lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: UTHMGJDXHJNITH-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 719.76, ALogP 6.81, HBA 9, HBD 2, PSA 141.39, QED 0.16
Compound (SMILES): CCOCC(=O)Nc1ccc(Cl)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: DECHRKDVEZQXQI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 688.18, ALogP 5.29, HBA 10, HBD 2, PSA 150.62, QED 0.22
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1F
InChIKey: CFMUZUVRPWGTOR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 724.64, ALogP 7.01, HBA 8, HBD 2, PSA 132.16, QED 0.14
Compound (SMILES): CCCCNC(=O)c1ccc(Cl)c(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4Cl)cc3)c2=O)c1
InChIKey: DDRMQVVVNMEVAD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 734.71, ALogP 7.05, HBA 8, HBD 2, PSA 132.16, QED 0.12
Compound (SMILES): NNC(=O)c1ccc(O)cc1
InChIKey: ZMZGIVVRBMFZSG-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 152.15, ALogP 0, HBA 3, HBD 3, PSA 75.35, QED 0.3
Compound (SMILES): O=C(Cc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)Nc1ccc(N2CCCC2=O)cc1
InChIKey: ZUSXGOOVZNWGPQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.95, ALogP 5.25, HBA 4, HBD 2, PSA 78.09, QED 0.44
Compound (SMILES): O=C(Cc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)Nc1ccc(N2CCCCC2=O)cc1
InChIKey: UFSNUSZAUNPASQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.98, ALogP 5.64, HBA 4, HBD 2, PSA 78.09, QED 0.4
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(N)cc1
InChIKey: BRBKOPJOKNSWSG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 214.25, ALogP -0.56, HBA 4, HBD 4, PSA 122.06, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1CCC(=O)OCC(CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
InChIKey: IEYBVWBXMQBTAO-VLHRWJQDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 702.85, ALogP 2, HBA 11, HBD 4, PSA 181.83, QED 0.22
Compound (SMILES): CCCCC1COC(=O)CC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
InChIKey: NHIDXNXRBZTBGE-OLYOVEGESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 659.82, ALogP 3.86, HBA 9, HBD 4, PSA 169.36, QED 0.22
Compound (SMILES): CCCCC(=O)Nc1ccc(Cl)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: CRJVMNPCUAKZTC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 686.21, ALogP 6.45, HBA 9, HBD 2, PSA 141.39, QED 0.18
Compound (SMILES): CCCCC(=O)Nc1ccc(C(F)(F)F)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: JVXHBBSLNXAWFY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 719.76, ALogP 6.81, HBA 9, HBD 2, PSA 141.39, QED 0.16
Compound (SMILES): Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
InChIKey: VACCAVUAMIDAGB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.34, ALogP 1.23, HBA 6, HBD 2, PSA 97.97, QED 0.82
Compound (SMILES): CC(=O)N(C)CC/C=C1\c2ccc(Cl)cc2CCc2cccnc21
InChIKey: JHOJSIPGICNRRG-KPSZGOFPSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity to histamine H1 receptor in rat brain membranes was evaluated using [3H]-pyrilamine as radioligand
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 340.85, ALogP 4.13, HBA 2, HBD 0, PSA 33.2, QED 0.84
Compound (SMILES): C[C@](O)(COc1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: KJMFOTCDISOHDX-INIZCTEOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]mibolerone from androgen receptor in intact rat ventral prostate cytosol by competitive binding assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 402.3, ALogP 3.52, HBA 5, HBD 2, PSA 101.7, QED 0.44
Compound (SMILES): O=C(CNC(=O)Nc1ccc(Cl)cc1)Nc1ccc(N2CCOCC2=O)cc1
InChIKey: OLBPGRQBPDNABF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.84, ALogP 2.46, HBA 4, HBD 3, PSA 99.77, QED 0.71
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2=O)cc1)c1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1
InChIKey: RBLUZNGHONXBRY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.92, ALogP 4.56, HBA 5, HBD 2, PSA 87.32, QED 0.47
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OCc4no[n+]([O-])c4C)CC3)cccc2c1=O
InChIKey: NXDKJWPLVWUKRS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to cloned human Alpha-1A adrenergic receptor in CHO cells (chinese hamster ovary cells)
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 609.68, ALogP 4.22, HBA 9, HBD 1, PSA 127.99, QED 0.18
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C3CCCCC3)N2CC2CCC(C)CC2)cc1
InChIKey: OPNCBMYHRCYEGA-STIJMGRHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 423.65, ALogP 5.37, HBA 4, HBD 0, PSA 28.07, QED 0.62
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cc(Cl)ccc2Cl)cc1F
InChIKey: WYPIMZRCEFEPBN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 792.64, ALogP 8.02, HBA 8, HBD 2, PSA 132.16, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: ZWXABXDGOJZRRU-CVKRWLMKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was determined on mu [3H]DAGO site in rat brain synaptosomes by radioreceptor assay
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 818.93, ALogP -0.51, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: ZBDBFSLZIJROBK-CVKRWLMKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was determined on mu [3H]DAGO site in rat brain synaptosomes by radioreceptor assay
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 818.93, ALogP -0.51, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C)cc1
InChIKey: UDRQJSZEYSYLFI-JMZWVCJUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was determined on mu [3H]DAGO site in rat brain synaptosomes by radioreceptor assay
Measurement: Ki = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 798.9, ALogP -1.65, HBA 11, HBD 10, PSA 310.47, QED 0.06
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)NC(=O)N2CCCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XEKDNMWGRDRXRS-UQQQWYQISA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 524.63, ALogP 4.81, HBA 7, HBD 2, PSA 121.69, QED 0.21
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OCc4no[n+]([O-])c4C#N)CC3)cccc2c1=O
InChIKey: QINUQIXOUYBPRY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to cloned human Alpha-1A adrenergic receptor in CHO cells (chinese hamster ovary cells)
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 620.67, ALogP 3.78, HBA 10, HBD 1, PSA 151.78, QED 0.18
Compound (SMILES): CCCCNC(=O)c1ccc(Cl)c(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4Cl)cc3F)c2=O)c1
InChIKey: JWYRIVABJXWPRG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 752.7, ALogP 7.19, HBA 8, HBD 2, PSA 132.16, QED 0.12
Compound (SMILES): CC(/C=C/C=C(\C)c1ccc2c(c1)C(C)(C)CO2)=C\C(=O)O
InChIKey: COEVCTWDIQBWEC-SEBRYRKESA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing RAR-beta receptor
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 298.38, ALogP 4.35, HBA 2, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): N=C(N)c1cccc(N[C@H](C(=O)Nc2ccc(N3CCCCC3=O)cc2)c2ccccc2)c1
InChIKey: PDEQARFHQBYMQI-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.54, ALogP 4.28, HBA 4, HBD 4, PSA 111.31, QED 0.32
Compound (SMILES): O=C(CCc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)Nc1ccc(N2CCOCC2=O)cc1F
InChIKey: ZRZPIJPTJQRRLE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.97, ALogP 5.02, HBA 5, HBD 2, PSA 87.32, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)Cc2ccc3[nH]c(-c4ccc(Br)s4)nc3c2)ccc1N1CCOCC1=O
InChIKey: GEIOUZHNIQBXPT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.43, ALogP 4.91, HBA 5, HBD 2, PSA 87.32, QED 0.39
Compound (SMILES): CCCCNC(=O)c1ccc(Cl)c(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: SVFINWJPPDSGLB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 714.26, ALogP 6.63, HBA 9, HBD 2, PSA 141.39, QED 0.15
Compound (SMILES): O=C(Cc1ccc2[nH]c(-c3ccc(Br)s3)nc2c1)Nc1ccc(-n2ccccc2=O)cc1
InChIKey: USIINOACWLOALU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.4, ALogP 5.39, HBA 5, HBD 2, PSA 79.78, QED 0.34
Compound (SMILES): O=C(Cc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)NCC1CCN(c2ccncc2)CC1
InChIKey: XIDQDPPMVSCHMG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.01, ALogP 4.92, HBA 5, HBD 2, PSA 73.91, QED 0.42
Compound (SMILES): CC1CC(c2ccc3[nH]c(-c4ccc(Br)s4)nc3c2)=NNC1=O
InChIKey: ZUHSHMSFEYULCI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.28, ALogP 3.91, HBA 4, HBD 2, PSA 70.14, QED 0.7
Compound (SMILES): NC(=O)CC(c1ccccc1)c1c[nH]c2c(O)nc(N)nc12
InChIKey: MGVNWVRFYLTILM-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside Phosphorylase from calf spleen at 50 mM PO4
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 297.32, ALogP 1.25, HBA 5, HBD 4, PSA 130.91, QED 0.58
Compound (SMILES): N#CCC(c1ccccc1)c1c[nH]c2c(O)nc(N)nc12
InChIKey: XOEJFHLULPTTDD-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside Phosphorylase from calf spleen at 50 mM PO4
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 279.3, ALogP 2.29, HBA 5, HBD 3, PSA 111.61, QED 0.68
Compound (SMILES): CCCCc1nc2ccccc2c2nc(-c3ccccc3)nn12
InChIKey: SDCHIFHLMZWSKY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 302.38, ALogP 4.29, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): Cc1noc(-c2ccc(C(=O)NCC3CCCC3(C)C)cc2)n1
InChIKey: AXZYARBAJJGZIL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Molar concentration required to inhibit 50% of the activating delayed-rectifier K+ current in isolated guinea pig ventricular myocytes
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 313.4, ALogP 3.6, HBA 4, HBD 1, PSA 68.02, QED 0.94
Compound (SMILES): Cc1cc(NC(=O)CCc2ccc3[nH]c(-c4ccc(Cl)s4)nc3c2)ccc1N1CCOCC1=O
InChIKey: NRTBIAQMXRWMFA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495, ALogP 5.19, HBA 5, HBD 2, PSA 87.32, QED 0.39
Compound (SMILES): NNC(=O)c1ccc(Cl)cc1
InChIKey: PKBGHORNUFQAAW-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 170.6, ALogP 0.94, HBA 2, HBD 2, PSA 55.12, QED 0.37
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OCCCO[N+](=O)[O-])CC3)cccc2c1=O
InChIKey: OTPCOGQCPMOGMX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to cloned human Alpha-1A adrenergic receptor in CHO cells (chinese hamster ovary cells)
Measurement: Ki = 0.094 nM (pChEMBL 10.029999732971191)
Descriptors: MW 600.67, ALogP 4.69, HBA 9, HBD 1, PSA 127.39, QED 0.13
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OCc4no[n+]([O-])c4C(N)=O)CC3)cccc2c1=O
InChIKey: UYZCRXKULSDXTA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to cloned human Alpha-1A adrenergic receptor in CHO cells (chinese hamster ovary cells)
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 638.68, ALogP 3.01, HBA 10, HBD 2, PSA 171.08, QED 0.16
Compound (SMILES): CC1(C)CCCC1CNC(=O)c1ccc(-c2noc(CCC(F)(F)F)n2)cc1
InChIKey: UPKVEJDPDNBYBH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Molar concentration required to inhibit 50% of the activating delayed-rectifier K+ current in isolated guinea pig ventricular myocytes
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 395.43, ALogP 4.79, HBA 4, HBD 1, PSA 68.02, QED 0.76
Compound (SMILES): CC1(C)CCCC1CNC(=O)c1ccc(-c2nc(CC3CC3)no2)cc1
InChIKey: VUAVVASOIWWPDG-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Molar concentration required to inhibit 50% of the activating delayed-rectifier K+ current in isolated guinea pig ventricular myocytes
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 353.47, ALogP 4.25, HBA 4, HBD 1, PSA 68.02, QED 0.84
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: KPKLKHNZIHLGRE-GIIACPISSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was determined on mu [3H]DAGO site in rat brain synaptosomes by radioreceptor assay
Measurement: Ki = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 758.83, ALogP -2.94, HBA 11, HBD 11, PSA 329.92, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: KBGUFGVECJWCMH-VLQQNCFDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was determined on mu [3H]DAGO site in rat brain synaptosomes by radioreceptor assay
Measurement: Ki = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 754.84, ALogP -1.53, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2Br)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: ANYZBXXMSODYCE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 730.66, ALogP 6.56, HBA 9, HBD 2, PSA 141.39, QED 0.18
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)c3ccccc3)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: JHSYCEYHQGMVCC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 767.8, ALogP 7.72, HBA 9, HBD 2, PSA 141.39, QED 0.13
Compound (SMILES): COC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)C(C)(C)CCS3)cc1
InChIKey: HAPXDMSFBDESOL-FYWRMAATSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing RAR-beta receptor
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 352.5, ALogP 5.81, HBA 3, HBD 0, PSA 26.3, QED 0.52
Compound (SMILES): CCCCC(=O)c1ccc(Cl)c(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: NBQPMNATMOGLNT-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 699.24, ALogP 7.47, HBA 9, HBD 1, PSA 129.36, QED 0.14
Compound (SMILES): CCCCc1nn(-c2cc(C(=O)NCCC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: YWIJHCDHJCZLFM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 700.23, ALogP 6.24, HBA 9, HBD 2, PSA 141.39, QED 0.18
Compound (SMILES): CCCCc1nn(-c2cc(C(=O)NCCOC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: IPOVDWHRUSDRKN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 716.23, ALogP 5.47, HBA 10, HBD 2, PSA 150.62, QED 0.17
Compound (SMILES): CCCc1noc(-c2ccc(C(=O)NCC3CCCC3(C)C)cc2)n1
InChIKey: NDZHEZRTRXOGFW-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Molar concentration required to inhibit 50% of the activating delayed-rectifier K+ current in isolated guinea pig ventricular myocytes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 341.46, ALogP 4.25, HBA 4, HBD 1, PSA 68.02, QED 0.85
Compound (SMILES): COC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIKey: PTONYPXFMSECSH-AVUDXFIYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: In vitro inhibition of [3H]propionyl-CCK-8 binding to rat cerebral cortex membranes at Cholecystokinin type B receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 594.67, ALogP 3.95, HBA 6, HBD 3, PSA 129.83, QED 0.25
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIKey: CZJDJQPIKKCDGV-ZZXHUEHTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: In vitro inhibition of [3H]propionyl-CCK-8 binding to rat cerebral cortex membranes at Cholecystokinin type B receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.64, ALogP 3.56, HBA 6, HBD 3, PSA 129.83, QED 0.27
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)COCC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: QNOCHXNNNZISSR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 749.78, ALogP 6.44, HBA 10, HBD 2, PSA 150.62, QED 0.15
Compound (SMILES): CCCCC(=O)Nc1ccc(C(F)(F)F)c(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: AADDKLKFCNPPIE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 747.81, ALogP 7.59, HBA 9, HBD 2, PSA 141.39, QED 0.13
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1F
InChIKey: YLFAFCSDNLBEIN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 758.19, ALogP 7.37, HBA 8, HBD 2, PSA 132.16, QED 0.13
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2F)cc1F
InChIKey: JSIOYLLLTSFGGX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 741.74, ALogP 6.86, HBA 8, HBD 2, PSA 132.16, QED 0.13
Compound (SMILES): O=C(CCc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)Nc1ccc(N2CCOCC2=O)cc1
InChIKey: XCRMSONDHWBPJX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.98, ALogP 4.88, HBA 5, HBD 2, PSA 87.32, QED 0.41
Compound (SMILES): CCCCNC(=O)c1ccc(Br)c(-n2nc(CCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: CWWVFQMJNYJQKE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 744.68, ALogP 6.35, HBA 9, HBD 2, PSA 141.39, QED 0.16
Compound (SMILES): CCCCC(=O)Nc1ccc(Br)c(-n2nc(CCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: DIKNHFNGFPAMID-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 744.68, ALogP 6.95, HBA 9, HBD 2, PSA 141.39, QED 0.16
Compound (SMILES): O=C(CCc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)Nc1ccc(-n2ccccc2=O)c(F)c1
InChIKey: SMTWGERLMINIGO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.96, ALogP 5.81, HBA 5, HBD 2, PSA 79.78, QED 0.31
Compound (SMILES): C[C@@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: LKJPYSCBVHEWIU-QGZVFWFLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to Androgen receptor (unknown origin)
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 430.38, ALogP 2.88, HBA 5, HBD 2, PSA 107.26, QED 0.56
Compound (SMILES): COC(=O)CC(c1cccc(Cl)c1)c1c[nH]c2c(O)nc(N)nc12
InChIKey: VZSYNUQZHIVEOL-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside Phosphorylase from calf spleen at 50 mM PO4
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 346.77, ALogP 2.59, HBA 6, HBD 3, PSA 114.12, QED 0.63
Compound (SMILES): CN(c1ncccc1NCC1CC1)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: KKUVDQZGPPXHMY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 496.64, ALogP 3.5, HBA 6, HBD 3, PSA 110.43, QED 0.44
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCNC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XGDSISJPHWYUOB-XYPUQJIVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79266
Assay: Inhibition of [3H]propionyl-CCK-8 binding to Cholecystokinin type B receptor in bovine striatum
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 967.09, ALogP 1.02, HBA 11, HBD 11, PSA 345.38, QED 0.03
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BJGHLQVSHDFEPC-ZTTXAYQISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79266
Assay: Inhibition of [3H]propionyl-CCK-8 binding to Cholecystokinin type B receptor in bovine striatum
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 925.01, ALogP -0.15, HBA 11, HBD 11, PSA 345.38, QED 0.04
Compound (SMILES): CCNc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NC(=O)N4CCN(C)CC4)ccc3[nH]2)CC1
InChIKey: ZICISMADASVWBX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 532.69, ALogP 3.91, HBA 6, HBD 3, PSA 99.84, QED 0.43
Compound (SMILES): O=c1c2ccccc2[nH]c2ccccc12
InChIKey: FZEYVTFCMJSGMP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 195.22, ALogP 2.68, HBA 1, HBD 1, PSA 32.86, QED 0.55
Compound (SMILES): CCCCc1nc2[nH]ncc2c2nc(-c3ccc(Br)cc3)nn12
InChIKey: ZSWRTMDVMLUGQO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 371.24, ALogP 3.77, HBA 5, HBD 1, PSA 71.76, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)Cc2ccc3[nH]c(-c4ccc(Cl)s4)nc3c2)ccc1N1CCOCC1=O
InChIKey: CVKABHBQSLFBAR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.98, ALogP 4.8, HBA 5, HBD 2, PSA 87.32, QED 0.43
Compound (SMILES): O=C(Cc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)Nc1ccc(N2CCOCC2=O)cc1
InChIKey: JLXGEDHKNZOFGL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.95, ALogP 4.49, HBA 5, HBD 2, PSA 87.32, QED 0.45
Compound (SMILES): CCCc1nn(-c2cc(NC(=O)CC)ccc2Br)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: ATVSSVJXPQDMPF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 716.63, ALogP 6.17, HBA 9, HBD 2, PSA 141.39, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: VQOLDUQKUDXMRW-LWADKFIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was determined on mu [3H]DAGO site in rat brain synaptosomes by radioreceptor assay
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 807.91, ALogP -1.18, HBA 10, HBD 11, PSA 317.03, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: WCJNWJPRBIKFOI-RKPARCAKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was determined on mu [3H]DAGO site in rat brain synaptosomes by radioreceptor assay
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 794.91, ALogP -1.35, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): O=C(CCc1ccc2[nH]c(-c3ccc(Br)s3)nc2c1)NCC1CCN(c2ccncc2)CC1
InChIKey: XGOHRXQNQVENKV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.49, ALogP 5.41, HBA 5, HBD 2, PSA 73.91, QED 0.34
Compound (SMILES): O=C(CCc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)Nc1ccc(N2CCOCC2=O)c(Cl)c1
InChIKey: JKCWZKGFHCEGDT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.42, ALogP 5.53, HBA 5, HBD 2, PSA 87.32, QED 0.35
Compound (SMILES): CCNc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NS(=O)(=O)CC)ccc3[nH]2)CC1
InChIKey: OGVSYISXZXGSHB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 498.65, ALogP 3.89, HBA 6, HBD 3, PSA 110.43, QED 0.41
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(NC(=O)[C@H](Cc2ccc(S(=O)(=O)O)cc2)NC(=O)O)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MYIFBJRCKAELDY-LQWITFIISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79266
Assay: Inhibition of [3H]propionyl-CCK-8 binding to Cholecystokinin type B receptor in bovine striatum
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 987.08, ALogP 1.98, HBA 11, HBD 11, PSA 345.38, QED 0.04
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCNC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VEVCEQJKWKPPMJ-ZZTWKDBPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79266
Assay: Inhibition of [3H]propionyl-CCK-8 binding to Cholecystokinin type B receptor in bovine striatum
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 953.07, ALogP 0.63, HBA 11, HBD 11, PSA 345.38, QED 0.03
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@H]3C3CCCCC3)N2CC2CCC(C)CC2)cc1
InChIKey: OPNCBMYHRCYEGA-CZAHGJGASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 423.65, ALogP 5.37, HBA 4, HBD 0, PSA 28.07, QED 0.62
Compound (SMILES): CCCCC(=O)Nc1ccc(Br)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)C)cc3F)c2=O)c1
InChIKey: FVWOWORFCQFYEN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 716.63, ALogP 6.17, HBA 9, HBD 2, PSA 141.39, QED 0.18
Compound (SMILES): CCCCNC(=O)c1ccc(Br)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: NRYHOMBCPNRUJD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 730.66, ALogP 5.96, HBA 9, HBD 2, PSA 141.39, QED 0.18
Compound (SMILES): CCc1nc2[nH]ncc2c2nc(-c3ccccc3)nn12
InChIKey: MHWGNSVLNNQWIZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 264.29, ALogP 2.23, HBA 5, HBD 1, PSA 71.76, QED 0.6
Compound (SMILES): CCCCc1nc2[nH]ncc2c2nc(-c3ccc(CC)cc3)nn12
InChIKey: AETNYZOCDUAMMP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 320.4, ALogP 3.57, HBA 5, HBD 1, PSA 71.76, QED 0.61
Compound (SMILES): CCCCc1nc2[nH]ncc2c2nc(-c3ccc(C)cc3)nn12
InChIKey: HIZGJGZWISZREI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.37, ALogP 3.32, HBA 5, HBD 1, PSA 71.76, QED 0.63
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1O
InChIKey: LYLDPYNWDVVPIQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 358.35, ALogP 3.2, HBA 7, HBD 1, PSA 87.36, QED 0.75
Compound (SMILES): CCCCc1nc2ccccc2c2nc(-c3ccco3)nn12
InChIKey: DUVJCJZWDVLQBK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 292.34, ALogP 3.88, HBA 5, HBD 0, PSA 56.22, QED 0.57
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@H]3C3CCCCC3)N2CC2CCC(C)CC2)cc1
InChIKey: OPNCBMYHRCYEGA-WVXCJSOBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of Opioid receptor kappa 1 binding
Measurement: IC50 = 2969 nM (pChEMBL 5.53000020980835)
Descriptors: MW 423.65, ALogP 5.37, HBA 4, HBD 0, PSA 28.07, QED 0.62
Compound (SMILES): CC(C)Nc1cccnc1N(C)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1.CS(=O)(=O)O
InChIKey: HZBQDEHUUGLLOK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 391.52, ALogP 4.12, HBA 4, HBD 2, PSA 64.26, QED 0.69
Compound (SMILES): CCCCC(=O)Nc1ccc(Br)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: TVHACRDUPFKWBO-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 730.66, ALogP 6.56, HBA 9, HBD 2, PSA 141.39, QED 0.18
Compound (SMILES): N[C@](CC(c1ccccc1)c1ccccc1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: QSTDCUJNEBAZGO-KNBMTAEXSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Effect on 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in RGT cells expressing human Metabotropic glutamate receptor 3
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 339.39, ALogP 2.71, HBA 3, HBD 3, PSA 100.62, QED 0.72
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)Cc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: QZYUFPDOTMWDCQ-UZHHEQFGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was determined on mu [3H]DAGO site in rat brain synaptosomes by radioreceptor assay
Measurement: Ki = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 780.88, ALogP -1.74, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: JOXXADDFFWZHEE-JMZWVCJUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]- ]DAMGO binding to Opioid receptor mu 1 from rat brain membrane
Measurement: Ki = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 780.88, ALogP -1.44, HBA 10, HBD 9, PSA 292.45, QED 0.08
Compound (SMILES): C#C[C@]1(O)CCC2C3CCC4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)C3CC[C@@]21C
InChIKey: AIIXYCDTEGICEE-CTVCDRHFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of [125]I-Bolton Hunter Substance P([125]I-BHSP) binding to standard Tachykinin receptor 1 from rat forebrain membranes.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 439.6, ALogP 5.2, HBA 4, HBD 1, PSA 50.42, QED 0.49
Compound (SMILES): O=C(CC1CN2CCC1CC2)c1cc2ccccc2s1
InChIKey: RHJDMHSBBRFVQT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Alpha 7 nicotinic acetylcholine receptor binding activity in PC12 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 285.41, ALogP 3.82, HBA 3, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CCCCc1nc2[nH]ncc2c2nc(-c3ccc(OCC)cc3)nn12
InChIKey: BOCFELXCIAJFIY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 336.4, ALogP 3.41, HBA 6, HBD 1, PSA 80.99, QED 0.58
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3S[C@H]2c2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: PJICCNZRIOJESH-IZZNHLLZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 465.64, ALogP 6.25, HBA 6, HBD 2, PSA 52.93, QED 0.45
Compound (SMILES): C1CCC(CCCN2C3=NC[C@@H](C4CCCCC4)N3C[C@@H]2C2CCCCC2)CC1
InChIKey: KNEUVEGJEZODLS-LOSJGSFVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.67, ALogP 6.23, HBA 3, HBD 0, PSA 18.84, QED 0.53
Compound (SMILES): CC(C)C[C@@H]1CN2C(=NC[C@@H]2C)N1CC1CCC(C)CC1
InChIKey: APOUUTUFHCRHAM-ODZFXCKXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 6477 nM (pChEMBL 5.190000057220459)
Descriptors: MW 291.48, ALogP 3.6, HBA 3, HBD 0, PSA 18.84, QED 0.79
Compound (SMILES): CCCCc1nc2[nH]ncc2c2nc(-c3cccc(Cl)c3)nn12
InChIKey: GJFLKCHEPONTBP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 326.79, ALogP 3.66, HBA 5, HBD 1, PSA 71.76, QED 0.62
Compound (SMILES): CCCCc1nc2[nH]ncc2c2nc(-c3ccccc3Cl)nn12
InChIKey: HBNVBMOILJXZFZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 326.79, ALogP 3.66, HBA 5, HBD 1, PSA 71.76, QED 0.62
Compound (SMILES): CN(O)C(=O)c1cc(CC(=O)N(C)CCc2ccccc2)c2cccc(OCc3ccccc3)c2c1
InChIKey: JABBZJUXSMUGQL-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was evaluated for LTB4 receptor binding, obtained from radioligand binding assay using human intact neutrophils PMN
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 482.58, ALogP 5.12, HBA 4, HBD 1, PSA 70.08, QED 0.27
Compound (SMILES): O=C1CNC(=O)N1
InChIKey: WJRBRSLFGCUECM-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) assessed as inhibition constant by FRET assay
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 100.08, ALogP -1.17, HBA 2, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2CCCC)n1Cc1ccc(C(=O)OC)cc1
InChIKey: KPIRUMRVPGQFQD-MOHJPFBDSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 494.64, ALogP 5.27, HBA 6, HBD 0, PSA 84.74, QED 0.22
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)COCC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: MKVBRDKUMBQNQV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 716.23, ALogP 6.07, HBA 10, HBD 2, PSA 150.62, QED 0.17
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)c3ccco3)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: LOPJXNWIMDWJRO-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midbrain membrane preparations.
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 724.21, ALogP 6.94, HBA 10, HBD 2, PSA 154.53, QED 0.15
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccccc2Cl)CC1
InChIKey: SYARMMVDNAVUNT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosine A2B receptor (unknown origin)
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 424.33, ALogP 3.56, HBA 6, HBD 1, PSA 68.03, QED 0.57
Compound (SMILES): CC(C)C[C@@H]1CN2C(=NC[C@@H]2C)N1CCCC1CCCCC1
InChIKey: DEXBVTWYMLXPIG-FUHWJXTLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 5436 nM (pChEMBL 5.260000228881836)
Descriptors: MW 305.51, ALogP 4.14, HBA 3, HBD 0, PSA 18.84, QED 0.73
Compound (SMILES): CCCCc1nc2[nH]ncc2c2nc(-c3ccc(F)cc3)nn12
InChIKey: RSVAACUKXIGIGQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.34, ALogP 3.15, HBA 5, HBD 1, PSA 71.76, QED 0.63