lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(CNc2ncnn2-c2cccc(Cl)c2Cl)c1OC
InChIKey: VCCUZLIEUUWQFL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 379.25, ALogP 4.2, HBA 6, HBD 1, PSA 61.2, QED 0.7
Compound (SMILES): COc1ccc(N2C(=O)[C@@H](Cc3cccc(OCCc4nc(-c5ccccc5)oc4C)c3)[C@H]2C(=O)O)cc1
InChIKey: DKIUFVFEAUCDLY-BDYUSTAISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPARalpha
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 512.56, ALogP 4.94, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): CN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CCN(S(C)(=O)=O)CC1
InChIKey: KGQIQERWVKNENW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 423.49, ALogP 3.52, HBA 3, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): CC(C)(Oc1ccc(C#N)cn1)C(=O)N[C@H]1C2COCC1C[C@H](C(N)=O)C2
InChIKey: QXFMPHMMODBPRL-INABQMDNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 372.43, ALogP 0.75, HBA 6, HBD 2, PSA 127.33, QED 0.79
Compound (SMILES): O=c1cccc2n1CC1CNCC21
InChIKey: CXOGMMQKRNROKJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in Sprague-Dawley rat brain membrane
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 176.22, ALogP 0.16, HBA 3, HBD 1, PSA 34.03, QED 0.61
Compound (SMILES): O=C(CCCC1CCN(C(=O)CC2CCCCC2)CC1)c1ncco1
InChIKey: XHLGFXJLFKOTJC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 346.47, ALogP 4.24, HBA 4, HBD 0, PSA 63.41, QED 0.69
Compound (SMILES): O=C1CC(c2cccc(-n3ccnn3)c2)=Nc2cc(O)c(C#Cc3ccc(F)cc3)cc2N1
InChIKey: HHKGHOHNMXZGJC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Displacement of [3H]-L-AP4 from rat mGluR8
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 437.43, ALogP 3.97, HBA 6, HBD 2, PSA 92.4, QED 0.37
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: IMQAHVFRRYLBIP-BIPWTBDMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 520.71, ALogP 5.39, HBA 4, HBD 3, PSA 89.87, QED 0.39
Compound (SMILES): CN(C)c1cc2c(cc1C#Cc1ccccc1)NC(=O)CC(c1cccc(-n3ccnn3)c1)=N2
InChIKey: AKHVLIYLESRYKL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat recombinant mGluR2 expressed in CHO cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 446.51, ALogP 4.2, HBA 6, HBD 1, PSA 75.41, QED 0.48
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: KTGGOPHGOVXURE-DKZPSNSASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 564.73, ALogP 5.82, HBA 4, HBD 3, PSA 89.87, QED 0.23
Compound (SMILES): Nc1cccc(-c2ccnc(Nc3cccc(Cl)c3)n2)c1
InChIKey: KWPBFYVWKBJQKT-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of cloned CaMK2delta
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 296.76, ALogP 4.12, HBA 4, HBD 2, PSA 63.83, QED 0.71
Compound (SMILES): Cc1cc(-c2c(C3=CCCCC3)c3cc(Cl)ccc3[nH]c2=O)on1
InChIKey: UUEUJSGSFIBGEZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic macrophage colony-stimulating factor 1 receptor by fluorescence polarization
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 340.81, ALogP 5.1, HBA 3, HBD 1, PSA 58.89, QED 0.71
Compound (SMILES): COc1ccc(-c2c(-c3cc(C)no3)c(=O)[nH]c3ccc(Cl)cc23)cc1
InChIKey: OFJXRMIYGCVLOK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic macrophage colony-stimulating factor 1 receptor by fluorescence polarization
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 366.8, ALogP 4.82, HBA 4, HBD 1, PSA 68.12, QED 0.56
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(OC)c1OCc1cccc(C(F)(F)F)c1
InChIKey: OXZCCBNMAQNRMF-XKJRVUDJSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Displacement of [125I]PACAP27 from PAC1R expressed in HEK293f cells
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 508.88, ALogP 5.42, HBA 6, HBD 2, PSA 89.38, QED 0.31
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(OC)c1OCc1ccc(C(F)(F)F)cc1
InChIKey: ZRWTUNRDUBYBQU-XKJRVUDJSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Displacement of [125I]PACAP27 from PAC1R expressed in HEK293f cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 508.88, ALogP 5.42, HBA 6, HBD 2, PSA 89.38, QED 0.31
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(OC)c1OCc1ccccc1
InChIKey: YQAZLDAZUNTQJZ-DHRITJCHSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Displacement of [125I]PACAP27 from PAC1R expressed in HEK293f cells
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 440.88, ALogP 4.41, HBA 6, HBD 2, PSA 89.38, QED 0.4
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2n1C
InChIKey: QMYCSIPHSWKVGL-ZDXQCDESSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin.
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 546.68, ALogP 1.33, HBA 7, HBD 5, PSA 158.23, QED 0.1
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1cc2ccccc2s1
InChIKey: KVEKZKVOVRZPMP-ZRBLBEILSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin.
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 548.71, ALogP 2.65, HBA 6, HBD 5, PSA 140.41, QED 0.1
Compound (SMILES): CS(=O)(=O)c1ccccc1CNc1ncnn1-c1cccc(Cl)c1Cl
InChIKey: CQXQIZJTNNTUSP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 397.29, ALogP 3.59, HBA 6, HBD 1, PSA 76.88, QED 0.71
Compound (SMILES): CSc1ccccc1CNc1ncnn1-c1cccc(Cl)c1Cl
InChIKey: XBVDJYWBXRWSOA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 365.29, ALogP 4.91, HBA 5, HBD 1, PSA 42.74, QED 0.65
Compound (SMILES): CCS(=O)(=O)N1CCC(N(C)C(=O)N[C@H]2CC[C@H](c3cc(F)cc(F)c3)CC2)CC1
InChIKey: ALOWGHBVYUDPGD-RHDGDCLCSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 443.56, ALogP 3.45, HBA 3, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): CCCC(=O)N1CCC(N(C)C(=O)N[C@H]2CC[C@H](c3cc(F)cc(F)c3)CC2)CC1
InChIKey: YLCHGJNOKWJAIH-UKIBZPOASA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 421.53, ALogP 4.42, HBA 2, HBD 1, PSA 52.65, QED 0.77
Compound (SMILES): CN(C(=O)NC1CCN(c2cccc(Cl)c2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIKey: KTLNPSGSPVXNRH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 428.99, ALogP 2.37, HBA 4, HBD 1, PSA 72.96, QED 0.8
Compound (SMILES): CN(C(=O)N[C@H]1CC[C@H](c2cc(F)cc(F)c2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIKey: XGSJCRILDXIDLU-PPUGGXLSSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 429.53, ALogP 3.06, HBA 3, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): CN(C(=O)NC1CCN(c2cccc(F)c2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIKey: MKSFQIVKJRWWAJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 412.53, ALogP 1.86, HBA 4, HBD 1, PSA 72.96, QED 0.82
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CCCC1C[C@H](C(N)=O)C2
InChIKey: VSBPAZLSKLWBGS-QODXQOHISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 378.9, ALogP 3.29, HBA 3, HBD 2, PSA 81.42, QED 0.82
Compound (SMILES): C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: ANWQDTDDFMFRHN-LPJGFKLNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in insect cell
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 412.9, ALogP 1.85, HBA 7, HBD 1, PSA 119.39, QED 0.8
Compound (SMILES): CN(CCO)c1cc2c(cc1C#Cc1ccc(F)cc1)NC(=O)CC(c1cccc(-n3ccnc3)c1)=N2
InChIKey: CHIPHPDGPBIINM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat recombinant mGluR2 expressed in CHO cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 493.54, ALogP 4.3, HBA 6, HBD 2, PSA 82.75, QED 0.41
Compound (SMILES): O=C(/C=C/CCc1ccc2c(c1)OCO2)N1CCCCC1
InChIKey: QHWOFMXDKFORMO-XVNBXDOJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in tetracycline-stimulated HEK293 cells assessed as increase in intracellular calcium levels by fluorimetric assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.36, ALogP 2.92, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: BNTCUBVESQBBRF-FGWBKXFVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 564.73, ALogP 5.82, HBA 4, HBD 3, PSA 89.87, QED 0.23
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)NC2=O)cc1OC1CCCC1
InChIKey: HBPYGOFQTUMLGW-GDNBJRDFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 349.48, ALogP 3.9, HBA 5, HBD 1, PSA 47.56, QED 0.65
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccc(C(=O)O)cc3)cc2)no1
InChIKey: AXLDZGGQAXSPAH-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf1 kinase
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 395.42, ALogP 5.11, HBA 5, HBD 3, PSA 113.69, QED 0.55
Compound (SMILES): COc1cc(/C=C2\SC(=S)NC2=O)ccc1OC1CCCC1
InChIKey: GVTNRLMROSXOEZ-ZROIWOOFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 30420 nM (pChEMBL 4.519999980926514)
Descriptors: MW 335.45, ALogP 3.51, HBA 5, HBD 1, PSA 47.56, QED 0.67
Compound (SMILES): COc1ccc(/C=C2\SC(=S)NC2=O)cc1OC1CCCCC1
InChIKey: JVLBALCODPYRID-GDNBJRDFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 349.48, ALogP 3.9, HBA 5, HBD 1, PSA 47.56, QED 0.66
Compound (SMILES): c1ccc(Nc2nccc(-c3ccc(-c4nnn[nH]4)cc3)n2)cc1
InChIKey: NOFABOKHZWXUDE-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of cloned CaMK2delta
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 315.34, ALogP 3.07, HBA 6, HBD 2, PSA 92.27, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(-c2ccnc(Nc3ccccc3)n2)cc1
InChIKey: OPNJEFCPUZUADC-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of cloned CaMK2delta
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 306.33, ALogP 3.01, HBA 5, HBD 3, PSA 87.14, QED 0.51
Compound (SMILES): Cc1cc(-c2c(-c3ccc(O)cc3)c3cc(Cl)ccc3[nH]c2=O)on1
InChIKey: LIKLRYHDOBYCAF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic macrophage colony-stimulating factor 1 receptor by fluorescence polarization
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 352.78, ALogP 4.52, HBA 4, HBD 2, PSA 79.12, QED 0.56
Compound (SMILES): Cc1cc(-c2c(-c3ccc(C(C)C)cc3)c3cc(Cl)ccc3[nH]c2=O)on1
InChIKey: KNOVBFWCRAKJNE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic macrophage colony-stimulating factor 1 receptor by fluorescence polarization
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 378.86, ALogP 5.94, HBA 3, HBD 1, PSA 58.89, QED 0.48
Compound (SMILES): CCOc1ccccc1CNc1ncnn1-c1cccc(Cl)c1Cl
InChIKey: PNEILCJIFNKVOD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 363.25, ALogP 4.58, HBA 5, HBD 1, PSA 51.97, QED 0.7
Compound (SMILES): CCC(=O)N1CCC(N(C)C(=O)N[C@H]2CC[C@H](c3cc(F)cc(F)c3)CC2)CC1
InChIKey: PCVVDSNZIIIFBE-RHDGDCLCSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 407.51, ALogP 4.03, HBA 2, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): CN(C(=O)N[C@H]1CC[C@H](c2ccccc2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIKey: UKTYHCYZFWBGRW-IYARVYRRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 393.55, ALogP 2.78, HBA 3, HBD 1, PSA 69.72, QED 0.86
Compound (SMILES): CC(=O)N1CCC(N(C)C(=O)N[C@H]2CC[C@H](c3cc(F)cc(F)c3)CC2)CC1
InChIKey: WZHXVKWOVBWNIB-RHDGDCLCSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 393.48, ALogP 3.64, HBA 2, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2)no1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: MQBORCUJZLLNKH-XCBLFTOQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in insect cell
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 378.45, ALogP 1.19, HBA 7, HBD 1, PSA 119.39, QED 0.83
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2cc(OCCO)c(C#Cc3ccc(F)cc3)cc2N1
InChIKey: MYEKYFUWNWDWRH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat recombinant mGluR2 expressed in CHO cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 480.5, ALogP 4.25, HBA 6, HBD 2, PSA 88.74, QED 0.42
Compound (SMILES): N#CCOc1cc2c(cc1C#Cc1ccccc1)NC(=O)CC(c1cccc(-n3ccnc3)c1)=N2
InChIKey: MIKJDYQBHVZYBY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat recombinant mGluR2 expressed in CHO cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 457.49, ALogP 4.64, HBA 6, HBD 1, PSA 92.3, QED 0.45
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: GIPDHXNINYPYMG-YHCKDDSDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 590.76, ALogP 6.33, HBA 4, HBD 3, PSA 89.87, QED 0.19
Compound (SMILES): C=CCOc1cc(/C=C2\SC(=S)NC2=O)ccc1OC
InChIKey: XECUDYCSFQSVRY-WQLSENKSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 307.4, ALogP 2.75, HBA 5, HBD 1, PSA 47.56, QED 0.51
Compound (SMILES): COc1ccc(/C=C2\SC(=S)NC2=O)cc1OC1CCCC1
InChIKey: JTTBHJZQWJXMQX-ZROIWOOFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 335.45, ALogP 3.51, HBA 5, HBD 1, PSA 47.56, QED 0.67
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)NC2=O)cc1OC
InChIKey: QIXJUMOJAZGOCD-XFFZJAGNSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 295.39, ALogP 2.58, HBA 5, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)NC2=O)ccc1OC
InChIKey: MZLHVKLXPFHWBX-XFFZJAGNSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 295.39, ALogP 2.58, HBA 5, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)NC2=O)cc1OCC
InChIKey: ATVVOJDARQFAJF-WQLSENKSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 309.41, ALogP 2.97, HBA 5, HBD 1, PSA 47.56, QED 0.67
Compound (SMILES): Clc1cccc(Nc2nccc(-c3cccc(N4CCNCC4)c3)n2)c1
InChIKey: UGXVRWRXHWTSCU-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of cloned CaMK2delta
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 365.87, ALogP 3.95, HBA 5, HBD 2, PSA 53.08, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(-c2ccnc(Nc3ccccc3)n2)cc1
InChIKey: CEYDYRLZZIHJMR-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of cloned CaMK2delta
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 304.35, ALogP 3.25, HBA 4, HBD 2, PSA 66.91, QED 0.78
Compound (SMILES): COC(=O)c1ccc(-c2ccnc(Nc3ccccc3)n2)cc1
InChIKey: JKUILGTUZRMWME-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of cloned CaMK2delta
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 305.34, ALogP 3.67, HBA 5, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): O=C(N/N=C/c1cccc2c1ccn2Cc1cccc(C(F)(F)F)c1)c1ccc(O)c(Cl)c1
InChIKey: ZNEXIGLGMWGMLN-VFLNYLIXSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Displacement of [125I]PACAP27 from PAC1R expressed in HEK293f cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 471.87, ALogP 5.83, HBA 4, HBD 2, PSA 66.62, QED 0.28
Compound (SMILES): [N-]=[N+]=Nc1ccc(C(=O)NC(CCCCNC(=O)CCCCC2SCC3NC(=O)NC32)C(=O)NCCSSCCC(=O)NCCCCCCN(CCc2c[nH]c3ccccc23)Cc2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: LFBXOZCBTKPDGX-LKUDQCMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of flag tagged HDAC1 in HEK293 cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1097.45
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)C(=O)N12)C(=O)c1nc2ccccc2s1
InChIKey: XZWDCQQEBVTPIG-YHGPEZAFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 562.7, ALogP 1.39, HBA 8, HBD 5, PSA 170.53, QED 0.11
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(OCc2ccc(C(C)C)cc2)c1OC
InChIKey: FEJPIZUOABLPHH-CCVNUDIWSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Displacement of [125I]PACAP27 from PAC1R expressed in HEK293f cells
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 482.96, ALogP 5.53, HBA 6, HBD 2, PSA 89.38, QED 0.31
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(OCc2c(C)c(C)cc(C)c2C)c1OC
InChIKey: OYKNVBVUXOTHAQ-VFLNYLIXSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Displacement of [125I]PACAP27 from PAC1R expressed in HEK293f cells
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 496.99, ALogP 5.64, HBA 6, HBD 2, PSA 89.38, QED 0.31
Compound (SMILES): CC(C)N1CCCN(c2ncccc2CNc2nncn2-c2cccc(Cl)c2Cl)CC1
InChIKey: UBJVAOYGNJJZDF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 460.41, ALogP 4.5, HBA 7, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: QRBIRSCLEVEODD-BDTNDASRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin.
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 549.7, ALogP 1.84, HBA 7, HBD 4, PSA 155.8, QED 0.12
Compound (SMILES): NC(=O)CN1CCCN(c2ncccc2CNc2nncn2-c2cccc(Cl)c2Cl)CC1
InChIKey: DTFRXXKIBRYMQX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 475.38, ALogP 2.58, HBA 8, HBD 2, PSA 105.2, QED 0.54
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)c1nn(-c2ccc(N(C)C)cc2)c(=O)o1)C(C)C)C(C)C
InChIKey: IZCZCBUQUYQEGH-ACRUOGEOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 558.64, ALogP 1.59, HBA 10, HBD 2, PSA 156.08, QED 0.41
Compound (SMILES): COc1ccc(CNc2ncnn2-c2cccc(Cl)c2Cl)cc1
InChIKey: NZWXRAADBLOHQL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 349.22, ALogP 4.19, HBA 5, HBD 1, PSA 51.97, QED 0.75
Compound (SMILES): CN(C(=O)N[C@H]1CC[C@@H](c2ccccc2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIKey: UKTYHCYZFWBGRW-HDICACEKSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 393.55, ALogP 2.78, HBA 3, HBD 1, PSA 69.72, QED 0.86
Compound (SMILES): CC(=O)N1CCC(N(C)C(=O)N[C@H]2CC[C@H](c3ccccc3)CC2)CC1
InChIKey: YXJVHGRECXOLSW-WGSAOQKQSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 357.5, ALogP 3.37, HBA 2, HBD 1, PSA 52.65, QED 0.9
Compound (SMILES): CNc1ccc(C(C)(C)C(=O)N[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)cn1
InChIKey: TUJYKUDQFPOWHV-JFCQCOQKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 370.5, ALogP 2.2, HBA 4, HBD 3, PSA 97.11, QED 0.74
Compound (SMILES): COCCOc1cc2c(cc1C#Cc1ccccc1)NC(=O)CC(c1cccc(-n3ccnc3)c1)=N2
InChIKey: RMNNCRGKNMWAII-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat recombinant mGluR2 expressed in CHO cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 476.54, ALogP 4.76, HBA 6, HBD 1, PSA 77.74, QED 0.32
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2cc(OCCO)c(C#Cc3ccccc3)cc2N1
InChIKey: VLBYHFRQWRWEEI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat recombinant mGluR2 expressed in CHO cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 462.51, ALogP 4.11, HBA 6, HBD 2, PSA 88.74, QED 0.44
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: SRDVMFLKEOZHGC-BIPWTBDMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 514.67, ALogP 4.66, HBA 4, HBD 3, PSA 89.87, QED 0.37
Compound (SMILES): O=C1CC(c2cccc(-n3cnnn3)c2)=Nc2ccc(C#Cc3ccc(F)cc3)cc2N1
InChIKey: KNCGPBVBGQNEPA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat recombinant mGluR2 expressed in CHO cells
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 422.42, ALogP 3.66, HBA 6, HBD 1, PSA 85.06, QED 0.5
Compound (SMILES): C[C@@H](NC(=O)[C@@H](Cc1ccccc1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)C(=O)O
InChIKey: OJPHTSOMTCBSRQ-KGQOEIRESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 438.57, ALogP 3.44, HBA 4, HBD 3, PSA 89.87, QED 0.59
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)cc1
InChIKey: VDIYQHFWCBWRJR-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against recombinant human RAF proto-oncogene serine/threonine-protein kinase
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 327.39, ALogP 4.81, HBA 3, HBD 1, PSA 50.8, QED 0.58
Compound (SMILES): COc1cc(/C=C2\SC(=S)NC2=O)cc(OC)c1OC
InChIKey: DIAAFVBEJDBJAC-POHAHGRESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 64820 nM (pChEMBL 4.190000057220459)
Descriptors: MW 311.38, ALogP 2.2, HBA 6, HBD 1, PSA 56.79, QED 0.68
Compound (SMILES): Clc1ccccc1-c1nc(-c2ccccc2)[nH]c1-c1ccncc1
InChIKey: QUZUYBVTTGUAGJ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against recombinant human RAF proto-oncogene serine/threonine-protein kinase
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 331.81, ALogP 5.46, HBA 2, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: BZGZTAKGLPGMAV-ZWKOTPCHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 608.75, ALogP -1.06, HBA 9, HBD 9, PSA 258.13, QED 0.04
Compound (SMILES): COc1cccc(/C=C2\SC(=S)NC2=O)c1OC
InChIKey: DCFBHAYQQWSRFH-TWGQIWQCSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 54650 nM (pChEMBL 4.260000228881836)
Descriptors: MW 281.36, ALogP 2.19, HBA 5, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): C[C@]12C[C@@H](Cc3ccccc3)CC(=O)N1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc3ccccc3s1)CS2
InChIKey: OFPGXCBWRBIHGW-GKHSXJPSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 578.76, ALogP 3.54, HBA 7, HBD 4, PSA 141.27, QED 0.12
Compound (SMILES): COc1cc(/C=C2\SC(=S)NC2=O)ccc1O
InChIKey: OWXPWWRBBBGOLO-UITAMQMPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by amplex red assay
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 267.33, ALogP 1.89, HBA 5, HBD 2, PSA 58.56, QED 0.63
Compound (SMILES): O=C(O)Cc1ccc(-c2ccnc(Nc3ccccc3)n2)cc1
InChIKey: PXWBHIUETTVGGD-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of cloned CaMK2delta
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 305.34, ALogP 3.51, HBA 4, HBD 2, PSA 75.11, QED 0.75
Compound (SMILES): Cn1nnnc1C(=O)[C@@H](NC(=O)[C@@H]1CC[C@H]2CN(S(=O)(=O)Cc3ccccc3)CC(=O)N21)[C@H]1CC[C@H](N)CC1
InChIKey: DFDTTXLYOCLPSE-HVAMYJMISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 558.67, ALogP -0.4, HBA 10, HBD 2, PSA 173.48, QED 0.41
Compound (SMILES): COC(=O)n1nnnc1C(=O)[C@@H](NC(=O)[C@@H]1CC[C@H]2CN(S(=O)(=O)Cc3ccccc3)CC(=O)N21)[C@H]1CC[C@H](N)CC1
InChIKey: KFYSIKOPOKURAL-HVAMYJMISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 602.67, ALogP -0.32, HBA 12, HBD 2, PSA 199.78, QED 0.3
Compound (SMILES): CCc1ccc(-c2c(-c3cc(C)no3)c(=O)[nH]c3ccc(Cl)cc23)cc1
InChIKey: QQBZYCMMAPITCR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic macrophage colony-stimulating factor 1 receptor by fluorescence polarization
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 364.83, ALogP 5.37, HBA 3, HBD 1, PSA 58.89, QED 0.53
Compound (SMILES): Cc1cc(-c2c(-c3ccccc3)c3ncccc3[nH]c2=O)on1
InChIKey: ONSNOFPLSSFUNZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic macrophage colony-stimulating factor 1 receptor by fluorescence polarization
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 303.32, ALogP 3.55, HBA 4, HBD 1, PSA 71.78, QED 0.61
Compound (SMILES): Cc1ccc(-c2c(-c3cc(C)no3)c(=O)[nH]c3ccc(Cl)cc23)cc1
InChIKey: XIUKEHFAYZGOAQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic macrophage colony-stimulating factor 1 receptor by fluorescence polarization
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 350.81, ALogP 5.12, HBA 3, HBD 1, PSA 58.89, QED 0.55
Compound (SMILES): Cc1nnc(NCc2cccnc2-c2ccsc2)n1-c1cccc(Cl)c1Cl
InChIKey: SMJNWZUHIGQMEW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 416.34, ALogP 5.62, HBA 6, HBD 1, PSA 55.63, QED 0.46
Compound (SMILES): Clc1cccc(-n2cnnc2NCc2cccnc2Oc2cccnc2)c1Cl
InChIKey: IUAINWKZJNBYDA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 413.27, ALogP 4.77, HBA 7, HBD 1, PSA 77.75, QED 0.49
Compound (SMILES): COc1ccccc1CNc1ncnn1-c1cccc(Cl)c1Cl
InChIKey: FIPGHEZHGRHZAG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 349.22, ALogP 4.19, HBA 5, HBD 1, PSA 51.97, QED 0.75
Compound (SMILES): COc1cccc(CNc2ncnn2-c2cccc(Cl)c2Cl)c1
InChIKey: NDEXJKLNXFESDA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 349.22, ALogP 4.19, HBA 5, HBD 1, PSA 51.97, QED 0.75
Compound (SMILES): CC(=O)N1CCC(N(C)C(=O)N[C@H]2CC[C@@H](c3ccccc3)CC2)CC1
InChIKey: YXJVHGRECXOLSW-KDURUIRLSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 357.5, ALogP 3.37, HBA 2, HBD 1, PSA 52.65, QED 0.9
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)c1ccc(N2CCOCC2)nc1
InChIKey: UBUBJGOGXPNWEC-KFLCZLSXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 426.56, ALogP 1.99, HBA 5, HBD 2, PSA 97.55, QED 0.75
Compound (SMILES): CC(C)c1cccc(CN2CCC(CCCC(=O)c3ncco3)CC2)c1
InChIKey: NFPIJCNXUVBLSI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 354.49, ALogP 5.06, HBA 4, HBD 0, PSA 46.34, QED 0.62
Compound (SMILES): CC(C)c1ccc(CN2CCC(CCCC(=O)c3ncco3)CC2)cc1
InChIKey: QJPYHMDMBYNWSJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 354.49, ALogP 5.06, HBA 4, HBD 0, PSA 46.34, QED 0.62
Compound (SMILES): CC(C)Oc1ccc(CN2CCC(CCCC(=O)c3ncco3)CC2)cc1
InChIKey: GVXDQGARTXJGFK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 370.49, ALogP 4.73, HBA 5, HBD 0, PSA 55.57, QED 0.6
Compound (SMILES): O=C(CCCC1CCN(C(=O)C2CCCCC2)CC1)c1ncco1
InChIKey: QXXMHLXMCYBHMV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 332.44, ALogP 3.85, HBA 4, HBD 0, PSA 63.41, QED 0.74
Compound (SMILES): O=C(CCCC1CCN(C(=O)CCc2ccccc2)CC1)c1ncco1
InChIKey: QUIASLVKTLGQFG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 354.45, ALogP 3.9, HBA 4, HBD 0, PSA 63.41, QED 0.67
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1ccccc1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)C(=O)O
InChIKey: OJPHTSOMTCBSRQ-MBEBEXRASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 438.57, ALogP 3.44, HBA 4, HBD 3, PSA 89.87, QED 0.59
Compound (SMILES): O=C(CCCC1CCN(C(=O)Cc2ccccc2)CC1)c1ncco1
InChIKey: VQGPWHQAPNTGCD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 340.42, ALogP 3.51, HBA 4, HBD 0, PSA 63.41, QED 0.72
Compound (SMILES): C[C@H]1CN(CCC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: RMXKGIPQCLKWKR-MWYIXNDJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 549.11, ALogP 5.76, HBA 4, HBD 2, PSA 81.08, QED 0.34
Compound (SMILES): O=Cc1ccc2c(c1)OCO2
InChIKey: SATCULPHIDQDRE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 150.13, ALogP 1.23, HBA 3, HBD 0, PSA 35.53, QED 0.56
Compound (SMILES): C[C@H]1CN(CCC(=O)N(Cc2ccc(-c3ccccc3)cc2)[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: QIDWLHXLGKPNAX-WLKPAHIHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 590.76, ALogP 6.77, HBA 4, HBD 2, PSA 81.08, QED 0.2
Compound (SMILES): N=C(N)NCCC[C@@H](CN1CCCCC1)NC(=O)[C@H](N)Cc1ccc(F)cc1
InChIKey: QNBNBZCNHHZCFZ-ZWKOTPCHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1 receptor expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 392.52, ALogP 0.93, HBA 4, HBD 5, PSA 120.26, QED 0.23
Compound (SMILES): Clc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)c1
InChIKey: SPVCHCDBUMRZBA-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against recombinant human RAF proto-oncogene serine/threonine-protein kinase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 331.81, ALogP 5.46, HBA 2, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)CCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIKey: WOLHGVQMGPTOEN-FCHUYYIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 656.77, ALogP -0.33, HBA 9, HBD 9, PSA 271.27, QED 0.03
Compound (SMILES): O=C(O)c1ccc(-c2ccnc(Nc3cccc(Cl)c3)n2)cc1
InChIKey: ULVLDPPOILTDEH-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of cloned CaMK2delta
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 325.76, ALogP 4.24, HBA 4, HBD 2, PSA 75.11, QED 0.75
Compound (SMILES): N[C@H]1CC[C@H]([C@H](NC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)C(=O)c2nccs2)CC1
InChIKey: YZQIICAYGKMHGV-JSSYZSAGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 559.71, ALogP 1.53, HBA 8, HBD 2, PSA 142.77, QED 0.47
Compound (SMILES): Cc1nc(C(=O)[C@@H](NC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)[C@H]2CC[C@H](N)CC2)sc1C(=O)O
InChIKey: DWUQFZTZODUVSJ-JSSYZSAGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 617.75, ALogP 1.54, HBA 9, HBD 3, PSA 180.07, QED 0.35
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)CCc1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: FFYWSDGJFSQDBD-FCHUYYIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 672.84, ALogP 0.14, HBA 9, HBD 9, PSA 258.13, QED 0.04
Compound (SMILES): Cc1cc(-c2c(-c3ccccc3)c3cc(Cl)ncc3[nH]c2=O)on1
InChIKey: XDJZWOKADJPYOE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cytoplasmic macrophage colony-stimulating factor 1 receptor by fluorescence polarization
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 337.77, ALogP 4.21, HBA 4, HBD 1, PSA 71.78, QED 0.56
Compound (SMILES): O=C(N/N=C/c1cccc(COc2ccc(C(F)(F)F)cc2)c1)c1ccc(O)c(Cl)c1
InChIKey: BJEJRRCSYWRGIP-KKMKTNMSSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Displacement of [125I]PACAP27 from PAC1R expressed in HEK293f cells
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 448.83, ALogP 5.41, HBA 4, HBD 2, PSA 70.92, QED 0.39
Compound (SMILES): Clc1cccc(-n2cnnc2NCc2cccnc2-c2ccsc2)c1Cl
InChIKey: NQJABPKGLMCHBX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 402.31, ALogP 5.31, HBA 6, HBD 1, PSA 55.63, QED 0.49
Compound (SMILES): Clc1cccc(-n2cnnc2NCc2cccnc2N2CCCC2)c1Cl
InChIKey: LZTKVXLGNNGLLJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 389.29, ALogP 4.18, HBA 6, HBD 1, PSA 58.87, QED 0.71
Compound (SMILES): Cc1ccccc1CNc1ncnn1-c1cccc(Cl)c1Cl
InChIKey: YTVHKELEXNLTAN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 333.22, ALogP 4.49, HBA 4, HBD 1, PSA 42.74, QED 0.76
Compound (SMILES): Cc1cccc(CNc2ncnn2-c2cccc(Cl)c2Cl)c1
InChIKey: YGUBSOHTOUBYGO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 333.22, ALogP 4.49, HBA 4, HBD 1, PSA 42.74, QED 0.76
Compound (SMILES): Cc1ccc(CNc2ncnn2-c2cccc(Cl)c2Cl)cc1
InChIKey: SMEDDRTWNSQIPY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 333.22, ALogP 4.49, HBA 4, HBD 1, PSA 42.74, QED 0.76
Compound (SMILES): Clc1cccc(-n2ncnc2NCc2ccccc2)c1Cl
InChIKey: HYSZOHVKIGJZTP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 319.2, ALogP 4.19, HBA 4, HBD 1, PSA 42.74, QED 0.78
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)c1ccc(C#N)cn1
InChIKey: ZTAWWPCARCIRRE-ZCHFLCOESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 366.47, ALogP 2.03, HBA 4, HBD 2, PSA 108.87, QED 0.85
Compound (SMILES): O=C(CCCC1CCN(Cc2ccc(Br)cc2)CC1)c1ncco1
InChIKey: IUXMSXOFTLPHFI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 391.31, ALogP 4.7, HBA 4, HBD 0, PSA 46.34, QED 0.64
Compound (SMILES): CC(C)Oc1cccc(CN2CCC(CCCC(=O)c3ncco3)CC2)c1
InChIKey: ZKQSXLPQJMOARC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 370.49, ALogP 4.73, HBA 5, HBD 0, PSA 55.57, QED 0.6
Compound (SMILES): Fc1ccc(-c2nc(Cc3ccccc3)nc3c2CCNC3)cc1
InChIKey: BDSYYLWUXGKBCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in mouse NIH3T3 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 319.38, ALogP 3.52, HBA 3, HBD 1, PSA 37.81, QED 0.8
Compound (SMILES): Fc1ccc(-c2nc(Cc3ccccc3)nc3c2CNCCC3)cc1
InChIKey: BDJOTYIJPCMYCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in mouse NIH3T3 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 333.41, ALogP 3.91, HBA 3, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): O=C1CC(c2cccc(-n3ccnn3)c2)=Nc2ccc(C#Cc3ccc(F)cc3)cc2N1
InChIKey: ZJVVIBCRAAVRJW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 assessed as effect on (1S,3R)-ACPD-induced inhibition of forskolin-stimulated cAMP production
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 421.44, ALogP 4.27, HBA 5, HBD 1, PSA 72.17, QED 0.49