, HBA 6, HBD 0, PSA 61.82, QED 0.6
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(O)cc2)c2nc(-c3ccco3)nn12
InChIKey: HTBACUGZYGOBQR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of 1 uM NECA-stimulated cyclic AMP levels in human platelets
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 361.37, ALogP 2.26, HBA 9, HBD 2, PSA 120.29, QED 0.5
Compound (SMILES): Fc1ccc(CCN2CCCC(CNCCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: WPCCYICQOQQNOQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake in HEK293 cells expressing human dopamine transporter
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 446.61, ALogP 5.48, HBA 3, HBD 1, PSA 24.5, QED 0.4
Compound (SMILES): Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIKey: UCRHFBCYFMIWHC-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 = 21999.9 nM (pChEMBL 4.659999847412109)
Descriptors: MW 535.52, ALogP 5.42, HBA 6, HBD 0, PSA 38.74, QED 0.33
Compound (SMILES): C=CCn1c(=O)c2c(nc(-c3ccccc3)n2C)n(C)c1=O
InChIKey: DKISSNPEWQAXRA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]CGS-21680
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 296.33, ALogP 1.29, HBA 6, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): Cn1c(=O)n(CCCc2ccccc2)c(=O)c2[nH]cnc21
InChIKey: OQPVMZLXRVLYHM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]I-AB-MECA binding to human Adenosine A3 receptor
Measurement: Ki = 8650 nM (pChEMBL 5.059999942779541)
Descriptors: MW 284.32, ALogP 1.06, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): Cn1c(=O)n(CCc2ccccc2)c(=O)c2[nH]cnc21
InChIKey: FVUNKKIGHICYFX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]I-AB-MECA binding to human Adenosine A3 receptor
Measurement: Ki = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 270.29, ALogP 0.67, HBA 5, HBD 1, PSA 72.68, QED 0.76
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(N2CCCC(CC(=O)N(C)C)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: KSKVAYCSTHFCER-AJFIACAWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro functional NK2 activity as inhibition of guinea pig bronchoconstriction
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 727.56, ALogP 6.73, HBA 6, HBD 0, PSA 85.76, QED 0.18
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCC(CC(=O)N(C)C)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: KSKVAYCSTHFCER-YTJDYPNHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro functional NK2 activity as inhibition of guinea pig bronchoconstriction
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 727.56, ALogP 6.73, HBA 6, HBD 0, PSA 85.76, QED 0.18
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(N2CCCC(CC(=O)N3CCOCC3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JMBOHNIWYYCZCP-DRGNSTFBSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro functional NK2 activity as inhibition of guinea pig bronchoconstriction
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 769.6, ALogP 6.5, HBA 7, HBD 0, PSA 94.99, QED 0.18
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MSUGUYPTEWUYIP-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory activity against thermolysin with 0.5 uM [Leu5]-enkephalin (NEN)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 360.41, ALogP 0.85, HBA 4, HBD 5, PSA 137.31, QED 0.27
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: VFEZBZKVMQPXIZ-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory activity against thermolysin with 0.5 uM [Leu5]-enkephalin (NEN)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 361.4, ALogP 1.45, HBA 4, HBD 5, PSA 131.52, QED 0.28
Compound (SMILES): c1ccc2c(NCCCN3CCCC3)c3c(nc2c1)CCCCC3
InChIKey: AVBATPOOKQCBKS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Compound was tested for its binding affinity towards human H1 receptor
Measurement: Ki = 4085 nM (pChEMBL 5.389999866485596)
Descriptors: MW 323.48, ALogP 4.4, HBA 3, HBD 1, PSA 28.16, QED 0.65
Compound (SMILES): Oc1ccc(-c2cccc(-c3ccc(O)cc3)n2)cc1
InChIKey: OFPOICCBUABQMM-UHFFFAOYSA-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 263.3, ALogP 3.83, HBA 3, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): CN(C)c1ccc(-c2cnc3c(N)ncnc3n2)cc1
InChIKey: BBMVWQGQKWFSQH-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine phosphorylation in confluent IMR-32 (human neuroblastoma) cells.
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 266.31, ALogP 1.73, HBA 6, HBD 1, PSA 80.82, QED 0.76
Compound (SMILES): N#Cc1ccc(O)cc1
InChIKey: CVNOWLNNPYYEOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain by stopped-flow CO2 hydration assay
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 119.12, ALogP 1.26, HBA 2, HBD 1, PSA 44.02, QED 0.56
Compound (SMILES): C=CCN1C[C@@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C
InChIKey: KQWVAUSXZDRQPZ-OREGWCPLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Tested for agonist activity against delta opioid receptor mouse vas deferens
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 449.64, ALogP 4.85, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): CC(C)OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: XDTAJQIDTGQFQG-HYBUGGRVSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of protein kinase C epsilon expressed in Sf-9 cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 563.56, ALogP 3.81, HBA 10, HBD 5, PSA 179.69, QED 0.2
Compound (SMILES): c1ccc(CCCNC2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: CPELCYRAOXWACY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake in HEK293 cells expressing human dopamine transporter
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 428.62, ALogP 5.48, HBA 3, HBD 1, PSA 24.5, QED 0.41
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
InChIKey: ANNRUWYFVIGKHA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human CRF1 receptor expressed in CHO cells
Measurement: Kd = 0.303 nM (pChEMBL 9.520000457763672)
Descriptors: MW 380.54, ALogP 4.41, HBA 6, HBD 0, PSA 49.56, QED 0.61
Compound (SMILES): CN(CCCc1ccccc1)C1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: QYIDZGIRYRGUNF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake in HEK293 cells expressing human dopamine transporter
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 442.65, ALogP 5.82, HBA 3, HBD 0, PSA 15.71, QED 0.37
Compound (SMILES): Fc1ccc(CCNC2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: AKCNZFOHJFSRSN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake in HEK293 cells expressing human dopamine transporter
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 432.58, ALogP 5.23, HBA 3, HBD 1, PSA 24.5, QED 0.47
Compound (SMILES): c1ccc(CCCNCC2CCCN(CCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: FDTFUBJUWHYSGU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake in HEK293 cells expressing human dopamine transporter
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 442.65, ALogP 5.73, HBA 3, HBD 1, PSA 24.5, QED 0.36
Compound (SMILES): c1ccc(CN2CCC(NCCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PSNHNKLTGOOICN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake in HEK293 cells expressing human dopamine transporter
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 400.57, ALogP 5.05, HBA 3, HBD 1, PSA 24.5, QED 0.51
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCC(CC(=O)N3CCOCC3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JMBOHNIWYYCZCP-XNMHLFPNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro functional NK2 activity as inhibition of guinea pig bronchoconstriction
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 769.6, ALogP 6.5, HBA 7, HBD 0, PSA 94.99, QED 0.18
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]cnc2c1=O
InChIKey: HZPVRRDNEDXPAJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring chains.
Measurement: EC50 = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 208.22, ALogP 0.21, HBA 4, HBD 2, PSA 83.54, QED 0.76
Compound (SMILES): CCCCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: NXOILRDXHDPZAY-HYBUGGRVSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of protein kinase C epsilon expressed in Sf-9 cells
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 578.57, ALogP 2.62, HBA 11, HBD 6, PSA 191.72, QED 0.12
Compound (SMILES): O=C(N[C@@H]1CNC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)OCC2CCCCC2)c(O)c1)c1ccc(O)cc1
InChIKey: RYJIUYPHHDCWNM-YIXXDRMTSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of protein kinase C epsilon expressed in Sf-9 cells
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 618.64, ALogP 3.4, HBA 11, HBD 6, PSA 191.72, QED 0.15
Compound (SMILES): CC(C)COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: NWNXQPGNDJISRZ-HYBUGGRVSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of protein kinase C epsilon expressed in Sf-9 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 578.57, ALogP 2.48, HBA 11, HBD 6, PSA 191.72, QED 0.16
Compound (SMILES): COc1cc(Br)c2c3c1C[C@H](N)C[C@@H]3CO2
InChIKey: CLZKGXPLDDUCQZ-RNFRBKRXSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Tested for its ability to activate phospholipase C by quantification of IP3 at cloned rat 5-hydroxytryptamine 2A receptor
Measurement: EC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 284.15, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): Nc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[N+](=O)[O-]
InChIKey: OHEMBWZZEKCBAS-UUOKFMHZSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: In vitro inhibition of Adenosine kinase (AK)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 287.23, ALogP -2.18, HBA 10, HBD 5, PSA 176.89, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DFCJPPDAOZROBS-CRNKYVSFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Functional activity at the mouse melanocortin 5 receptor
Measurement: EC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 685.79, ALogP -0.58, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): O=c1[nH]c2[nH]cnc2c(=O)n1CCc1ccccc1
InChIKey: WZIAGOQSFXTMAJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]I-AB-MECA binding to human Adenosine A3 receptor
Measurement: Ki = 7510 nM (pChEMBL 5.119999885559082)
Descriptors: MW 256.26, ALogP 0.66, HBA 4, HBD 2, PSA 83.54, QED 0.72
Compound (SMILES): O=c1[nH]c2[nH]cnc2c(=O)n1C1CCCC1
InChIKey: IBCDFVYWAHQNAA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]I-AB-MECA binding to human Adenosine A3 receptor
Measurement: Ki = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 220.23, ALogP 0.53, HBA 4, HBD 2, PSA 83.54, QED 0.73
Compound (SMILES): NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GVSGUDGNTHCZHI-KQYNXXCUSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.26, ALogP -2.01, HBA 9, HBD 4, PSA 145.33, QED 0.49
Compound (SMILES): C[C@H]1O[C@@H](n2cc(I)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NTXUAWGNGBSCRS-TZQXKBMNSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human cytosolic AK
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 376.15, ALogP 0.26, HBA 7, HBD 3, PSA 106.42, QED 0.62
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MULTXXBUCOCYME-HYYMDVBZSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human recombinant adenosine kinase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 420.44, ALogP 3.62, HBA 7, HBD 3, PSA 92.43, QED 0.47
Compound (SMILES): CCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: ULGQQNXZFKHRIL-XMSQKQJNSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of protein kinase C epsilon expressed in Sf-9 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 550.52, ALogP 1.84, HBA 11, HBD 6, PSA 191.72, QED 0.18
Compound (SMILES): COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: VREDQQFDKBEALJ-DYESRHJHSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of protein kinase C epsilon expressed in Sf-9 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 536.49, ALogP 1.45, HBA 11, HBD 6, PSA 191.72, QED 0.19
Compound (SMILES): CCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: MGLBGUZLARZAOR-AUSIDOKSSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of protein kinase C epsilon expressed in Sf-9 cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 549.53, ALogP 3.42, HBA 10, HBD 5, PSA 179.69, QED 0.21
Compound (SMILES): COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: JOOTZGPUMCZHLH-XMSQKQJNSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of protein kinase C epsilon expressed in Sf-9 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 535.51, ALogP 3.03, HBA 10, HBD 5, PSA 179.69, QED 0.22
Compound (SMILES): COc1cc(C[C@@H](C)N)c(OC)cc1Br
InChIKey: FXMWUTGUCAKGQL-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-HT2A serotonin receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 274.16, ALogP 2.36, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: CXFWIZDXIZCABO-AWQADKOQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 642.45, ALogP 7.03, HBA 5, HBD 0, PSA 65.45, QED 0.21
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DFCJPPDAOZROBS-AUAHOFGGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Functional activity at the mouse melanocortin 5 receptor
Measurement: EC50 = 61.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 685.79, ALogP -0.58, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TWLWIJNPUVZDOB-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity towards adenosine A1 receptor from rat cortical membranes using [3H]DPCPX
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 483.27, ALogP 0.65, HBA 9, HBD 4, PSA 125.55, QED 0.39
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(O)cc2)c2nc(-c3ccco3)nn12
InChIKey: AXDUXMMFIPBLRQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of 1 uM NECA-stimulated cyclic AMP levels in human platelets
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 375.39, ALogP 2.65, HBA 9, HBD 2, PSA 120.29, QED 0.48
Compound (SMILES): CC(C)C(C(=O)NO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: MIQFXJKPZRPRNQ-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory activity against thermolysin with 0.5 uM [Leu5]-enkephalin (NEN)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 347.37, ALogP 1.06, HBA 4, HBD 5, PSA 131.52, QED 0.29
Compound (SMILES): CC(C)C(C(=O)NO)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FBJRJRIBPSETON-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory activity against thermolysin with 0.5 uM [Leu5]-enkephalin (NEN)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 346.39, ALogP 0.46, HBA 4, HBD 5, PSA 137.31, QED 0.28
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUCUFURZWPZEOH-TZRRMPRUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from Melanocortin 5 receptor at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.65, ALogP -0.03, HBA 5, HBD 7, PSA 210.58, QED 0.08
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCN(CCCl)CC2)c2ccccc21
InChIKey: RRPDKZUBFMKHQR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Inhibition of binding of [3H]N-Methyl-scopolamine to Muscarinic acetylcholine receptor M4 of NG108-15 cells.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 399.88, ALogP 2.17, HBA 5, HBD 1, PSA 68.78, QED 0.8
Compound (SMILES): O=C(O)c1cccc(O)c1
InChIKey: IJFXRHURBJZNAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 138.12, ALogP 1.09, HBA 2, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): Nc1nc2c(cnn2Cc2ccc(O)cc2)c2nc(-c3ccco3)nn12
InChIKey: NCUYJDMFUAXBHH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of 1 uM NECA-stimulated cyclic AMP levels in human platelets
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 347.34, ALogP 2.07, HBA 9, HBD 2, PSA 120.29, QED 0.51
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUCUFURZWPZEOH-RBZQAINGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from Melanocortin 5 receptor at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.65, ALogP -0.03, HBA 5, HBD 7, PSA 210.58, QED 0.08
Compound (SMILES): CCCn1c(=O)c2c(nc(-c3ccccc3)n2CCCl)n(CCC)c1=O
InChIKey: QITWXKORLMEMBF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 374.87, ALogP 3.09, HBA 6, HBD 0, PSA 61.82, QED 0.6