lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(-n2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2)cc1
InChIKey: KXINUWXQXWZNNY-AJQTZOPKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 571.73, ALogP 5.73, HBA 5, HBD 4, PSA 103.42, QED 0.17
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCCNC2)c(OC)c1
InChIKey: QIYOXEQGZPLGBP-SARHOQKNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 631.78, ALogP 5.49, HBA 7, HBD 4, PSA 121.88, QED 0.14
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1Cc1ccccc1)C1CCCNC1
InChIKey: DESJRSILBBZHEG-WPNNEGNSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 571.73, ALogP 5.47, HBA 5, HBD 4, PSA 103.42, QED 0.18
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCCN2)cc1
InChIKey: FAURKORJKUNELM-CZNDPXEESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 601.75, ALogP 5.62, HBA 6, HBD 4, PSA 112.65, QED 0.15
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCNCC2)c(OC)c1
InChIKey: BRFWOWNZIQIQTQ-MGBGTMOVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 631.78, ALogP 5.49, HBA 7, HBD 4, PSA 121.88, QED 0.14
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1Cc1ccccc1)C1CCNCC1
InChIKey: FRKGNEAURFFNKA-JGCGQSQUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 571.73, ALogP 5.47, HBA 5, HBD 4, PSA 103.42, QED 0.18
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1-c1ccccc1)C1CCNCC1
InChIKey: GQRRMXRDZHSZNL-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 557.7, ALogP 5.41, HBA 5, HBD 4, PSA 103.42, QED 0.19
Compound (SMILES): CCc1ccc(-n2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCNCC2)cc1
InChIKey: SXXCJMWDJJZVGN-MGBGTMOVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 585.76, ALogP 5.98, HBA 5, HBD 4, PSA 103.42, QED 0.16
Compound (SMILES): CCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCNCC2)cc1
InChIKey: PROMAYDRALXCHH-JGCGQSQUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 560.75, ALogP 5.55, HBA 5, HBD 3, PSA 87.63, QED 0.2
Compound (SMILES): Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[I-].[I-]
InChIKey: ROKHMYZUDIZPQR-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 540.84, ALogP 8.51, HBA 2, HBD 2, PSA 59.8, QED 0.1
Compound (SMILES): Cc1cc(N)c2ccccc2[n+]1CCCC/C=C/CCCC[n+]1c(C)cc(N)c2ccccc21.[I-].[I-]
InChIKey: PYCLBDXZNROUIR-CZEFNJPISA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 454.66, ALogP 5.95, HBA 2, HBD 2, PSA 59.8, QED 0.18
Compound (SMILES): Cc1cc(N)c2ccccc2[n+]1CCCCCC[n+]1c(C)cc(N)c2ccccc21
InChIKey: LINDRLLQNAMAOH-UHFFFAOYSA-P
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 400.57, ALogP 4.61, HBA 2, HBD 2, PSA 59.8, QED 0.35
Compound (SMILES): CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34C1[C@@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@@H]3[C@@H]5[C@H]1OC)[C@@H](OC)[C@H]24
InChIKey: KOWWOODYPWDWOJ-NNXCXUQRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity of Norditerpenoid Alkaloids at rat neuronal alpha7-type nicotinic acetylcholine receptor
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 694.82, ALogP 3.05, HBA 11, HBD 0, PSA 122.3, QED 0.28
Compound (SMILES): Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[I-].[I-]
InChIKey: WCIOUWDWDFOMCF-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 484.73, ALogP 6.95, HBA 2, HBD 2, PSA 59.8, QED 0.16
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CN1CCN(c2cccc3c2COCCO3)CC1
InChIKey: SMXXLLVTKPEKMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-HT 1A receptor in rat cerebral cortex membranes using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 400.48, ALogP 1.49, HBA 6, HBD 0, PSA 65.56, QED 0.72
Compound (SMILES): O=C1C2CCCN2C(=O)CN1CN1CCN(c2cccc3c2COCCO3)CC1
InChIKey: RUDZBXUCDJZWKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-HT 1A receptor in rat cerebral cortex membranes using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 400.48, ALogP 0.51, HBA 6, HBD 0, PSA 65.56, QED 0.74
Compound (SMILES): Cc1cc(N)c2ccccc2[n+]1CCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[I-].[I-]
InChIKey: FXXRSBLWTQSXHO-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human recombinant PKCalpha
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.62, ALogP 5.39, HBA 2, HBD 2, PSA 59.8, QED 0.28
Compound (SMILES): C=CCn1c(=O)c2[nH]c(-c3cc(OCC(=O)N4CCN(c5ccccc5)CC4)nn3C)nc2n(CC=C)c1=O
InChIKey: HCIZQLZOFGBZIE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 530.59, ALogP 1.39, HBA 10, HBD 1, PSA 123.28, QED 0.32
Compound (SMILES): Cc1c(COCCN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: UOINGXZXFWPPEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 1 in rat brain membranes.
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 478.85, ALogP 6.81, HBA 4, HBD 0, PSA 30.29, QED 0.35
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(C(=O)NCCC(=O)O)cc3)CC2)ccc1O
InChIKey: NERUFVRAJCROPU-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro increase in cAMP levels in Chinese hamster ovary cells expressing the human cloned beta 3 Adrenergic receptor.
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 520.61, ALogP 1.26, HBA 8, HBD 6, PSA 168.3, QED 0.24
Compound (SMILES): CCCCn1c(=O)[nH]c2nc(-c3ccc(CC(=O)O)cc3)[nH]c2c1=O
InChIKey: AEGGQHBFSYNDCU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CCPA binding to rat adenosine A1 receptor
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 342.36, ALogP 1.51, HBA 5, HBD 3, PSA 120.84, QED 0.63
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2ccc(I)cc2)[C@H]2CC[C@@H]1O2
InChIKey: UYFMSCHBODMWON-HBHIRWTLSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards Thromboxane A2 receptor/Prostaglandin receptor in human platelet membranes using [125I]- as the radioligand
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 512.38, ALogP 4.58, HBA 4, HBD 2, PSA 75.99, QED 0.26
Compound (SMILES): Cl.N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)c3cc4ccccc4[nH]3)CC1)CC2
InChIKey: VIVONNOAICGKHO-YHTQWIGQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 426.56, ALogP 4.78, HBA 3, HBD 2, PSA 71.92, QED 0.62
Compound (SMILES): Cl.N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3ccc4ccccc4c3)CC1)C2
InChIKey: QSGPKQOEFRHVCP-OULLVITASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 437.59, ALogP 5.45, HBA 3, HBD 1, PSA 56.13, QED 0.58
Compound (SMILES): Cl.N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3cc4ccccc4[nH]3)CC1)C2
InChIKey: CYWHFSXYERRILP-YHTQWIGQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 426.56, ALogP 4.78, HBA 3, HBD 2, PSA 71.92, QED 0.62
Compound (SMILES): Cl.N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccccc3)CC1)CC2
InChIKey: ZZHVRXFTAGBDQH-HPOKFRIQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 413.57, ALogP 4.69, HBA 3, HBD 1, PSA 56.13, QED 0.7
Compound (SMILES): Cl.N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3cccc4ccccc34)CC1)C2
InChIKey: JDTJZHYLLBAZBK-GJAKSKTGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 437.59, ALogP 5.45, HBA 3, HBD 1, PSA 56.13, QED 0.58
Compound (SMILES): CS(=O)(=O)c1cccc(/C=C/C(=O)N[C@H]2CC[C@H](CCN3CCc4cc(C#N)ccc4C3)CC2)c1.Cl
InChIKey: AWMRZHJPWZALJK-UCIRXCHQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 491.66, ALogP 4.1, HBA 5, HBD 1, PSA 90.27, QED 0.59
Compound (SMILES): Cl.Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: SFWYWKVSAHDQRB-HBYDGSNJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using radioligand binding assay.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(OS(C)(=O)=O)cc4CC3)CC2)cc1.Cl
InChIKey: KHAVEQOYGDJRKS-FAUUQAMASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 526.7, ALogP 4.21, HBA 6, HBD 1, PSA 84.94, QED 0.39
Compound (SMILES): Cc1cnc(-c2cccc(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(S(C)(=O)=O)cc5CC4)CC3)c2)o1.Cl
InChIKey: GBODQUGHZFYXKL-XRYPOXPXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 535.71, ALogP 4.83, HBA 6, HBD 1, PSA 92.51, QED 0.47
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(OS(C)(=O)=O)cc4CC3)CC2)c2ccccc2n1.Cl
InChIKey: FTZCQBWRLSISAD-PCHOJKRLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 535.71, ALogP 4.66, HBA 6, HBD 1, PSA 88.6, QED 0.44
Compound (SMILES): CO[C@@H]1CC2C[C@H](OC(c3ccccc3)c3ccc(Cl)cc3)CC1N2C.Cl
InChIKey: UCNVSBQROAIZQM-YEJCBSSVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from Dopamine transporter of rat caudate putamen
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 371.91, ALogP 4.7, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CO[C@@H]1CC2C[C@H](OC(c3ccccc3)c3ccccc3)CC1N2C.Cl
InChIKey: KYZSTRAQAABJLW-LDOMCPGLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from Dopamine transporter of rat caudate putamen
Measurement: IC50 = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 337.46, ALogP 4.04, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): Cc1ccc2c(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(S(C)(=O)=O)cc5CC4)CC3)ccc(F)c2n1.Cl
InChIKey: PUBSQJWAOGDYQL-XDMBHIPYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 537.7, ALogP 4.87, HBA 5, HBD 1, PSA 79.37, QED 0.49
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccc(F)cc3)CC1)CC2.Cl
InChIKey: FJWVIPORYNQKTN-AXZNLXDTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 514.66, ALogP 4.34, HBA 5, HBD 1, PSA 75.71, QED 0.42
Compound (SMILES): Cl.Nc1ccc(S(=O)(=O)n2c3ccccc3c3ccccc32)cc1
InChIKey: HJMQBMQZABZUFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Ability to displace [3H]LSD from human 5-hydroxytryptamine 6 receptor transiently expressed in COS-7 cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 322.39, ALogP 3.61, HBA 4, HBD 1, PSA 65.09, QED 0.57
Compound (SMILES): CO[C@@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C.Cl
InChIKey: VGGVUPJLXJREPN-LDOMCPGLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from Dopamine transporter of rat caudate putamen
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 373.44, ALogP 4.32, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCN(C)CCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3[C@H](C1)C2.Cl.Cl.Cl
InChIKey: IUBHLRLKTQMDFJ-ZWAFISQMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibitory concentration against Acetylcholinesterase from bovine erythrocytes
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 642.72, ALogP 9.59, HBA 5, HBD 2, PSA 53.08, QED 0.13
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCN(C)CCCCNc4c5c(nc6ccccc46)CCCC5)c3[C@H](C1)C2.Cl.Cl.Cl
InChIKey: UBRLVJXYHRSFDD-QRZWKYBCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibitory concentration against Acetylcholinesterase from bovine erythrocytes
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 608.27, ALogP 8.94, HBA 5, HBD 2, PSA 53.08, QED 0.13
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)C[C@@H]([C@]4(O)[C@@H](OC)O[C@@H](OC)[C@H]4O)CC(=O)[C@@H]3CC[C@]21C
InChIKey: ODBHOLKTMJCQDG-RRQPKOPKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 526.58, ALogP 0.77, HBA 11, HBD 2, PSA 154.89, QED 0.49
Compound (SMILES): C[C@H](CCC(=O)/N=c1\sc(S(N)(=O)=O)nn1C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: SFXKNCWAEJLTOL-NUWAEBNJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 568.81, ALogP 2.96, HBA 8, HBD 3, PSA 147.87, QED 0.5
Compound (SMILES): C[C@H](CCC(=O)/N=c1\sc(S(N)(=O)=O)nn1C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: FTGXNJJEROSIGH-UCHLLNTJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 578.76, ALogP 2.56, HBA 9, HBD 1, PSA 158.62, QED 0.56
Compound (SMILES): CCCCCCC(=O)N[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5
InChIKey: PAARPNZJZZBXBY-ZLPQYYEYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]C1-DPDPE from human recombinant Opioid receptor delta 1 on CHO cell membranes.
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 485.63, ALogP 4.89, HBA 4, HBD 3, PSA 77.59, QED 0.43
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(NC(=O)CCc2ccccc2)C1C5
InChIKey: ZKVYRXMIRABJJO-DOSVXBPLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]C1-DPDPE from human recombinant Opioid receptor delta 1 on CHO cell membranes.
Measurement: Ki = 4.23 nM (pChEMBL 8.369999885559082)
Descriptors: MW 505.62, ALogP 4.55, HBA 4, HBD 3, PSA 77.59, QED 0.38
Compound (SMILES): C[C@H](CCC(=O)/N=c1\sc(S(N)(=O)=O)nn1C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BBDHNYKAQBEFTI-MPIJUEPZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 552.81, ALogP 3.99, HBA 7, HBD 2, PSA 127.64, QED 0.57
Compound (SMILES): C[C@H](CCC(=O)/N=c1\sc(S(N)(=O)=O)nn1C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RKOMXGLUQRAPQU-KVFSHQEESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 568.81, ALogP 2.96, HBA 8, HBD 3, PSA 147.87, QED 0.5
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(N)C1C5
InChIKey: WWWFZTYANOYXAV-NHHVUSELSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]C1-DPDPE from human recombinant Opioid receptor delta 1 on CHO cell membranes.
Measurement: Ki = 2.88 nM (pChEMBL 8.539999961853027)
Descriptors: MW 373.46, ALogP 2.76, HBA 4, HBD 3, PSA 74.51, QED 0.57
Compound (SMILES): CCCCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5
InChIKey: ZLCHACBECUMKAL-SSNGLDLMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]C1-DPDPE from human recombinant Opioid receptor delta 1 on CHO cell membranes.
Measurement: Ki = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 429.56, ALogP 4.19, HBA 4, HBD 3, PSA 60.52, QED 0.54
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(NCCCc2ccccc2)C1C5
InChIKey: YTWJWDDYBVMLGJ-ZCPWPLGKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]C1-DPDPE from human recombinant Opioid receptor delta 1 on CHO cell membranes.
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 491.64, ALogP 5.02, HBA 4, HBD 3, PSA 60.52, QED 0.34
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(NC(=O)Cc2ccccc2)C1C5
InChIKey: KZCZLNDSDZJRFZ-LILGDFOTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]C1-DPDPE from human recombinant Opioid receptor delta 1 on CHO cell membranes.
Measurement: Ki = 6.55 nM (pChEMBL 8.180000305175781)
Descriptors: MW 491.59, ALogP 4.16, HBA 4, HBD 3, PSA 77.59, QED 0.4
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(CCCc2ccccc2)C1C5
InChIKey: PPEVMLHWEDYTPY-MZIILFHFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]C1-DPDPE from human recombinant Opioid receptor delta 1 on CHO cell membranes.
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 476.62, ALogP 6.07, HBA 3, HBD 2, PSA 48.49, QED 0.38
Compound (SMILES): CCCCC(=O)N[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5
InChIKey: LQSPBMZMOPAOOK-UKRMFAJRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]C1-DPDPE from human recombinant Opioid receptor delta 1 on CHO cell membranes.
Measurement: Ki = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 457.57, ALogP 4.11, HBA 4, HBD 3, PSA 77.59, QED 0.55
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(NCCc2ccccc2)C1C5
InChIKey: ORZIUHFLZJAQAE-XJHIRHBFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]C1-DPDPE from human recombinant Opioid receptor delta 1 on CHO cell membranes.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 477.61, ALogP 4.63, HBA 4, HBD 3, PSA 60.52, QED 0.4
Compound (SMILES): CCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5
InChIKey: KNIJPQOCIDQTJR-DYZJZLFBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]C1-DPDPE from human recombinant Opioid receptor delta 1 on CHO cell membranes.
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 401.51, ALogP 3.41, HBA 4, HBD 3, PSA 60.52, QED 0.62
Compound (SMILES): O=S(=O)(Cc1ccccc1I)Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1
InChIKey: DXNOFPQQCQAJFH-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 495.39, ALogP 4.01, HBA 3, HBD 3, PSA 73.99, QED 0.45
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ccnc32)[C@H](O)[C@@H]1O
InChIKey: DSRMUJPYUHDISF-DNNBLBMLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor was assayed by displacement of [3H]DPCPX from rat cortical membranes.
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 348.4, ALogP 0.79, HBA 8, HBD 4, PSA 112.66, QED 0.65
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O
InChIKey: WJCRFGFGOJNWSD-NHOKMAFPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibitory activity at Adenosine A1 receptor by inhibition of [3H]CHA binding to bovine brain cortical membranes.
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 399.45, ALogP 0.87, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ccnc32)[C@H](O)[C@@H]1O
InChIKey: YBZHWDBTBCHQTH-XKVFNRALSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 334.38, ALogP 0.4, HBA 8, HBD 4, PSA 112.66, QED 0.64
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: ZQSTWOIIMKNFPE-DSPGLSBSSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 368.82, ALogP 1.05, HBA 8, HBD 4, PSA 112.66, QED 0.6
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: UOQJDODLSLECSL-BNGXUDDSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor was assayed by displacement of [3H]DPCPX from rat cortical membranes.
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 382.85, ALogP 1.44, HBA 8, HBD 4, PSA 112.66, QED 0.59
Compound (SMILES): Nc1cc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NSHIDLDNURVTES-MGUDNFKCSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 300.7, ALogP -0.72, HBA 8, HBD 4, PSA 126.65, QED 0.54
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5
InChIKey: KFBBAOVFDAYCBL-QIAYLYMNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: mu-1 receptor binding affinity in rat brain by 3H [d-Ala2, d-Leu5] enkephalin displacement.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 431.44, ALogP -0.25, HBA 8, HBD 4, PSA 128.92, QED 0.48
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NO)ccnc32)[C@H](O)[C@@H]1O
InChIKey: OMVJORAYQIJNSS-PNHWDRBUSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Compound was tested for the inhibition of Adenosine deaminase from calf intestine.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 282.26, ALogP -1.16, HBA 9, HBD 5, PSA 132.89, QED 0.45
Compound (SMILES): CNC(=O)[C@@]1(C)O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YBSOJQBZMFKGQX-AHMDFLBRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat brain membranes by measuring displacement of specific [3H]PIA as radioligand.
Measurement: Ki = 62400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 398.42, ALogP 0.19, HBA 9, HBD 4, PSA 134.42, QED 0.48
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O
InChIKey: NSHHNLNMUXKWLG-MPXOCVNLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 as radioligand
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 307.31, ALogP -1.23, HBA 8, HBD 4, PSA 135.52, QED 0.56
Compound (SMILES): CNc1nc(NC(=O)c2cccc(I)c2)c2ncn([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIKey: TUNMDANEYFOARS-NSODJVPESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain.
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 496.27, ALogP 0.98, HBA 9, HBD 4, PSA 134.42, QED 0.39
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: KUEVKDRCJQJOTF-WWMDGMSNSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity evaluated as change in the level of cytosolic calcium in 1321N astrocytoma cells infected with a retrovirus encoding the human P2Y2 receptor
Measurement: EC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 1030.24
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC(C)(O)c4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: YUGNPNQJJOBKPP-CPJKPBJPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor assayed in a competition assay in rat brain using [3H]-CHA as radioligand
Measurement: Ki = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 452.47, ALogP -0.58, HBA 10, HBD 5, PSA 168.64, QED 0.33
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)c4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: NLGWGPUWPWMVPP-HBGPKNEHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain.
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 558.72, ALogP 0.7, HBA 9, HBD 4, PSA 151.49, QED 0.27
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: DTPUCAAWIZAYGN-WWMDGMSNSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity evaluated as change in the level of cytosolic calcium in 1321N astrocytoma cells infected with a retrovirus encoding the human P2Y2 receptor
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 870.29, ALogP -4.07, HBA 23, HBD 11, PSA 450.98, QED 0.07
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCCCC#N)nc32)[C@H](O)[C@@H]1O
InChIKey: DYUTVMYUMCFDOY-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor assayed in a competition assay in rat brain using [3H]-CHA as radioligand
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 399.41, ALogP -0.79, HBA 10, HBD 4, PSA 172.2, QED 0.37
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCN)nc32)[C@H](O)[C@@H]1O
InChIKey: HVKXOYTYMQXKGY-BQVMBELUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor assayed in a competition assay in rat brain using [3H]-CHA as radioligand
Measurement: Ki = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 361.36, ALogP -2.53, HBA 10, HBD 5, PSA 174.43, QED 0.37
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC4(O)CCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: SYXSCACZBVVAPD-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor assayed in a competition assay in rat brain using [3H]-CHA as radioligand
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 416.44, ALogP -1.18, HBA 10, HBD 5, PSA 168.64, QED 0.39
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC(C)(O)CC(C)C)nc32)[C@H](O)[C@@H]1O
InChIKey: XWQXYHJADCSDSL-UDIIPOSBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor assayed in a competition assay in rat brain using [3H]-CHA as radioligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 432.48, ALogP -0.69, HBA 10, HBD 5, PSA 168.64, QED 0.38
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QNQVVNSRYWTXJV-WVSUBDOOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor at rat cortical receptors using 1 nM [3H]PIA
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 399.45, ALogP 0.87, HBA 9, HBD 4, PSA 125.55, QED 0.41
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCCCCO)nc32)[C@H](O)[C@@H]1O
InChIKey: APICKFOATAPNKD-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor assayed in a competition assay in rat brain using [3H]-CHA as radioligand
Measurement: Ki = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 404.43, ALogP -1.32, HBA 10, HBD 5, PSA 168.64, QED 0.29
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCC(C)O)nc32)[C@H](O)[C@@H]1O
InChIKey: MYRWWGHDNMTNMA-KYLDZMPHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor assayed in a competition assay in rat brain using [3H]-CHA as radioligand
Measurement: Ki = 69.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 390.4, ALogP -1.71, HBA 10, HBD 5, PSA 168.64, QED 0.38
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC(O)CC)nc32)[C@H](O)[C@@H]1O
InChIKey: JADBOMWVXATOEQ-KYLDZMPHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for A1 Adenosine receptor in rat brain using [3H]CHA
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 390.4, ALogP -1.71, HBA 10, HBD 5, PSA 168.64, QED 0.38
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC(C)O)nc32)[C@H](O)[C@@H]1O
InChIKey: GPCASTDOVZHXHU-RWDFEQEWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor assayed in a competition assay in rat brain using [3H]-CHA as radioligand
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 376.37, ALogP -2.1, HBA 10, HBD 5, PSA 168.64, QED 0.38
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC4CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: UHGXERCKCVVFRY-KSVNGYGVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor assayed in a competition assay in rat brain using [3H]-CHA as radioligand
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 414.47, ALogP 0.1, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCCCCl)nc32)[C@H](O)[C@@H]1O
InChIKey: DFVOGXXNMGOAJH-PFHKOEEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor assayed in a competition assay in rat brain using [3H]-CHA as radioligand
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 408.85, ALogP -0.47, HBA 9, HBD 4, PSA 148.41, QED 0.29
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCCCO)nc32)[C@H](O)[C@@H]1O
InChIKey: BTBKFFITGCENPJ-PFHKOEEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor assayed in a competition assay in rat brain using [3H]-CHA as radioligand
Measurement: Ki = 99.9 nM (pChEMBL 7)
Descriptors: MW 390.4, ALogP -1.71, HBA 10, HBD 5, PSA 168.64, QED 0.29
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCCO)nc32)[C@H](O)[C@@H]1O
InChIKey: SHKYZZBNOMZHSY-MEQWQQMJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor assayed in a competition assay in rat brain using [3H]-CHA as radioligand
Measurement: Ki = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 376.37, ALogP -2.1, HBA 10, HBD 5, PSA 168.64, QED 0.38
Compound (SMILES): O=C(Nc1nc(Cl)nc2c1ncn2[C@@H]1OC[C@@H](O)[C@H]1O)c1cccc(I)c1
InChIKey: OPKBULKSQYNGHO-XDMRBOTDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain.
Measurement: Ki = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 501.67, ALogP 1.59, HBA 8, HBD 3, PSA 122.39, QED 0.37
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC4=CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: DJOLZUMDTLSSJV-KSVNGYGVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor assayed in a competition assay in rat brain using [3H]-CHA as radioligand
Measurement: Ki = 3295 nM (pChEMBL 5.480000019073486)
Descriptors: MW 412.45, ALogP 0.02, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): C=C(C)C#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: CSPVHBKLXQHARH-PFHKOEEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor assayed in a competition assay in rat brain using [3H]-CHA as radioligand
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 372.39, ALogP -0.91, HBA 9, HBD 4, PSA 148.41, QED 0.51
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](C)(O)[C@@H]1O
InChIKey: FAGCJFVAXVJDMA-XDPNNTCOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptors of bovine cortical membranes
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 322.33, ALogP -1.45, HBA 9, HBD 4, PSA 148.41, QED 0.54
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCCOC4CCCCO4)nc32)[C@H](O)[C@@H]1O
InChIKey: VOMLRNBXQTXTLE-BASJXEDTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor assayed in a competition assay in rat brain using [3H]-CHA as radioligand
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 460.49, ALogP -0.55, HBA 11, HBD 4, PSA 166.87, QED 0.32
Compound (SMILES): CSC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NPIWPIICDHOOPX-SCFUHWHPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [125I]AB-MECA displacement.
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 387.47, ALogP 1.42, HBA 9, HBD 3, PSA 105.32, QED 0.58
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=S)NC2CC2)[C@@H](O)[C@H]1O
InChIKey: VDMYFJSNWLHESM-QRIDJOKKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to displace radioligand [3H]- DPCPX from adenosine A1 receptor on rat cortical membrane in the absence of GTP
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 336.38, ALogP -0.89, HBA 9, HBD 4, PSA 131.34, QED 0.53
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: CVYRHWBUIPPTER-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from rat cortical membranes Adenosine A1 receptor
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 501.71, ALogP 1.9, HBA 8, HBD 3, PSA 105.32, QED 0.36
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SWFAKCMFQWMXCM-QYVSTXNMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 307.31, ALogP -0.99, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TUBLKCBQFVQEOG-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor was assayed by displacement of [3H]DPCPX from rat cortical membranes.
Measurement: Ki = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 377.45, ALogP 0.96, HBA 9, HBD 4, PSA 125.55, QED 0.62
Compound (SMILES): CC(C)SC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SZBYGIUFYSGXQI-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from rat cortical membranes Adenosine A1 receptor
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 393.51, ALogP 1.94, HBA 9, HBD 3, PSA 105.32, QED 0.68
Compound (SMILES): CCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AODTZNBIOJWFHW-NVQRDWNXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [125I]AB-MECA displacement.
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 401.49, ALogP 1.81, HBA 9, HBD 3, PSA 105.32, QED 0.55
Compound (SMILES): CSC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JBMSQHIEOLTFNX-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from rat cortical membranes Adenosine A1 receptor
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 513.36, ALogP 2.03, HBA 9, HBD 3, PSA 105.32, QED 0.43
Compound (SMILES): CCSC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PRBJEPLJYRFACJ-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from rat cortical membranes Adenosine A1 receptor
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 527.39, ALogP 2.42, HBA 9, HBD 3, PSA 105.32, QED 0.4
Compound (SMILES): CCCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SAIWICSBUHUKBF-WVSUBDOOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from rat cortical membranes Adenosine A1 receptor
Measurement: Ki = 5875 nM (pChEMBL 5.230000019073486)
Descriptors: MW 415.52, ALogP 2.2, HBA 9, HBD 3, PSA 105.32, QED 0.48
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LVRXGPGFWBAHOI-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor was assayed by displacement of [3H]DPCPX from rat cortical membranes.
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 363.42, ALogP 0.57, HBA 9, HBD 4, PSA 125.55, QED 0.58
Compound (SMILES): CCNC(=S)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CZEWXDICHLHNGI-FLNNQWSLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to displace radioligand [3H]- DPCPX from adenosine A1 receptor on rat cortical membrane in the absence of GTP
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 324.37, ALogP -1.04, HBA 9, HBD 4, PSA 131.34, QED 0.52
Compound (SMILES): CCCSC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XVFAAMYENHFFLZ-WVSUBDOOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [125I]AB-MECA displacement.
Measurement: Ki = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 541.42, ALogP 2.81, HBA 9, HBD 3, PSA 105.32, QED 0.3
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NCc3ccccc3)ncnc21
InChIKey: VFICWCCQMHAXFS-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatal membranes 
Measurement: Ki = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 375.82, ALogP 1.3, HBA 8, HBD 3, PSA 105.32, QED 0.58
Compound (SMILES): CONC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FCAHXBLMILKKQK-QMWPFBOUSA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6Y1R5
Assay: Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM [3H]NECA from rat brain membranes
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 310.27, ALogP -2.29, HBA 10, HBD 4, PSA 157.64, QED 0.46
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCC(F)(F)F)[C@@H](O)[C@H]1O
InChIKey: QWRNEBVVBXKNKT-FLNNQWSLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to displace radioligand [3H]- DPCPX from adenosine A1 receptor on rat cortical membrane in the absence of GTP
Measurement: Ki = 1186 nM (pChEMBL 5.929999828338623)
Descriptors: MW 376.3, ALogP -0.9, HBA 9, HBD 4, PSA 148.41, QED 0.54
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KUXMPOBZULLNDF-QRIDJOKKSA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6Y1R5
Assay: Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM [3H]NECA from rat brain membranes
Measurement: Ki = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 336.35, ALogP -1.06, HBA 9, HBD 4, PSA 148.41, QED 0.54
Compound (SMILES): CC(C)SC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HLWHTPRJJVEESS-WVSUBDOOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [125I]AB-MECA displacement.
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 415.52, ALogP 2.2, HBA 9, HBD 3, PSA 105.32, QED 0.54
Compound (SMILES): CCCNc1nc2c(NC3CCCC3)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JKBPIGWNJYTKKJ-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX (without GTP) from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 392.46, ALogP 0.61, HBA 10, HBD 5, PSA 137.58, QED 0.46
Compound (SMILES): CCNc1nc2c(NC3CCCC3)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SLWVADXZKQTPAC-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX (without GTP) from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 378.43, ALogP 0.22, HBA 10, HBD 5, PSA 137.58, QED 0.48
Compound (SMILES): OC[C@H]1O[C@@H](n2c(NC3CCCC3)nc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ROMXXAAQCYJBPP-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX (without GTP) from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 418.5, ALogP 1.15, HBA 10, HBD 5, PSA 137.58, QED 0.47
Compound (SMILES): CC(C)SC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IWEPXNNUQCOTQE-WVSUBDOOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [125I]AB-MECA displacement.
Measurement: Ki = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 541.42, ALogP 2.8, HBA 9, HBD 3, PSA 105.32, QED 0.39
Compound (SMILES): CCNc1ncnc2c1nc(NC1CCCC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XRSQQEYDMCWKKR-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX (without GTP) from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 378.43, ALogP 0.22, HBA 10, HBD 5, PSA 137.58, QED 0.48
Compound (SMILES): CNc1nc2c(NC3CCCC3)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ARVGZMRDUMAGBG-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor from rat cortical membrane using [3H]DPCPX without GTP
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 364.41, ALogP -0.17, HBA 10, HBD 5, PSA 137.58, QED 0.49