lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O
InChIKey: FOYWMEJSRSBQGB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha-1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 317.8, ALogP 1.4, HBA 5, HBD 2, PSA 79.79, QED 0.86
Compound (SMILES): c1ccc2c(c1)CCC2c1ncc[nH]1
InChIKey: FSOUVFKZLYLZCE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha-1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 184.24, ALogP 2.49, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): CN[C@H](CC(C)C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: UDGMDIDOHZGCQK-JSVWURFPSA-N
Target: Cytochrome P450 165B3 (SINGLE PROTEIN), Amycolatopsis orientalis
UniProt: Q8RN04
Assay: Binding affinity to Amycolatopsis orientalis OxyB
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 883.96, ALogP 1.06, HBA 12, HBD 12, PSA 318.84, QED 0.05
Compound (SMILES): CN[C@H](CC(C)C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O)c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: UDGMDIDOHZGCQK-HFIXQGSVSA-N
Target: Cytochrome P450 165B3 (SINGLE PROTEIN), Amycolatopsis orientalis
UniProt: Q8RN04
Assay: Binding affinity to Amycolatopsis orientalis OxyB
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 883.96, ALogP 1.06, HBA 12, HBD 12, PSA 318.84, QED 0.05
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3ccccc3F)c2n1
InChIKey: JEEJMSUHUZNTCD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 309.3, ALogP 2.86, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): C=CCN(CC)C(=O)[C@@]1(c2ccc3c(c2)CCO3)C[C@H]1CN
InChIKey: KHDOKCLXCQAKEX-MAUKXSAKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 300.4, ALogP 1.87, HBA 3, HBD 1, PSA 55.56, QED 0.82
Compound (SMILES): C=CCN(CCC)C(=O)[C@@]1(c2ccc3c(c2)CCO3)C[C@H]1CN
InChIKey: YZLURQAUJPJHIZ-QFBILLFUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 314.43, ALogP 2.26, HBA 3, HBD 1, PSA 55.56, QED 0.79
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3ccccc3N)c2n1
InChIKey: ZFEJEARZYGGQPB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 306.33, ALogP 2.3, HBA 7, HBD 2, PSA 108.78, QED 0.56
Compound (SMILES): Nc1cccc(Cn2ncc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: ONVWTFFLKUKVPB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 306.33, ALogP 2.3, HBA 7, HBD 2, PSA 108.78, QED 0.56
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3cccc(C(=O)O)c3)c2n1
InChIKey: MTKGBJBJLQVLGG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 1322 nM (pChEMBL 5.880000114440918)
Descriptors: MW 335.32, ALogP 2.42, HBA 7, HBD 2, PSA 120.06, QED 0.59
Compound (SMILES): N#Cc1ccc(NC(=O)c2ccc(-n3ccccc3=O)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: DNNSLBMMINBAAK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 469.89, ALogP 4.26, HBA 6, HBD 2, PSA 116.88, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1ccccc1NS(=O)(=O)c1ccc(-n2ccccc2=O)cc1
InChIKey: CWAOSMHWHRAAOD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 480.93, ALogP 3.94, HBA 6, HBD 2, PSA 110.16, QED 0.43
Compound (SMILES): CS(=O)(=O)Nc1ccc(NC(=O)c2ccc(-n3ccccc3=O)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: ILLDXJAMQPZDCN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 537.99, ALogP 3.76, HBA 7, HBD 3, PSA 139.26, QED 0.33
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)nc(C)n2CC1CCCCC1
InChIKey: IFYLSMURVMBBRY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 320.46, ALogP 3.72, HBA 4, HBD 0, PSA 51.96, QED 0.86
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)nc(C(C)C)n2CC1CCCCC1
InChIKey: JIBJVBHSEQIZJH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 348.51, ALogP 4.53, HBA 4, HBD 0, PSA 51.96, QED 0.8
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCCC1
InChIKey: IAQMSZPXHMARDC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 362.54, ALogP 4.71, HBA 4, HBD 0, PSA 51.96, QED 0.79
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(-c4ccccc4)cc23)ccc2[nH]ccc12
InChIKey: VKLQFIYLAKBNIW-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 380.48, ALogP 6.37, HBA 4, HBD 2, PSA 64.5, QED 0.38
Compound (SMILES): CCc1c(Nc2c(C#N)cnc3sc(-c4ccccc4)cc23)ccc2[nH]ccc12
InChIKey: HDITVVJHZFLDCF-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 394.5, ALogP 6.62, HBA 4, HBD 2, PSA 64.5, QED 0.36
Compound (SMILES): Cc1cc2cc(Nc3c(C#N)cnc4sc(-c5ccccc5)cc34)ccc2[nH]1
InChIKey: CBKZRKBEBYYTGE-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 380.48, ALogP 6.37, HBA 4, HBD 2, PSA 64.5, QED 0.38
Compound (SMILES): Cc1c[nH]c2ccc(Nc3c(C#N)cnc4sc(-c5ccccc5)cc34)cc12
InChIKey: VZSWCBTUEKZCAP-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 380.48, ALogP 6.37, HBA 4, HBD 2, PSA 64.5, QED 0.38
Compound (SMILES): N#Cc1cnc(C(=O)Nc2ccc(C3CCNCC3)cc2C2=CCCC2)[nH]1
InChIKey: FXFXHNQBLWHYDI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 361.45, ALogP 3.57, HBA 4, HBD 3, PSA 93.6, QED 0.78
Compound (SMILES): N#Cc1cnc(C(=O)Nc2ccc(C3CCNCC3)cc2C2=CCS(=O)(=O)CC2)[nH]1
InChIKey: IRZATOLKYBKBAO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 425.51, ALogP 2.2, HBA 6, HBD 3, PSA 127.74, QED 0.69
Compound (SMILES): CC1CC=C(c2cc(C3CCNCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: NRRNXHWXRHOSFE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 389.5, ALogP 4.2, HBA 4, HBD 3, PSA 93.6, QED 0.73
Compound (SMILES): N#Cc1cnc(C(=O)Nc2ccc(C3CCNCC3)cc2C2=CCCCC2)[nH]1
InChIKey: XPCQXAQALLRVJQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 375.48, ALogP 3.96, HBA 4, HBD 3, PSA 93.6, QED 0.75
Compound (SMILES): CCOC(=O)/C(=C\Nc1ccc(OCC)cc1)C(=O)c1ccccc1Cl
InChIKey: HXRJTORFQVDPEI-LGMDPLHJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Activation of human alpha-7 nAChR expressed in Xenopus oocytes assessed as modulation of nicotine-induced current by two-electrode voltage-clamp method
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 373.84, ALogP 4.48, HBA 5, HBD 1, PSA 64.63, QED 0.24
Compound (SMILES): Cc1cc(/C(=C/Nc2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)on1
InChIKey: VMAKIACTLSBBIY-BOPFTXTBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Activation of human alpha-7 nAChR expressed in Xenopus oocytes assessed as modulation of acetyl choline -induced current by two-electrode voltage-clamp method
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 388.25, ALogP 5.38, HBA 4, HBD 2, PSA 67.16, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cccc(-c2ccn[nH]2)n1
InChIKey: QCFXFDUOCYBVCJ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 298.73, ALogP 3.38, HBA 3, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): Nc1ccc(-c2cccc(C(=O)Nc3ccccc3Cl)n2)cn1
InChIKey: HGUYUMISDIUKHH-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.77, ALogP 3.63, HBA 4, HBD 2, PSA 80.9, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cccc(-c2cncs2)n1
InChIKey: DABUMFHRPAVUFU-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.79, ALogP 4.11, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cccc(-c2cncnc2)n1
InChIKey: GYCPUJNOIBKIOJ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.74, ALogP 3.44, HBA 4, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cccnc1SCc1ccncc1
InChIKey: RJHSHBLFZBDOTN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 355.85, ALogP 4.67, HBA 4, HBD 1, PSA 54.88, QED 0.68
Compound (SMILES): C=CCN(CC=C)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: IMHXBNROFRDAND-HNAYVOBHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 328.41, ALogP 1.87, HBA 4, HBD 1, PSA 64.79, QED 0.78
Compound (SMILES): C#CCN(CC#C)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: GRFLLIUZAGYUSO-HNAYVOBHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 324.38, ALogP 0.77, HBA 4, HBD 1, PSA 64.79, QED 0.81
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc3occc3c2)C[C@H]1CN
InChIKey: YKZNMHWYVVPEPW-WMLDXEAASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 286.38, ALogP 2.52, HBA 3, HBD 1, PSA 59.47, QED 0.92
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc3c(c2)CCO3)C[C@H]1CN
InChIKey: OXXNPMVLHAHIKP-WMLDXEAASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 288.39, ALogP 1.71, HBA 3, HBD 1, PSA 55.56, QED 0.9
Compound (SMILES): C#CCN(CC(=C)F)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: IWUJCJJESBVFNA-HNAYVOBHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 344.39, ALogP 1.62, HBA 4, HBD 1, PSA 64.79, QED 0.8
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2cccc(F)c2)C[C@H]1CN
InChIKey: RSWULBWZZJNURY-SWLSCSKDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 264.34, ALogP 1.91, HBA 2, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc3sccc3c2)C[C@H]1CN
InChIKey: PDGMXEUBNYMTST-WMLDXEAASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 302.44, ALogP 2.99, HBA 3, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3ccc([N+](=O)[O-])cc3)c2n1
InChIKey: WGTBXNXJZFFWIV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 336.31, ALogP 2.63, HBA 8, HBD 1, PSA 125.9, QED 0.45
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3ccccc3[N+](=O)[O-])c2n1
InChIKey: IBFJHCJKQVECLP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 336.31, ALogP 2.63, HBA 8, HBD 1, PSA 125.9, QED 0.45
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3cccc([N+](=O)[O-])c3)c2n1
InChIKey: LBRPYUOVBLAKJP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 336.31, ALogP 2.63, HBA 8, HBD 1, PSA 125.9, QED 0.45
Compound (SMILES): COC(=O)c1cccc(Cn2ncc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: HNZVEECDIWXELW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 349.35, ALogP 2.5, HBA 8, HBD 1, PSA 109.06, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1S(=O)(=O)Nc1ccc(Cl)cn1)c1ccc(-n2ccccc2=O)cc1
InChIKey: MIJGLXFQYBTIFY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 480.93, ALogP 3.94, HBA 6, HBD 2, PSA 110.16, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1ccccc1NCc1ccc(-n2ccccc2=O)cc1
InChIKey: HXFGOIVKTYTKDI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 430.9, ALogP 4.75, HBA 5, HBD 2, PSA 76.02, QED 0.46
Compound (SMILES): CC(Nc1ccc(Cl)cn1)c1ccccc1NC(=O)c1ccc(-n2ccccc2=O)cc1
InChIKey: FUTBNPRVTUARFL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 444.92, ALogP 5.31, HBA 5, HBD 2, PSA 76.02, QED 0.42
Compound (SMILES): CCOc1ccc(Cc2nc3cc(S(=O)(=O)CC)ccc3n2CC2CCOCC2)cc1
InChIKey: AGPVLEDUINGMDZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 442.58, ALogP 4.25, HBA 6, HBD 0, PSA 70.42, QED 0.52
Compound (SMILES): CCOc1ccc(Cc2nc3cc([S+]([O-])CC)c(Cl)cc3n2CC2CCCCC2)cc1
InChIKey: DBLVNUCAEWMJDP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 459.06, ALogP 6.39, HBA 4, HBD 0, PSA 50.11, QED 0.37
Compound (SMILES): CCOc1ccc(Cc2nc3cc(S(=O)(=O)CC)c(Cl)cc3n2CC2CCCCC2)cc1
InChIKey: UQNVFSYVEVXLQB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 475.05, ALogP 6.05, HBA 5, HBD 0, PSA 61.19, QED 0.4
Compound (SMILES): Cn1ccc2cc(Nc3c(C#N)cnc4sc(-c5ccccc5)cc34)ccc21
InChIKey: GENSFTMPEGOYOE-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.48, ALogP 6.07, HBA 5, HBD 1, PSA 53.64, QED 0.41
Compound (SMILES): CCOc1ccc(Cc2nc3cc(SCC)c(Cl)cc3n2CC2CCCCC2)cc1
InChIKey: MYOQNGMWHUTDEP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 443.06, ALogP 7.37, HBA 4, HBD 0, PSA 27.05, QED 0.34
Compound (SMILES): N#Cc1cnc2sc(-c3ccccc3)cc2c1NCc1ccc2[nH]ccc2c1
InChIKey: GLSNCBBFUYJWJY-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 380.48, ALogP 5.93, HBA 4, HBD 2, PSA 64.5, QED 0.41
Compound (SMILES): N#Cc1cnc2sc(-c3ccccc3)cc2c1NC(=O)c1ccc2[nH]ccc2c1
InChIKey: LGNFPCPHDKVNCP-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 394.46, ALogP 5.57, HBA 4, HBD 2, PSA 81.57, QED 0.42
Compound (SMILES): CC(=O)N1CCC(c2ccc(NC(=O)c3ccc(C#N)o3)c(N3CCC(C)CC3)c2)CC1
InChIKey: LXNSFOLMNZRZMW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 434.54, ALogP 4.37, HBA 5, HBD 1, PSA 89.58, QED 0.77
Compound (SMILES): CC1CCN(c2cc(C3CCNCC3)ccc2NC(=O)c2ccc(C#N)o2)CC1
InChIKey: WRQHIXFOIZGJDI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 392.5, ALogP 4.11, HBA 5, HBD 2, PSA 81.3, QED 0.82
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: WCWRTGJHBXDPMB-HTXNQAPBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 501.67, ALogP 6.41, HBA 5, HBD 3, PSA 83.48, QED 0.19
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cccc(-c2cccnc2)n1
InChIKey: XHGDHYJBIQKMPP-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 309.76, ALogP 4.05, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: AULWYSXUAMRNQI-JQIJEIRASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE by Ellman's assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 459.59, ALogP 5.24, HBA 5, HBD 3, PSA 83.48, QED 0.29
Compound (SMILES): COc1cc(N2CCOCC2)ccc1NC(=O)c1csc(-c2cccnc2)n1
InChIKey: JQSRUVXPODZKAF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 396.47, ALogP 3.3, HBA 7, HBD 1, PSA 76.58, QED 0.71
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1NC(=O)c1csc(-c2cccnc2)n1
InChIKey: GOAHFLJLLOEQDZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 409.52, ALogP 3.22, HBA 7, HBD 1, PSA 70.59, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)c2csc(-c3cccnc3)n2)c(OC)c1
InChIKey: IFDDVAWDWQYMHT-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 341.39, ALogP 3.47, HBA 6, HBD 1, PSA 73.34, QED 0.77
Compound (SMILES): C=C(F)CN(C)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: VQHFZGHDNLRMRZ-SUMWQHHRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 320.36, ALogP 1.62, HBA 4, HBD 1, PSA 64.79, QED 0.9
Compound (SMILES): C=CCN(CC(=C)F)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: OYNDMWYYCBLSSM-HNAYVOBHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 346.4, ALogP 2.17, HBA 4, HBD 1, PSA 64.79, QED 0.77
Compound (SMILES): C#CCN(C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN)C1CC1
InChIKey: SHSUQLQDTJDCTQ-IFXJQAMLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 326.4, ALogP 1.3, HBA 4, HBD 1, PSA 64.79, QED 0.83
Compound (SMILES): C#CCN(CC1CC1)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: XKGBYDWMVKBQIC-OXJNMPFZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 340.42, ALogP 1.55, HBA 4, HBD 1, PSA 64.79, QED 0.8
Compound (SMILES): C=CCN(CC)C(=O)C1(c2ccccc2)C(CN)C1c1ccccc1
InChIKey: RTMQOOCMZQWPBD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.46, ALogP 3.33, HBA 2, HBD 1, PSA 46.33, QED 0.79
Compound (SMILES): NCC1C(c2ccccc2)C1(C(=O)N1CCc2ccccc21)c1ccccc1
InChIKey: ZAKNFBUXJCNYEX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 3.89, HBA 2, HBD 1, PSA 46.33, QED 0.76
Compound (SMILES): COc1cccc(Cn2ncc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: KKWJKBFSQUQIQJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 321.34, ALogP 2.73, HBA 7, HBD 1, PSA 91.99, QED 0.62
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)C(CN)C1c1ccccc1
InChIKey: FOMBUMQDBKFBLB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.45, ALogP 3.17, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): Cc1cccc(Cn2ncc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: KTFSXZDFJVBZPU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 305.34, ALogP 3.03, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3ccccc3Cl)c2n1
InChIKey: SCEUFYHRASPKRI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 325.76, ALogP 3.37, HBA 6, HBD 1, PSA 82.76, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3cccc(Cl)c3)c2n1
InChIKey: MVRKOWLGBWSXFT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 325.76, ALogP 3.37, HBA 6, HBD 1, PSA 82.76, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1CNc1ccc(Cl)cn1)c1ccc(-n2ccccc2=O)cc1
InChIKey: QSDINQHTYUQFSJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 430.9, ALogP 4.75, HBA 5, HBD 2, PSA 76.02, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1ccc(Cl)cc1)c1ccc(-n2ccccc2=O)cc1
InChIKey: SKRZXXNVXDYSIK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 443.89, ALogP 5, HBA 4, HBD 2, PSA 80.2, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1cccc(Cl)c1)c1ccc(-n2ccccc2=O)cc1
InChIKey: VKDXDLWAINDYNR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 443.89, ALogP 5, HBA 4, HBD 2, PSA 80.2, QED 0.46
Compound (SMILES): CCOc1ccc(Cc2nc3cc(S(=O)(=O)CC)c(Cl)cc3n2CC2CCOCC2)cc1
InChIKey: UXWNOIVBGXLRRS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.03, ALogP 4.9, HBA 6, HBD 0, PSA 70.42, QED 0.46
Compound (SMILES): CCOc1ccc(Cc2nc3cc(SCC)c(Cl)cc3n2CC2CCOCC2)cc1
InChIKey: OEOPNXGQKHRKGK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 445.03, ALogP 6.22, HBA 5, HBD 0, PSA 36.28, QED 0.39
Compound (SMILES): CCOc1ccc(Cc2nc3cc([S+]([O-])CC)c(Cl)cc3n2CC2CCOCC2)cc1
InChIKey: OMIYEBXRFHNCTA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 461.03, ALogP 5.23, HBA 5, HBD 0, PSA 59.34, QED 0.43
Compound (SMILES): CN(c1ccc2[nH]ccc2c1)c1c(C#N)cnc2sc(-c3ccccc3)cc12
InChIKey: GPBBSBMLLFKRPX-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.48, ALogP 6.08, HBA 4, HBD 1, PSA 55.71, QED 0.41
Compound (SMILES): N#Cc1cnc2sc(-c3ccccc3)cc2c1Oc1ccc2[nH]ccc2c1
InChIKey: FRZMGXJMHJTTOR-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 367.43, ALogP 6.11, HBA 4, HBD 1, PSA 61.7, QED 0.42
Compound (SMILES): N#Cc1cnc2sc(-c3ccccc3)cc2c1Nc1ccc2cc[nH]c2c1
InChIKey: HGHWKCRPQMRPOY-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 366.45, ALogP 6.06, HBA 4, HBD 2, PSA 64.5, QED 0.41
Compound (SMILES): N#Cc1cnc2sc(-c3ccccc3)cc2c1Nc1cccc2cc[nH]c12
InChIKey: NICQSXATZKRSNI-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 366.45, ALogP 6.06, HBA 4, HBD 2, PSA 64.5, QED 0.41
Compound (SMILES): CN1CCN(C(=O)c2cc(F)ccc2CNC(=O)c2nc(C(C)(C)C)n(C)c(=O)c2O)CC1
InChIKey: CTRQACJVRNOHLW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 459.52, ALogP 1.24, HBA 7, HBD 2, PSA 107.77, QED 0.71
Compound (SMILES): CC1CCN(c2cc(C3=CCNCC3)ccc2NC(=O)c2ccc(C#N)o2)CC1
InChIKey: RQFFOLKOUGRFPD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 390.49, ALogP 4.02, HBA 5, HBD 2, PSA 81.3, QED 0.82
Compound (SMILES): CC1CCN(c2cc(C#CCN(C)S(C)(=O)=O)ccc2NC(=O)c2ccc(C#N)o2)CC1
InChIKey: GOCXYFFOSGSRSB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 454.55, ALogP 2.88, HBA 6, HBD 1, PSA 106.65, QED 0.7
Compound (SMILES): CC1CCN(c2cc(C#CCN3CCOCC3)ccc2NC(=O)c2ccc(C#N)o2)CC1
InChIKey: SFQXMERDUMGHKO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 432.52, ALogP 3.32, HBA 6, HBD 1, PSA 81.74, QED 0.75
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: MBOPPOJUEPKDPT-FYWRMAATSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE by Ellman's assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 445.56, ALogP 4.85, HBA 5, HBD 3, PSA 83.48, QED 0.32
Compound (SMILES): CC1CCN(c2cc(C#CCN(C)C)ccc2NC(=O)c2ccc(C#N)o2)CC1
InChIKey: BVKGVWBTOJLQKV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 390.49, ALogP 3.55, HBA 5, HBD 1, PSA 72.51, QED 0.81
Compound (SMILES): COc1cc(/C=C/C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: BPEMBGATMVJEHW-ACCUITESSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE by Ellman's assay
Measurement: IC50 = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 417.51, ALogP 4.07, HBA 5, HBD 3, PSA 83.48, QED 0.4
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: WCIMPGNOMNOHJN-WYMLVPIESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE by Ellman's assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 431.54, ALogP 4.46, HBA 5, HBD 3, PSA 83.48, QED 0.36
Compound (SMILES): O=C(Nc1c(Cl)cccc1Cl)c1csc(-c2cccnc2)n1
InChIKey: HKTSKMQEBPEUHI-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.23, ALogP 4.76, HBA 4, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1csc(-c2cccnc2)n1
InChIKey: AHCBQWDBMHGSRK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.39, ALogP 4.07, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3csc(-c4cccnc4)n3)cc2)CC1
InChIKey: AYWSFKSJVLAVSG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 379.49, ALogP 3.21, HBA 6, HBD 1, PSA 61.36, QED 0.75
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1csc(-c2cccnc2)n1
InChIKey: UNNJUYWVUFBKLN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 366.45, ALogP 3.29, HBA 6, HBD 1, PSA 67.35, QED 0.77
Compound (SMILES): COC1(C#CC(C)(c2ccccc2)c2ccccc2)CN2CCC1CC2
InChIKey: QUEZQOMBHXIFLS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human recombinant muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 345.49, ALogP 4.11, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): C#CCN(CC)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: HZHJKYFUXCEIEP-KBXCAEBGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 314.39, ALogP 1.16, HBA 4, HBD 1, PSA 64.79, QED 0.83
Compound (SMILES): C=CCN(CC)C(=O)C1(c2ccccc2)C(CN)C1(C)C
InChIKey: UZYRBFYXTKDZOC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 286.42, ALogP 2.57, HBA 2, HBD 1, PSA 46.33, QED 0.82
Compound (SMILES): CC1(C)C(CN)C1(C(=O)N1CCc2ccccc21)c1ccccc1
InChIKey: RHHBTYFKWRRJPP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.44, ALogP 3.13, HBA 2, HBD 1, PSA 46.33, QED 0.94
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)C(CN)C1(C)C
InChIKey: NGJYHUYANNRTCI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.41, ALogP 2.41, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): OCCNc1nc(-c2ccco2)c2cnn(CCc3ccccc3)c2n1
InChIKey: JGQYXLFYKIBEOC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 349.39, ALogP 2.73, HBA 7, HBD 2, PSA 89, QED 0.53
Compound (SMILES): CN(C)c1nc(-c2ccco2)c2cnn(CCc3ccccc3)c2n1
InChIKey: LBMUNXQFWQLDNX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 1891 nM (pChEMBL 5.71999979019165)
Descriptors: MW 333.4, ALogP 3.4, HBA 6, HBD 0, PSA 59.98, QED 0.56
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1(C)CN
InChIKey: CQJCAOGPWRQORA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.38, ALogP 2.16, HBA 2, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(CCCc3ccccc3)c2n1
InChIKey: CECMCHUAHZIDKZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 319.37, ALogP 3.3, HBA 6, HBD 1, PSA 82.76, QED 0.61
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(C(=O)NCc3ccccc3)c2n1
InChIKey: QJFITZRFGJYVRW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 334.34, ALogP 2.43, HBA 7, HBD 2, PSA 111.86, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1ccc(C(F)(F)F)cn1)c1ccc(-n2ccccc2=O)cc1
InChIKey: XSBLTNXFDBYJJY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 478.43, ALogP 4.76, HBA 5, HBD 2, PSA 93.09, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1ccc(Cl)cn1)c1ccc(-n2ccccc2=O)cc1
InChIKey: KYTNMUWQOSZUJC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 444.88, ALogP 4.39, HBA 5, HBD 2, PSA 93.09, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(-n3ccccc3=O)cc2)nc1
InChIKey: ZFPUCLYZJOMSRT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 424.46, ALogP 4.05, HBA 5, HBD 2, PSA 93.09, QED 0.51
Compound (SMILES): CCOc1ccc(Cc2nc3cc([S+]([O-])CC)c(Cl)cc3[nH]2)cc1
InChIKey: LUZOSGOHFWMHGV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.88, ALogP 4.33, HBA 3, HBD 1, PSA 60.97, QED 0.66
Compound (SMILES): N#Cc1cnc2sc(-c3ccccc3)cc2c1Nc1cccc2[nH]ccc12
InChIKey: SLGVPUQAGYTPGZ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 366.45, ALogP 6.06, HBA 4, HBD 2, PSA 64.5, QED 0.41
Compound (SMILES): CCOc1ccc(Cc2nc3cc(SCC)c(Cl)cc3[nH]2)cc1
InChIKey: MRJYIGFFVRGLOI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.88, ALogP 5.32, HBA 3, HBD 1, PSA 37.91, QED 0.61
Compound (SMILES): N#Cc1cnc2sc(-c3ccccc3)cc2c1Nc1ccc2[nH]ccc2c1
InChIKey: LBDSTAIEEDAXPE-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 366.45, ALogP 6.06, HBA 4, HBD 2, PSA 64.5, QED 0.41
Compound (SMILES): CC1CCN(c2cc(/C=C/C(=O)O)ccc2NC(=O)c2ccc(C#N)o2)CC1
InChIKey: HHKFUJAAUZUYJW-XVNBXDOJSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 379.42, ALogP 3.74, HBA 5, HBD 2, PSA 106.57, QED 0.77
Compound (SMILES): CC1CCN(c2cc(-c3ccncc3)ccc2NC(=O)c2ccc(C#N)o2)CC1
InChIKey: CEHZXYMVNFFEAN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 386.46, ALogP 4.7, HBA 5, HBD 1, PSA 82.16, QED 0.7
Compound (SMILES): CC1CCN(c2cc(/C=C/C(=O)OC(C)(C)C)ccc2NC(=O)c2ccc(C#N)o2)CC1
InChIKey: KNRJBYQWVYYOBX-UXBLZVDNSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 435.52, ALogP 4.99, HBA 6, HBD 1, PSA 95.57, QED 0.52
Compound (SMILES): NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: IRDRWZMLBBBOJK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE by Ellman's assay
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 269.39, ALogP 3.26, HBA 3, HBD 2, PSA 50.94, QED 0.82
Compound (SMILES): NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: KBHOEIHLPXNPQK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE by Ellman's assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 283.42, ALogP 3.65, HBA 3, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: LFBAUYQQFKFFCF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE by Ellman's assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 325.5, ALogP 4.82, HBA 3, HBD 2, PSA 50.94, QED 0.65
Compound (SMILES): NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: MTPGMAOIWNBPSP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 241.34, ALogP 2.48, HBA 3, HBD 2, PSA 50.94, QED 0.87
Compound (SMILES): NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: LUDRRADCGGTCHH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE by Ellman's assay
Measurement: IC50 = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 255.36, ALogP 2.87, HBA 3, HBD 2, PSA 50.94, QED 0.83
Compound (SMILES): COC1(C#CC(C#N)(c2ccccc2)c2ccccc2)CN2CCC1CC2
InChIKey: MMAOIAFUZKMAOY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human recombinant muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 356.47, ALogP 3.61, HBA 3, HBD 0, PSA 36.26, QED 0.79
Compound (SMILES): CCN(CC1CC1)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: QNPLPYOQHFFYGC-HNAYVOBHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 330.43, ALogP 1.93, HBA 4, HBD 1, PSA 64.79, QED 0.87
Compound (SMILES): CO[C@]1(C#C[C@@](O)(c2ccccc2)C2CCCCCCC2)CN2CCC1CC2
InChIKey: XELSLLUJXUXNOB-RPBOFIJWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human recombinant muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 381.56, ALogP 4.35, HBA 3, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): COC(C#C[C@@]1(OC)CN2CCC1CC2)(c1ccccc1)c1ccccc1
InChIKey: DIYINODUENLYSI-HSZRJFAPSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human recombinant muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 361.49, ALogP 3.69, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): C=CCN(CC)C(=O)C1(c2ccccc2)CC1CN
InChIKey: GNGXSMDBVKAQSC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 258.37, ALogP 1.94, HBA 2, HBD 1, PSA 46.33, QED 0.79
Compound (SMILES): NCC1CC1(C(=O)N1CCc2ccccc21)c1ccccc1
InChIKey: GAARSROYUMPZLY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 292.38, ALogP 2.49, HBA 2, HBD 1, PSA 46.33, QED 0.94
Compound (SMILES): Nc1nc(-c2ccco2)c2ccn(Cc3ccccc3F)c2n1
InChIKey: HFFBFYRTHLQYHB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 308.32, ALogP 3.46, HBA 5, HBD 1, PSA 69.87, QED 0.63
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CN
InChIKey: GJJFMKBJSRMPLA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory concentration against serotonin transporter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 246.35, ALogP 1.77, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(CCc3ccccc3)c2n1
InChIKey: YBIVOYNTSZZZBM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 305.34, ALogP 2.91, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(CC3CCCCC3)c2n1
InChIKey: OBNVKWPJMAOTMJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 297.36, ALogP 3.25, HBA 6, HBD 1, PSA 82.76, QED 0.8
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3cccnc3)c2n1
InChIKey: HJARLDOLFAIFOG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 292.3, ALogP 2.11, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3ccco3)c2n1
InChIKey: PDHBEXZQMIJQMS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 281.27, ALogP 2.31, HBA 7, HBD 1, PSA 95.9, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3ccccc3)c2n1
InChIKey: RPXZQPYMRFTGOH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 291.31, ALogP 2.72, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1cccnc1)c1ccc(-n2ccccc2=O)cc1
InChIKey: XFGNVZFEBQWURZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 410.43, ALogP 3.74, HBA 5, HBD 2, PSA 93.09, QED 0.52
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1ccc(F)cn1)c1ccc(-n2ccccc2=O)cc1
InChIKey: RCEPMDOCJONGTC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 428.42, ALogP 3.88, HBA 5, HBD 2, PSA 93.09, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1ccccn1)c1ccc(-n2ccccc2=O)cc1
InChIKey: NQBTZMFLMHINRC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 410.43, ALogP 3.74, HBA 5, HBD 2, PSA 93.09, QED 0.52
Compound (SMILES): [O-][S+](Cc1ccc(Cl)cc1)c1cc2nc(C3CCCCC3)[nH]c2cc1Cl
InChIKey: YOKLQOQVQYIXAR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 407.37, ALogP 6.23, HBA 2, HBD 1, PSA 51.74, QED 0.52
Compound (SMILES): C[n+]1cc(NC(=O)c2cccc(C(=O)Nc3cc4ccccc4[n+](C)c3)n2)cc2ccccc21
InChIKey: KPOOEJJPTYXNTN-UHFFFAOYSA-P
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase expressed in HEK293T cells treated before telomerase elongation by telomeric repeat amplification protocol assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 449.51, ALogP 3.54, HBA 3, HBD 2, PSA 78.85, QED 0.41