lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)c1
InChIKey: AQNRHHRYYOZUOC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 140-186
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 404.39, ALogP 2.92, HBA 9, HBD 2, PSA 124.4, QED 0.47
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: GPHJHOZYSNRISC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 134-190
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.84, ALogP 4.05, HBA 8, HBD 2, PSA 115.17, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1)C(C)C)C(=O)NCC(N)=O
InChIKey: WLTQGLAJZYXPPJ-CYPKUTQSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity against Opioid receptor delta 1 of mouse vas deferens (MVD)
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 736.87, ALogP -0.97, HBA 9, HBD 9, PSA 263.94, QED 0.09
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: UBPNPYAOHJXLLA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 362-445
Measurement: Ki = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 471.31, ALogP 5.09, HBA 8, HBD 2, PSA 115.17, QED 0.37
Compound (SMILES): Nc1ncc2c(n1)CCC(CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1)C2
InChIKey: KXWWDDCROVDWSS-VNCAGCHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Factor Xa
Measurement: Ki > 75400 nM (pChEMBL 4.123000144958496)
Descriptors: MW 582.77, ALogP 2.73, HBA 7, HBD 3, PSA 147.38, QED 0.39
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: WUHIIHNZITXJEK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 40-96
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 402.42, ALogP 3.79, HBA 8, HBD 2, PSA 115.17, QED 0.46
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: HBBCCVGBJNRDQE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58,261 from human Adenosine A2A receptor expressed in HEK293 cells; range 122-187
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 422.84, ALogP 4.05, HBA 8, HBD 2, PSA 115.17, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCC1)C(C)C)C(=O)NCC(N)=O
InChIKey: LWCRDGJQTBYXRV-OZBSPJRCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity against Opioid receptor delta 1 of mouse vas deferens (MVD)
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 764.93, ALogP -0.19, HBA 9, HBD 9, PSA 263.94, QED 0.09
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3cccc(OC)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: LHFQFJWTQJNDSV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 114-170
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 418.42, ALogP 3.41, HBA 9, HBD 2, PSA 124.4, QED 0.45
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: MBCAQKYUCSIGAF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.48, ALogP 3.03, HBA 10, HBD 3, PSA 169.54, QED 0.31
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)CCCC1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: ZSAWKUOVPFYVFS-CQGITTKDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity against Opioid receptor delta 1 of mouse vas deferens (MVD)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 732.84, ALogP -1.96, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): C[N+]1(C)CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1
InChIKey: HYJRTXSYDAFGJK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.44, ALogP 3.6, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccccc3OC)n3nc(-c4ccco4)nc23)n1
InChIKey: SEJFSOMEWFABFC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 108-163
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 418.42, ALogP 3.41, HBA 9, HBD 2, PSA 124.4, QED 0.45
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: APLSVTYFWKNRKK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 178-310
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 456.39, ALogP 4.42, HBA 8, HBD 2, PSA 115.17, QED 0.41
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCC1)C(C)C)C(=O)NCC(N)=O
InChIKey: FHEJNILMQNUGJA-PWUPCCMPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity against Opioid receptor delta 1 of mouse vas deferens (MVD)
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 778.95, ALogP 0.2, HBA 9, HBD 9, PSA 263.94, QED 0.09
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN1CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)CC1)CCCCCCN1CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)CC1
InChIKey: VSGGKEZDDZEDSK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic receptor (M3) in rat submaxillary gland homogenates
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 959.37, ALogP 10.2, HBA 10, HBD 2, PSA 106.02, QED 0.04
Compound (SMILES): O=C(O)CN[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC1CCc2n[nH]cc2C1
InChIKey: JKYIDXULSOUUJY-SJRAPUSDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Factor Xa
Measurement: Ki = 84800 nM (pChEMBL 4.070000171661377)
Descriptors: MW 459.59, ALogP 1.64, HBA 5, HBD 4, PSA 127.42, QED 0.44
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)CCCCC1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: BAPCQJRIYSCLRO-HFQUQZICSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity against Opioid receptor delta 1 of mouse vas deferens (MVD)
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 746.86, ALogP -1.57, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: XLPDJMHOTMAAOH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 48-78
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 406.38, ALogP 3.54, HBA 8, HBD 2, PSA 115.17, QED 0.47
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: PCXPLFCLERZTBF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 419.36, ALogP 2.82, HBA 10, HBD 2, PSA 158.31, QED 0.33
Compound (SMILES): CC1(C)OC(c2ccccc2)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: OZHKBSUTUNTRTF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against progesterone receptor using human T47D breast carcinoma cell line
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 358.42, ALogP 5.74, HBA 3, HBD 1, PSA 45.05, QED 0.64
Compound (SMILES): CC(C)(O)c1cc(-c2cccc(Cl)c2)ccc1N
InChIKey: ITEDDYPYHIHWHC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against progesterone receptor using human T47D breast carcinoma cell line
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 261.75, ALogP 3.82, HBA 2, HBD 2, PSA 46.25, QED 0.81
Compound (SMILES): Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)ncc1C1CC1
InChIKey: ATOAHNRJAXSBOR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 360.4, ALogP 3.54, HBA 6, HBD 1, PSA 82.51, QED 0.6
Compound (SMILES): Sc1nc2ccccc2n1Cc1ccccc1
InChIKey: NPCKYDJGUXAGPP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 240.33, ALogP 3.37, HBA 3, HBD 1, PSA 17.82, QED 0.68
Compound (SMILES): O=C(NCC1CCc2n[nH]cc2C1)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1
InChIKey: XZSAVYJAPIZAPG-VNCAGCHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Factor Xa
Measurement: Ki > 75400 nM (pChEMBL 4.123000144958496)
Descriptors: MW 555.75, ALogP 3.08, HBA 5, HBD 3, PSA 124.26, QED 0.42
Compound (SMILES): Cc1ccc(C2=C(/C=C/C#Cc3ccc(C(=O)O)cc3)C(C)(C)CCC2)cc1
InChIKey: RBNMMKYVQJOBKR-WEVVVXLNSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonist activity of TTNPB (10 nM) function at retinoic acid receptor alpha
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 370.49, ALogP 6.26, HBA 1, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C/C=C/c3ccc(C(=O)O)cc3)ccc21
InChIKey: PGOLJNQIMGAPBE-AATRIKPKSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity towards retinoic acid receptor alpha was determined using [3H]ATRA (5 nM) as radioligand
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 348.49, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)ns1)C1CCC(O)CC1
InChIKey: HIYKPJVEMCGNEK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 303.39, ALogP 2.69, HBA 5, HBD 2, PSA 75.11, QED 0.91
Compound (SMILES): O=C(O)C[C@@H]1CCNC1
InChIKey: OUENRUZPZZFMCA-YFKPBYRVSA-N
Target: Sodium- and chloride-dependent GABA transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48066
Assay: Inhibition of human GAT3 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): COC1CCC(C(=O)Nc2nc(-c3ccccc3)ns2)CC1
InChIKey: HXMQMQOHCDLYKQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 317.41, ALogP 3.35, HBA 5, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2Cn2ccnc2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: BVTKLQRLIKZFNA-LOYHVIPDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity towards human Melanocortin 5 receptor (MC5R) using [125I]NDP-alpha-MSH as a radioligand in membranes of HEK 293 cells
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 583.14, ALogP 3.68, HBA 6, HBD 2, PSA 82.5, QED 0.33
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: IRZVHDLBAYNPCT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): CCCN(CCC)C1CCC(=C(C#Cc2ccccc2)C#Cc2ccccc2)CC1
InChIKey: DVRQBYGOXHPKHC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding Affinity was tested on the high affinity site of Dopamine receptor D4.4
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 395.59, ALogP 6.45, HBA 1, HBD 0, PSA 3.24, QED 0.53
Compound (SMILES): CCCN(CCC)C1CCC(=C(C#C[Si](C)(C)C)C#C[Si](C)(C)C)CC1
InChIKey: UKMLUIQURILEME-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding Affinity was tested on the high affinity site of Dopamine receptor D4.4
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 387.76
Compound (SMILES): c1ccc(N2CCN(CC[C@H]3CC[C@H](Nc4ncccn4)CC3)CC2)cc1
InChIKey: OUUMPVSFLSOGJZ-MXVIHJGJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: The in vitro intrinsic activity was measured at DA D2 receptor by measuring its ability to increase [3H]thymidine uptake in CHO-K1 cells transfected with the Dopamine receptor D2
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 365.52, ALogP 3.66, HBA 5, HBD 1, PSA 44.29, QED 0.85
Compound (SMILES): C#CC(C#C)=C1CCC(N(CCC)CCC)CC1
InChIKey: CFCGTXOJJUJIIE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding Affinity was tested on the high affinity site of Dopamine receptor D4.4
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 243.39, ALogP 3.61, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CCCN(CCC)C1CC=C(C#Cc2ccccc2)CC1
InChIKey: QQFDMLZEFWKHHH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding Affinity was tested on the high affinity site of Dopamine receptor D4.4
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.44, ALogP 4.64, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(N)cc1
InChIKey: KOGNIUYGXIIRNO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 81.47 nM (pChEMBL 7.090000152587891)
Descriptors: MW 444.37, ALogP 4.87, HBA 5, HBD 2, PSA 76.18, QED 0.56
Compound (SMILES): c1ccc2c(c1)-c1cccc3cccc-2c13
InChIKey: GVEPBJHOBDJJJI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 202.26, ALogP 4.49, HBA 0, HBD 0, PSA 0, QED 0.39
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: WROAGIKDBNSCJU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 49-77
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 436.86, ALogP 4.44, HBA 8, HBD 2, PSA 115.17, QED 0.42
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3cccc(OC)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: RXXQRMSOXJMVBN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 149-204
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 432.44, ALogP 3.8, HBA 9, HBD 2, PSA 124.4, QED 0.42
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccccc3OC)n3nc(-c4ccco4)nc23)n1
InChIKey: ZYQMTELMKXLVHN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 125-218
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 432.44, ALogP 3.8, HBA 9, HBD 2, PSA 124.4, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CC[C@H]2CC[C@H](Nc3ncccn3)CC2)CC1
InChIKey: HWSOAPGUROKPOX-MXVIHJGJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: The in vitro intrinsic activity was measured at DA D2 receptor by measuring its ability to increase [3H]thymidine uptake in CHO-K1 cells transfected with the Dopamine receptor D2
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 395.55, ALogP 3.67, HBA 6, HBD 1, PSA 53.52, QED 0.77
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: OWMCDZATZMOWJW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human Adenosine A3 receptor expressed in HEK cells; range 0.31-0.56
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 416.45, ALogP 4.1, HBA 8, HBD 2, PSA 115.17, QED 0.45
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)n1
InChIKey: LFIPIWLAZKCZFG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human Adenosine A3 receptor expressed in HEK cells; range 0.22-0.40
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 446.43, ALogP 3.52, HBA 10, HBD 2, PSA 133.63, QED 0.42
Compound (SMILES): S=C(NCc1ccccc1)NNc1ccccc1
InChIKey: BXIJDLFIMVLRQN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 257.36, ALogP 2.68, HBA 2, HBD 3, PSA 36.09, QED 0.58
Compound (SMILES): N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@H](Cc1ccccc1)CN2Cc1c[nH]cn1
InChIKey: OLCWFLWEHWLBTO-HSZRJFAPSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of geranylgeranyl transferase (GGT1) using Ras-CVLL as substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 489.63, ALogP 4.17, HBA 6, HBD 1, PSA 93.09, QED 0.44
Compound (SMILES): Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: DPASSLWFBPICMV-FPOVZHCZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 425.57, ALogP 4.54, HBA 5, HBD 1, PSA 49.57, QED 0.56
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: CUKROFJHIKPBQG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [3H]MRE3008-F20 binding at human Adenosine A3 receptor expressed in HEK cells; value ranges from 39-55
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 496.51, ALogP 3.42, HBA 10, HBD 3, PSA 169.54, QED 0.29
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: YSKVVKBTAXRUQS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 56-103
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 436.86, ALogP 4.44, HBA 8, HBD 2, PSA 115.17, QED 0.42
Compound (SMILES): Nc1ccccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: GXSDXKGIICWKIF-FPOVZHCZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 407.58, ALogP 4.41, HBA 5, HBD 1, PSA 49.57, QED 0.59
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: GXDMHIOIHZQMCR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 187-265
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 404.39, ALogP 2.92, HBA 9, HBD 2, PSA 124.4, QED 0.47
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: MHDGNCOMJIVSOQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 235-347
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 442.36, ALogP 3.93, HBA 8, HBD 2, PSA 115.17, QED 0.44
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: WUAXAEHITYFYHE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human Adenosine A3 receptor expressed in HEK cells; range 0.12-0.37
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 416.45, ALogP 4.18, HBA 8, HBD 2, PSA 115.17, QED 0.43
Compound (SMILES): O=C(O)c1ccc2c3c(ncnc13)-c1ccccc1C2=O
InChIKey: NARZOZMHJMTCGC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 276.25, ALogP 2.54, HBA 4, HBD 1, PSA 80.15, QED 0.58
Compound (SMILES): CCc1ccc(C2=C(/C=C/C#Cc3ccc(C(=O)O)cc3)C(C)(C)CCC2)cc1
InChIKey: BIPSRDWDLVRJIU-UXBLZVDNSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonist activity of TTNPB (10 nM) function at retinoic acid receptor alpha
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 384.52, ALogP 6.52, HBA 1, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): c1ccc(N2CCN(CC[C@H]3CC[C@H](Nc4ncccn4)CC3)CC2)nc1
InChIKey: YKCHNWKXANLFGS-WGSAOQKQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: The in vitro intrinsic activity was measured at DA D2 receptor by measuring its ability to increase [3H]thymidine uptake in CHO-K1 cells transfected with the Dopamine receptor D2
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 366.51, ALogP 3.05, HBA 6, HBD 1, PSA 57.18, QED 0.85
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: RPJWXCWBXBWFCF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 140-186
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 420.41, ALogP 3.93, HBA 8, HBD 2, PSA 115.17, QED 0.45
Compound (SMILES): CC1(C)CCCC(c2ccc(C(C)(C)C)cc2)=C1/C=C/C#Cc1ccc(C(=O)O)cc1
InChIKey: IQKSCFUBGQSAHR-YRNVUSSQSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonist activity of TTNPB (10 nM) function at retinoic acid receptor alpha
Measurement: IC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 412.57, ALogP 7.25, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)C=C2/C=C/C#Cc2ccc(C(=O)O)cc2)cc1
InChIKey: UACAJGJFJAQPLY-FNORWQNLSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonist activity of TTNPB (10 nM) function at retinoic acid receptor alpha
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 368.48, ALogP 6.04, HBA 1, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)n1
InChIKey: MWPIAGIXDKLYME-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human Adenosine A3 receptor expressed in HEK cells; range 0.21-0.28
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 418.37, ALogP 2.64, HBA 10, HBD 2, PSA 133.63, QED 0.46
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: BEIXNFXNDHJWAK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 115-161
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 470.42, ALogP 4.81, HBA 8, HBD 2, PSA 115.17, QED 0.38
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: BZTRALWFDUDZBD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 124-180
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 481.31, ALogP 4.55, HBA 8, HBD 2, PSA 115.17, QED 0.38
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: WRFYJOIKSSTMGJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human Adenosine A3 receptor expressed in HEK cells; range 3.05-3.78
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 443.25, ALogP 4.22, HBA 8, HBD 2, PSA 115.17, QED 0.43
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: JWZLANUHRXGDET-CCKFTAQKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [H][p-ClPhe4]-DPDPE from delta-type opioid receptor in Sprague-Dawley rat brain homogenates after 180 mins by scintillation counting
Measurement: IC50 = 1247 nM (pChEMBL 5.900000095367432)
Descriptors: MW 455.52, ALogP -0.9, HBA 6, HBD 6, PSA 176.64, QED 0.26
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: VSCGUBNFPMURGN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human Adenosine A3 receptor expressed in HEK cells; range 0.37-0.50
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 450.89, ALogP 4.83, HBA 8, HBD 2, PSA 115.17, QED 0.38
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: RPCXHHPLDXSEJF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 65-94
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 450.89, ALogP 4.83, HBA 8, HBD 2, PSA 115.17, QED 0.38
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: PKFRXUCKLQZSPD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 89-116
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 415.46, ALogP 3.72, HBA 8, HBD 1, PSA 103.14, QED 0.43
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: SVDLLGYVNRRWDR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human Adenosine A3 receptor expressed in HEK cells; range 0.65-1.58
Measurement: Ki = 1.01 nM (pChEMBL 9)
Descriptors: MW 401.43, ALogP 3.33, HBA 8, HBD 1, PSA 103.14, QED 0.47
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ICVHZJCIDVQQJU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 152-216
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 453.26, ALogP 3.68, HBA 8, HBD 2, PSA 115.17, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: FNOVENHZHXUETK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 244-373
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 388.39, ALogP 3.22, HBA 8, HBD 2, PSA 115.17, QED 0.49
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccccc3OC)n3nc(-c4ccco4)nc23)n1
InChIKey: BEIRGCYOTBHQCE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 156-258
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 446.47, ALogP 4.19, HBA 9, HBD 2, PSA 124.4, QED 0.38
Compound (SMILES): CCn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: GXSUORPDPIUXJS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells (95% confidence limits)
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 387.4, ALogP 2.94, HBA 8, HBD 1, PSA 103.14, QED 0.5
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ITAQPDVKHQKIHR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX binding at human Adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 433.39, ALogP 3.31, HBA 10, HBD 2, PSA 158.31, QED 0.32
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: TWURXTVPZRAVFY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 183-278
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 392.35, ALogP 3.05, HBA 8, HBD 2, PSA 115.17, QED 0.49
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: SPQHOKINAATLLJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human Adenosine A3 receptor expressed in HEK cells; range 0.61-0.84
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 484.44, ALogP 5.2, HBA 8, HBD 2, PSA 115.17, QED 0.34
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: YWIKZGGTUBVHBL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 107-172
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 434.44, ALogP 4.32, HBA 8, HBD 2, PSA 115.17, QED 0.41
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: BMCOYZDNAMZDPR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 88-165
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 495.34, ALogP 4.94, HBA 8, HBD 2, PSA 115.17, QED 0.34
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: GQNTYJRUQFVQDY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human Adenosine A3 receptor expressed in HEK cells; range 0.29-0.47
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 467.29, ALogP 4.16, HBA 8, HBD 2, PSA 115.17, QED 0.41
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: UVJDRLQYFHNJIK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 32-51
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 457.28, ALogP 4.7, HBA 8, HBD 2, PSA 115.17, QED 0.4
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: VWSPWOIXVVRAKZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 118-146
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 402.42, ALogP 3.71, HBA 8, HBD 2, PSA 115.17, QED 0.47
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: JZZSDHBUYACBNN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 199-311
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 468.46, ALogP 2.64, HBA 10, HBD 3, PSA 169.54, QED 0.33
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)n1
InChIKey: FVFSYIHQKDNCSO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human Adenosine A3 receptor expressed in HEK cells; range 0.22-0.34
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 432.4, ALogP 3.13, HBA 10, HBD 2, PSA 133.63, QED 0.44
Compound (SMILES): Fc1ccc(N2CCN(CC[C@H]3CC[C@H](Nc4ncccn4)CC3)CC2)cc1
InChIKey: FANDJZBJYJYKGY-KESTWPANSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: The in vitro intrinsic activity was measured at DA D2 receptor by measuring its ability to increase [3H]thymidine uptake in CHO-K1 cells transfected with the Dopamine receptor D2
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 383.52, ALogP 3.8, HBA 5, HBD 1, PSA 44.29, QED 0.82
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O
InChIKey: JWOGUUIOCYMBPV-GMFLJSBRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 in HEK293 cells
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 623.8, ALogP 3.07, HBA 7, HBD 3, PSA 138.84, QED 0.31
Compound (SMILES): COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(S(C)(=O)=O)cc4)n3)c2)CCOCC1
InChIKey: WSCRVCJAJAXULJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 536.63, ALogP 5.31, HBA 7, HBD 0, PSA 79.65, QED 0.3
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3cccc(OC)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: WWOJSFIUZDNCOE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 124-180
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 446.47, ALogP 4.19, HBA 9, HBD 2, PSA 124.4, QED 0.38
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN1CCC2(CC1)OC(=O)C(c1ccccc1)(c1ccccc1)O2)CCCCCCN1CCC2(CC1)OC(=O)C(c1ccccc1)(c1ccccc1)O2
InChIKey: VWEQLDJRUYNWOE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Inhibition of binding of [3H]N-methylscopolamine to Muscarinic acetylcholine receptor M4 in NG 108-15 cell homogenates
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 955.34, ALogP 10.93, HBA 10, HBD 0, PSA 84.02, QED 0.04
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN1CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1)CCCCCCN1CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1
InChIKey: YYSVGDFPWCNCAT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Inhibition of binding of [3H]N-methylscopolamine to Muscarinic acetylcholine receptor M4 in NG 108-15 cell homogenates
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 927.37, ALogP 11.99, HBA 8, HBD 0, PSA 65.56, QED 0.04
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: IFNPTXPWWYFXLK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX binding at human Adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 461.44, ALogP 4.09, HBA 10, HBD 2, PSA 158.31, QED 0.27
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: FMBRLWKPOKELMV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX binding at human Adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 447.42, ALogP 3.7, HBA 10, HBD 2, PSA 158.31, QED 0.29
Compound (SMILES): S=c1[nH]ccn1Cc1ccccc1
InChIKey: AOCFYLGZVCPZML-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibition of Dopamine beta hydroxylase.
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 190.27, ALogP 2.59, HBA 2, HBD 1, PSA 20.72, QED 0.72
Compound (SMILES): Cc1ccc2c(ccn2C[C@@H]2C/C=C/[C@H](c3ccc(CP(=O)(O)O)cc3)[C@H](CC(=O)O)C(=O)NC3(CCCCC3)C(=O)N[C@@H](CC(N)=O)C(=O)NC2)c1
InChIKey: WYANCIQWFFQARP-AZSCFGFUSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: In vitro binding affinity for Grb2 SH2 domain
Measurement: Kd = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 749.8, ALogP 3.37, HBA 7, HBD 7, PSA 230.15, QED 0.13
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)n1
InChIKey: FCRUKTDNWPIBOC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human Adenosine A3 receptor expressed in HEK cells; range 0.40-0.62
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 460.45, ALogP 3.91, HBA 10, HBD 2, PSA 133.63, QED 0.39
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: IROKGKLLWZLKKI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human Adenosine A3 receptor expressed in HEK cells; range 0.16-0.28
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 430.47, ALogP 4.49, HBA 8, HBD 2, PSA 115.17, QED 0.41
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: YWJADWXQSSUICH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human Adenosine A3 receptor expressed in HEK cells; range 3.2-4.3
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 485.34, ALogP 5.48, HBA 8, HBD 2, PSA 115.17, QED 0.33
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ZFWFVVFEJZLCTO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 67-115
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 388.39, ALogP 3.4, HBA 8, HBD 2, PSA 115.17, QED 0.49
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: ICNNXGJLOCFASJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 89-116
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 408.81, ALogP 3.57, HBA 8, HBD 2, PSA 115.17, QED 0.47
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: YNNNCAAPQRZSHQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 351-526
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 408.81, ALogP 3.57, HBA 8, HBD 2, PSA 115.17, QED 0.47
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)CC1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: WZGNAZRSYCLARN-WLYDAUPHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for its inhibitory activity towards Opioid receptor mu 1 of guinea pig ileum (GPI)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 704.78, ALogP -2.74, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): Oc1ccc(Cn2cc[nH]c2=S)cc1
InChIKey: WVWZHFJGVDNBDA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 206.27, ALogP 2.3, HBA 3, HBD 2, PSA 40.95, QED 0.74
Compound (SMILES): COc1cccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)c1
InChIKey: AQNRHHRYYOZUOC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 213-296
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 404.39, ALogP 2.92, HBA 9, HBD 2, PSA 124.4, QED 0.47
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: GPHJHOZYSNRISC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 68-105
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 422.84, ALogP 4.05, HBA 8, HBD 2, PSA 115.17, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1)C(C)C)C(=O)NCC(N)=O
InChIKey: WLTQGLAJZYXPPJ-CYPKUTQSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for its inhibitory activity towards Opioid receptor mu 1 of guinea pig ileum (GPI)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 736.87, ALogP -0.97, HBA 9, HBD 9, PSA 263.94, QED 0.09
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: UBPNPYAOHJXLLA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 25-40
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 471.31, ALogP 5.09, HBA 8, HBD 2, PSA 115.17, QED 0.37
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: WUHIIHNZITXJEK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 206-282
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 402.42, ALogP 3.79, HBA 8, HBD 2, PSA 115.17, QED 0.46
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: HBBCCVGBJNRDQE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 67-141
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 422.84, ALogP 4.05, HBA 8, HBD 2, PSA 115.17, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCC1)C(C)C)C(=O)NCC(N)=O
InChIKey: LWCRDGJQTBYXRV-OZBSPJRCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for its inhibitory activity towards Opioid receptor mu 1 of guinea pig ileum (GPI)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 764.93, ALogP -0.19, HBA 9, HBD 9, PSA 263.94, QED 0.09
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3cccc(OC)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: LHFQFJWTQJNDSV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 184-250
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 418.42, ALogP 3.41, HBA 9, HBD 2, PSA 124.4, QED 0.45
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: MBCAQKYUCSIGAF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 240-388
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 482.48, ALogP 3.03, HBA 10, HBD 3, PSA 169.54, QED 0.31
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)CCCC1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: ZSAWKUOVPFYVFS-CQGITTKDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for its inhibitory activity towards Opioid receptor mu 1 of guinea pig ileum (GPI)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 732.84, ALogP -1.96, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): C[N+]1(C)CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1
InChIKey: HYJRTXSYDAFGJK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.44, ALogP 3.6, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccccc3OC)n3nc(-c4ccco4)nc23)n1
InChIKey: SEJFSOMEWFABFC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 162-237
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 418.42, ALogP 3.41, HBA 9, HBD 2, PSA 124.4, QED 0.45