lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1nc(C)c2c1CCN(C(C(=O)NC)c1ccccc1)C2CCc1ccccc1C
InChIKey: RNPXKOGDSZSWJN-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 1031 nM (pChEMBL 5.989999771118164)
Descriptors: MW 430.6, ALogP 4.54, HBA 4, HBD 1, PSA 50.16, QED 0.6
Compound (SMILES): CCn1nc(C)c2c1CCN(C(C(=O)NC)c1ccccc1)C2CCc1cccc(C)c1
InChIKey: GVRHRBWMTIBLNU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 430.6, ALogP 4.54, HBA 4, HBD 1, PSA 50.16, QED 0.6
Compound (SMILES): CCn1nc(C)c2c1CCN(C(C(=O)NC)c1ccccc1)C2CCc1ccc(C)cc1
InChIKey: YVQBKJZIAAENQZ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 430.6, ALogP 4.54, HBA 4, HBD 1, PSA 50.16, QED 0.6
Compound (SMILES): O=C(Nc1ccc(-c2ccc(Cl)cc2Cl)cn1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: LEWACPFOEQGDQI-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 462.31, ALogP 4.21, HBA 5, HBD 3, PSA 108.39, QED 0.54
Compound (SMILES): COc1ccc2c(c1)C(O)=C(C(=O)Nc1ccc(-c3ccc(Cl)c(Cl)c3)cc1)NS2(=O)=O
InChIKey: XBXICGFOGCUILQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 491.35, ALogP 4.83, HBA 5, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1)C1=C(O)c2cc(O)ccc2S(=O)(=O)N1
InChIKey: OMCDXHFWBWVZIU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 477.33, ALogP 4.52, HBA 5, HBD 4, PSA 115.73, QED 0.44
Compound (SMILES): COc1ccc2c(c1)S(=O)(=O)NC(C(=O)Nc1ccc(-c3ccc(Cl)c(Cl)c3)cc1)=C2O
InChIKey: MNXKWBLIHKJFDO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 491.35, ALogP 4.83, HBA 5, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C
InChIKey: LKLHQYZTMSNKTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 499.49, ALogP 5.73, HBA 4, HBD 1, PSA 40.51, QED 0.43
Compound (SMILES): Cc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1C
InChIKey: RGKBLDWBOBJRMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 499.49, ALogP 5.64, HBA 4, HBD 1, PSA 40.51, QED 0.41
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C
InChIKey: PZNBMHSUVCMXGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 527.54, ALogP 6.51, HBA 4, HBD 1, PSA 40.51, QED 0.31
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3cc(-c4ccccc4)[nH]c3C)CC2)c1C
InChIKey: ZQHYSZHNEDNQGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 444.62, ALogP 4.94, HBA 3, HBD 2, PSA 51.37, QED 0.48
Compound (SMILES): CCCN(CCC)c1cc(C(=O)Nc2ccc3[nH]ncc3c2)ncn1
InChIKey: HEOCCRUCQYASRO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 338.42, ALogP 3.23, HBA 5, HBD 2, PSA 86.8, QED 0.69
Compound (SMILES): Cc1cc2[nH]ncc2cc1NC(=O)c1cc(N(C)C2CCCCC2)ncn1
InChIKey: HIRJAQVDBPWMCT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 364.45, ALogP 3.68, HBA 5, HBD 2, PSA 86.8, QED 0.74
Compound (SMILES): Cc1cc2[nH]ncc2cc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIKey: YYDJCLCSBYCSCO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 404.52, ALogP 4.46, HBA 5, HBD 2, PSA 86.8, QED 0.63
Compound (SMILES): CCCN(CC1CC1)c1cc(C(=O)Nc2cc3cn[nH]c3cc2C)ncn1
InChIKey: HBYWKRMABUTRHT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 364.45, ALogP 3.54, HBA 5, HBD 2, PSA 86.8, QED 0.67
Compound (SMILES): Cc1cc(S(=O)(=O)NCC(=O)O)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIKey: RPSCCGWFQDERCL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 501.61, ALogP 2.95, HBA 7, HBD 3, PSA 141.59, QED 0.45
Compound (SMILES): CC1(C)Cc2nc(C3CCCC3)c(C(=O)c3ccc(C(F)(F)F)cc3)c(CCl)c2[C@@H](O)C1
InChIKey: PRAISEVVHNSPBH-IBGZPJMESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 465.94, ALogP 6.73, HBA 3, HBD 1, PSA 50.19, QED 0.4
Compound (SMILES): CCOC(=O)c1c(C(=O)c2ccc(C(F)(F)F)cc2)c(C2CCCC2)nc2c1[C@@H](O)CC(C)(C)C2
InChIKey: NUUAAEWPIAAMPD-IBGZPJMESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 489.53, ALogP 6.17, HBA 5, HBD 1, PSA 76.49, QED 0.4
Compound (SMILES): CC1(C)Cc2nc(C3CCCC3)c(C(=O)c3ccc(C(F)(F)F)cc3)c(C3CCN(C(=O)OCc4ccccc4)CC3)c2[C@@H](O)C1
InChIKey: GODKUPZJCFJNMU-LJAQVGFWSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 634.74, ALogP 8.51, HBA 5, HBD 1, PSA 79.73, QED 0.28
Compound (SMILES): CC1(C)Cc2nc(C3CCCC3)c(C(=O)c3ccc(C(F)(F)F)cc3)c(C3CCNCC3)c2[C@@H](O)C1
InChIKey: JVAFBDUHJCPZEG-QFIPXVFZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 500.61, ALogP 6.46, HBA 4, HBD 2, PSA 62.22, QED 0.47
Compound (SMILES): CC1(C)Cc2nc(C3CCCC3)c(C(=O)c3ccc(C(F)(F)F)cc3)c(CN3CCCCC3)c2[C@@H](O)C1
InChIKey: RPIAKVXSVFFISQ-DEOSSOPVSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 514.63, ALogP 6.98, HBA 4, HBD 1, PSA 53.43, QED 0.44
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(NC[C@@H](N)Cc4ccc(Cl)cc4)s3)cc12
InChIKey: VFMSDTSKEUYQCV-HNNXBMFYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 398.92, ALogP 4.03, HBA 6, HBD 3, PSA 92.51, QED 0.46
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc12
InChIKey: KRKDQSSYLDUOBP-HNNXBMFYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 432.48, ALogP 4.39, HBA 6, HBD 3, PSA 92.51, QED 0.42
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(NC[C@@H](N)Cc4ccc(Cl)cc4Cl)s3)cc12
InChIKey: ZJVCNOOQHUYJRJ-AWEZNQCLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 433.37, ALogP 4.68, HBA 6, HBD 3, PSA 92.51, QED 0.41
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(NC[C@@H](N)Cc4ccc(F)c(F)c4)s3)cc12
InChIKey: NQKAFIFFMXPFFK-ZDUSSCGKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 400.46, ALogP 3.65, HBA 6, HBD 3, PSA 92.51, QED 0.46
Compound (SMILES): CCc1n[nH]c2ccc(-c3nnc(NC[C@@H](N)Cc4ccccc4)s3)cc12
InChIKey: ANYCWFADTHVOPB-HNNXBMFYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 378.51, ALogP 3.63, HBA 6, HBD 3, PSA 92.51, QED 0.46
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4cccnc4)[C@@H]2N3C)cc1
InChIKey: IVUNVRNLNHSVHE-YTMVLYRLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.62, ALogP 5.8, HBA 5, HBD 1, PSA 57.7, QED 0.49
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4ccncc4)[C@@H]2N3C)cc1
InChIKey: YSWSTCPJOBIUIS-YTMVLYRLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 470.62, ALogP 5.8, HBA 5, HBD 1, PSA 57.7, QED 0.49
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCN4CCCCC4)[C@@H]2N3C)cc1
InChIKey: NAOITOTXKYLVEE-YTMVLYRLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 476.67, ALogP 5.65, HBA 5, HBD 1, PSA 48.05, QED 0.58
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: MLBSVOUQVBGEQL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.4, ALogP 5.41, HBA 4, HBD 2, PSA 45.15, QED 0.5
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccccc3F)cs2)cc1
InChIKey: JGPHUSPVLXVWPA-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of VCP assessed as conversion of ATP to ADP by enzyme coupled glucokinase assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 286.33, ALogP 4.4, HBA 4, HBD 2, PSA 45.15, QED 0.7
Compound (SMILES): COc1ccccc1-c1csc(Nc2ccc(O)cc2)n1
InChIKey: CNRZTWUAXBOESR-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of VCP assessed as conversion of ATP to ADP by enzyme coupled glucokinase assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 298.37, ALogP 4.27, HBA 5, HBD 2, PSA 54.38, QED 0.71
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccccc3C(F)(F)F)cs2)cc1
InChIKey: DOHCEQPDQNDPBX-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of VCP assessed as conversion of ATP to ADP by enzyme coupled glucokinase assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 336.34, ALogP 5.28, HBA 4, HBD 2, PSA 45.15, QED 0.64
Compound (SMILES): N[C@H](CCc1nc(-c2ccc3cnccc3c2)no1)Cc1ccc(C(F)(F)F)cc1
InChIKey: IHTIFKUCLCXNDN-LJQANCHMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 412.42, ALogP 4.81, HBA 5, HBD 1, PSA 77.83, QED 0.49
Compound (SMILES): N[C@H](CNc1nnc(-c2ccc3cnccc3c2)o1)Cc1ccc(C(F)(F)F)cc1
InChIKey: OWLZQWZFSLKVIT-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 413.4, ALogP 4.29, HBA 6, HBD 2, PSA 89.86, QED 0.49
Compound (SMILES): Nc1cc2cc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)ccc2cn1
InChIKey: XLMDNKMMDBSPSJ-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 443.5, ALogP 4.94, HBA 6, HBD 3, PSA 89.85, QED 0.39
Compound (SMILES): N[C@H](CNc1ncc(-c2ccc3cncnc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: UKXIKQXJARSCKC-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 429.47, ALogP 4.75, HBA 6, HBD 2, PSA 76.72, QED 0.46
Compound (SMILES): CC(=O)Nc1ncc(-c2ccncn2)c(-c2ccco2)n1
InChIKey: QYXNWOQUDNWQDA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 281.28, ALogP 2.15, HBA 6, HBD 1, PSA 93.8, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(-c2ccncn2)c(-c2ccco2)n1
InChIKey: NOMNHIYMMVVBNF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 280.29, ALogP 2.76, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(-c2ccncc2)c(-c2ccco2)n1
InChIKey: STFZQXRQDWXSGW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 279.3, ALogP 3.36, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2ccco2)n1)C1CC1
InChIKey: YMPAJVHRFFHIEA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 305.34, ALogP 3.75, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2ccncn2)c(-c2ccco2)n1)C1CC1
InChIKey: QLBNYHQORUEQJE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells after 3 hrs by filtration binding assay
Measurement: Ki = 3754 nM (pChEMBL 5.429999828338623)
Descriptors: MW 306.32, ALogP 3.15, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): Cn1cc(C2=C(c3cccc(C[C@H](O)CO)c3)C(=O)NC2=O)c2ccccc21
InChIKey: IVLXFYOVQYKSNO-HNNXBMFYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 376.41, ALogP 1.64, HBA 5, HBD 3, PSA 91.56, QED 0.59
Compound (SMILES): Cn1cc(C2=C(c3cccc(CC(O)CO)c3)C(=O)NC2=O)c2cc(F)ccc21
InChIKey: FDQANGQNSNERFS-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 394.4, ALogP 1.78, HBA 5, HBD 3, PSA 91.56, QED 0.58
Compound (SMILES): Cn1cc(C2=C(c3cccc(NCCCO)c3)C(=O)NC2=O)c2ccccc21
InChIKey: PHIYRFJMMCWKIZ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 375.43, ALogP 2.54, HBA 5, HBD 3, PSA 83.36, QED 0.46
Compound (SMILES): Cn1cc(C2=C(c3cccc(NCC(O)CO)c3)C(=O)NC2=O)c2cc(F)ccc21
InChIKey: RPGZQOOZHIEPJW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.42, ALogP 1.65, HBA 6, HBD 4, PSA 103.59, QED 0.46
Compound (SMILES): Cn1cc(C2=C(c3cccc(NCC(O)CO)c3)C(=O)NC2=O)c2cc(Cl)ccc21
InChIKey: ZFJJSMUJXGVEEW-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 425.87, ALogP 2.16, HBA 6, HBD 4, PSA 103.59, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)cc(OC)c1
InChIKey: FPTQIZKOHMEABG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 495.95, ALogP 4.52, HBA 9, HBD 1, PSA 107.71, QED 0.37
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccc(F)cc2)c2cc(Cl)ccc23)cc1
InChIKey: XJQUMMYPVUXKCM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 481.94, ALogP 5.21, HBA 7, HBD 1, PSA 89.25, QED 0.37
Compound (SMILES): CCOc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(CC)cc4)nnn3c3ccc(Cl)cc23)cc1
InChIKey: IUBVOUDMCXSECK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 508, ALogP 5.47, HBA 8, HBD 1, PSA 98.48, QED 0.31
Compound (SMILES): O=C1CCCN1CCCNc1nc2c(S(=O)(=O)c3ccc(Br)cc3)nnn2c2ccccc12
InChIKey: ALPBOUKITXBOCV-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 529.42, ALogP 3.3, HBA 8, HBD 1, PSA 109.56, QED 0.37
Compound (SMILES): Cc1ccc(N2CCN(c3nc4c(S(=O)(=O)c5ccc(C)c(C)c5)nnn4c4ccccc34)CC2)c(C)c1
InChIKey: CXXDUBCKKUSFCC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 526.67, ALogP 4.67, HBA 8, HBD 0, PSA 83.7, QED 0.34
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1Nc1nnc(C)c2c1cnn2-c1ccc(F)cc1F
InChIKey: LAFFLQIWULSYHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylated ATF2 after 1 hr by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 452.44, ALogP 4.49, HBA 6, HBD 2, PSA 84.73, QED 0.47
Compound (SMILES): Cc1nnc(Nc2cc(C(=O)NC3CC3)ccc2Cl)c2cnn(-c3ccc(F)cc3F)c12
InChIKey: FRPXMVDEJZMNHQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylated ATF2 after 1 hr by HTRF assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 454.87, ALogP 4.69, HBA 6, HBD 2, PSA 84.73, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Oc1nnc(C)c2c1cnn2-c1ccc(F)cc1F
InChIKey: KYFXLPVTHUBQLL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylated ATF2 after 1 hr by HTRF assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 435.43, ALogP 4.4, HBA 6, HBD 1, PSA 81.93, QED 0.5
Compound (SMILES): Cc1nnc(Nc2cc(C(=O)NC3CC3)ccc2Cl)c2cnn(-c3c(F)cccc3F)c12
InChIKey: RWOBMWKJRMCSJW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylated ATF2 after 1 hr by HTRF assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 454.87, ALogP 4.69, HBA 6, HBD 2, PSA 84.73, QED 0.46
Compound (SMILES): CCn1nc(C)c2c1CCN(C(C(=O)NC)c1ccccc1)C2CCc1ccc(OC)cc1
InChIKey: DOFLREFDMJXDCA-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 446.6, ALogP 4.24, HBA 5, HBD 1, PSA 59.39, QED 0.56
Compound (SMILES): CCc1ccc(CC[C@H]2c3c(C)nn(CC)c3CCN2[C@@H](C(=O)NC)c2ccccc2)cc1
InChIKey: PPAKYKQRBNRNGC-RPLLCQBOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 444.62, ALogP 4.79, HBA 4, HBD 1, PSA 50.16, QED 0.54
Compound (SMILES): CCc1ccc(CC[C@@H]2c3c(C)nn(CC)c3CCN2[C@@H](C(=O)NC)c2ccccc2)cc1
InChIKey: PPAKYKQRBNRNGC-SHQCIBLASA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 1424 nM (pChEMBL 5.849999904632568)
Descriptors: MW 444.62, ALogP 4.79, HBA 4, HBD 1, PSA 50.16, QED 0.54
Compound (SMILES): CCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C(C)C)cc1
InChIKey: IGOJZIQKSMEGBM-LBNVMWSVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 458.65, ALogP 5.35, HBA 4, HBD 1, PSA 50.16, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1)C1=C(O)c2ccc(O)cc2S(=O)(=O)N1
InChIKey: LLTZEIOUGFZSBP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 477.33, ALogP 4.52, HBA 5, HBD 4, PSA 115.73, QED 0.44
Compound (SMILES): CN1C(C(=O)Nc2ccc(-c3ccc(Cl)c(Cl)c3)cc2)=C(O)c2ccccc2S1(=O)=O
InChIKey: UHJZWGNEOLBDMK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 475.35, ALogP 5.16, HBA 4, HBD 2, PSA 86.71, QED 0.55
Compound (SMILES): O=C(Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1)C1NS(=O)(=O)c2ccccc2C1O
InChIKey: NIXRJYAVIHNUGH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 463.34, ALogP 3.99, HBA 4, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1C(=O)O)Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: DETCJXKUURQYRY-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 479.34, ALogP 4.28, HBA 4, HBD 3, PSA 112.57, QED 0.47
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3cc(-c4ccccc4)n(C)c3C)CC2)c1C
InChIKey: DUUOOYKRZBNLGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 458.65, ALogP 4.95, HBA 4, HBD 1, PSA 40.51, QED 0.49
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCCN2CCN(c3cccc(C)c3C)CC2)c1C
InChIKey: UQAWWWMXEVRWIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins
Measurement: IC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 486.7, ALogP 5.82, HBA 4, HBD 1, PSA 40.51, QED 0.37
Compound (SMILES): CC1(C)Cc2nc(C3CCCC3)c(C(=O)c3ccc(C(F)(F)F)cc3)c(N3CCCC3)c2[C@@H](O)C1
InChIKey: TUTRAVGBVYSWPO-NRFANRHFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 486.58, ALogP 6.6, HBA 4, HBD 1, PSA 53.43, QED 0.5
Compound (SMILES): CC(C)c1nc2c(c(C3CCCCC3)c1[C@@H](O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC(C)(C)C2
InChIKey: IDGSHGWPUQMIEI-LVXARBLLSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 475.6, ALogP 7.36, HBA 3, HBD 2, PSA 53.35, QED 0.49
Compound (SMILES): CC1(C)Cc2nc(C3CCCC3)c([C@@H](O)c3ccc(C(F)(F)F)cc3)c(C3CCCCC3)c2[C@@H](O)C1
InChIKey: STYMPUZEPCZPEZ-FIPFOOKPSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 501.63, ALogP 7.89, HBA 3, HBD 2, PSA 53.35, QED 0.45
Compound (SMILES): CC(C)c1nc2c(c(C3CCCCC3)c1[C@@H](O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC1(CCC1)C2
InChIKey: UPPJNDFCGIBSES-CUNXSJBXSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 487.61, ALogP 7.5, HBA 3, HBD 2, PSA 53.35, QED 0.47
Compound (SMILES): N[C@H](CNc1nnc(-c2ccc3[nH]nc(C4CC4)c3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: VSDYUWIOYNTKSO-INIZCTEOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 458.51, ALogP 4.96, HBA 6, HBD 3, PSA 92.51, QED 0.36
Compound (SMILES): N[C@H](CNc1nnc(-c2ccc3[nH]nc(-c4ccccc4)c3c2)s1)Cc1cccc(C(F)(F)F)c1
InChIKey: ZQQBIGSVNNCTCR-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 494.55, ALogP 5.75, HBA 6, HBD 3, PSA 92.51, QED 0.27
Compound (SMILES): N[C@H](CNc1nnc(-c2ccc3[nH]ncc3c2)s1)Cc1cccc(C(F)(F)F)c1
InChIKey: OSHTXJHXSUZMOX-HNNXBMFYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.45, ALogP 4.08, HBA 6, HBD 3, PSA 92.51, QED 0.44
Compound (SMILES): N[C@H](CNc1nnc(-c2ccc3[nH]ncc3c2)s1)Cc1ccc(F)cc1
InChIKey: DXIAHMIZSNQSST-HNNXBMFYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 368.44, ALogP 3.2, HBA 6, HBD 3, PSA 92.51, QED 0.49
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCCCC1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: VXVYAAXIGIEBPP-HXUWFJFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of specific CP-55940 binding in CHO cells stably transfected with human cannabinoid receptor 1
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 460, ALogP 3.45, HBA 3, HBD 1, PSA 77.37, QED 0.56
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: HSEYCWKXEQJOKJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB1 receptor expressed in CHO cells
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 487.41, ALogP 5.31, HBA 4, HBD 1, PSA 74.13, QED 0.39
Compound (SMILES): O=[N+]([O-])c1cccc(-c2csc(Nc3ccc(O)cc3)n2)c1
InChIKey: KIIVBJSECOEYJY-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of VCP assessed as conversion of ATP to ADP by enzyme coupled glucokinase assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 313.34, ALogP 4.17, HBA 6, HBD 2, PSA 88.29, QED 0.43
Compound (SMILES): Oc1ccc(Nc2nc(-c3cccc(O)c3)cs2)cc1
InChIKey: TZAQHYDQIUBTMD-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of VCP assessed as conversion of ATP to ADP by enzyme coupled glucokinase assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 284.34, ALogP 3.96, HBA 5, HBD 3, PSA 65.38, QED 0.64
Compound (SMILES): N#Cc1ccc(-c2csc(Nc3ccc(O)cc3)n2)cc1
InChIKey: PFVFUDWXQNURLV-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of VCP assessed as conversion of ATP to ADP by enzyme coupled glucokinase assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 293.35, ALogP 4.13, HBA 5, HBD 2, PSA 68.94, QED 0.71
Compound (SMILES): N[C@H](CNc1ncc(-c2ccc3nnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: XWGKGOGQMKSECF-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 429.47, ALogP 4.75, HBA 6, HBD 2, PSA 76.72, QED 0.46
Compound (SMILES): N[C@H](CNc1ncc(-c2ccc3cn[nH]c3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: SXMJEDMPDDTFKV-INIZCTEOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 417.46, ALogP 4.69, HBA 5, HBD 3, PSA 79.62, QED 0.43
Compound (SMILES): Cn1ncc2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc21
InChIKey: GFKUTFHFJROQLY-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 431.49, ALogP 4.7, HBA 6, HBD 2, PSA 68.76, QED 0.46
Compound (SMILES): Cn1nc(N)c2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc21
InChIKey: HUZSZGBYKRTSEZ-HNNXBMFYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 2406 nM (pChEMBL 5.619999885559082)
Descriptors: MW 446.5, ALogP 4.28, HBA 7, HBD 3, PSA 94.78, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Br)c(-c2ccco2)n1)C1CC1
InChIKey: VBLOVSRAUWMBNG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 307.15, ALogP 3.45, HBA 3, HBD 1, PSA 55.13, QED 0.94
Compound (SMILES): N#Cc1ccc(NC(=O)C2CC2)nc1-c1ccco1
InChIKey: RWRIELQWXMXMNH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 253.26, ALogP 2.56, HBA 4, HBD 1, PSA 78.92, QED 0.91
Compound (SMILES): O=C(Nc1ccc(C2N=NN=N2)c(-c2ccco2)n1)C1CC1
InChIKey: MMRPFVNUEBTETA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 1 hr by scintillation proximity assay
Measurement: Ki = 1638 nM (pChEMBL 5.789999961853027)
Descriptors: MW 296.29, ALogP 3.52, HBA 7, HBD 1, PSA 104.57, QED 0.93
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2Cl)c(-c2ccco2)n1)C1CC1
InChIKey: NAEQLYJGLPELMV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 339.78, ALogP 4.41, HBA 4, HBD 1, PSA 68.02, QED 0.76
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2F)c(-c2ccco2)n1)C1CC1
InChIKey: MZFJZVHTYGETAH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 323.33, ALogP 3.89, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): O=c1[nH]c2cc(-c3ccncn3)c(-c3ccco3)nc2[nH]1
InChIKey: MKVQVZUHJKLKRR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 279.26, ALogP 1.97, HBA 5, HBD 2, PSA 100.46, QED 0.58
Compound (SMILES): Cn1c(=O)[nH]c2nc(-c3ccco3)c(-c3ccncn3)cc21
InChIKey: OWBPIGOKYQPEBA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 2444 nM (pChEMBL 5.610000133514404)
Descriptors: MW 293.29, ALogP 1.98, HBA 6, HBD 1, PSA 89.6, QED 0.61
Compound (SMILES): Nc1n[nH]c2nc(-c3ccco3)c(-c3ccncn3)cc12
InChIKey: CUIYZPCLAYEKMZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 278.28, ALogP 2.26, HBA 6, HBD 2, PSA 106.51, QED 0.58
Compound (SMILES): c1coc(-c2nc3[nH]ncc3cc2-c2ccncn2)c1
InChIKey: FUZVDFCUPYVIEA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 263.26, ALogP 2.67, HBA 5, HBD 1, PSA 80.49, QED 0.6
Compound (SMILES): c1coc(-c2nc3[nH]cnc3cc2-c2ccncn2)c1
InChIKey: NDRMSISLKTZBKD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 263.26, ALogP 2.67, HBA 5, HBD 1, PSA 80.49, QED 0.6
Compound (SMILES): O=c1[nH][nH]c2nc(-c3ccco3)c(-c3ccncn3)cc12
InChIKey: ODIWALRZUVNYHC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 279.26, ALogP 1.97, HBA 5, HBD 2, PSA 100.46, QED 0.58
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cc(OC)cc(OC)c2)c2cc(Cl)ccc23)cc1
InChIKey: JZXOXQFHOBQBRF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 524, ALogP 5.09, HBA 9, HBD 1, PSA 107.71, QED 0.31
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(NC(C)C)c2cc(Cl)ccc23)cc1
InChIKey: OQVVIIYGYCQPQB-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.93, ALogP 4.15, HBA 7, HBD 1, PSA 89.25, QED 0.51
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCCC(C)C)c2cc(Cl)ccc23)cc1
InChIKey: PYTXFDODVPXFMA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 457.99, ALogP 4.78, HBA 7, HBD 1, PSA 89.25, QED 0.43
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(OCCCN5CCCCC5)cc4)CC3)c(F)cc2c1=O
InChIKey: ILCZCCKXAQMLEM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human histamine H3 receptor expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 562.69, ALogP 4.75, HBA 7, HBD 1, PSA 78.25, QED 0.36
Compound (SMILES): c1cc(C2=NCCN2)ccc1OCCCN1CCCCC1
InChIKey: FUHXBQBWIURLSH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human histamine H3 receptor expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 287.41, ALogP 2.29, HBA 4, HBD 1, PSA 36.86, QED 0.82
Compound (SMILES): O=C(O)C1CSC(c2ccc(OCCCN3CCCCC3)cc2)N1
InChIKey: MZTQHKMNBOOZNY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human histamine H3 receptor expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 350.48, ALogP 2.73, HBA 5, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): CCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1ccc(C(C)C)cc1
InChIKey: IGOJZIQKSMEGBM-LEAFIULHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 1919 nM (pChEMBL 5.71999979019165)
Descriptors: MW 458.65, ALogP 5.35, HBA 4, HBD 1, PSA 50.16, QED 0.49
Compound (SMILES): CCn1nc(C)c2c1CCN(C(C(=O)NC)c1ccccc1)C2CCc1ccccc1F
InChIKey: DWHCERFYSXMJLW-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 434.56, ALogP 4.37, HBA 4, HBD 1, PSA 50.16, QED 0.6
Compound (SMILES): CCn1nc(C)c2c1CCN(C(C(=O)NC)c1ccccc1)C2CCc1cccc(F)c1
InChIKey: PPYIFDYCZNADPT-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 434.56, ALogP 4.37, HBA 4, HBD 1, PSA 50.16, QED 0.6
Compound (SMILES): CCn1nc(C)c2c1CCN(C(C(=O)NC)c1ccccc1)C2CCc1cccc(C(F)(F)F)c1
InChIKey: UXNWFCOQEYDTIR-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 484.57, ALogP 5.25, HBA 4, HBD 1, PSA 50.16, QED 0.5
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1CO)Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: LWRSLIGXXSCDJW-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 465.36, ALogP 4.07, HBA 4, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): c1cc2c(cc1OCCCOc1ccc3c(c1)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC4)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: ITYQNXWROCRMOE-GZALVWPRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 663, ALogP 9.25, HBA 4, HBD 0, PSA 24.94, QED 0.24
Compound (SMILES): OC(COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: GBDVIJNHGDQTDH-GZALVWPRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 679, ALogP 8.22, HBA 5, HBD 1, PSA 45.17, QED 0.27
Compound (SMILES): OC(COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)CC(O)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: RYBAJAIGSDZRBS-QGYKDISYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 723.06, ALogP 7.97, HBA 6, HBD 2, PSA 65.4, QED 0.23
Compound (SMILES): OC(CCC(O)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: JLNADPKEMQECCB-VJEXPMICSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 737.08, ALogP 8.36, HBA 6, HBD 2, PSA 65.4, QED 0.22
Compound (SMILES): OC(CCCC(O)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: YJWSCLQCWUESQL-ONFRJSAOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 751.11, ALogP 8.75, HBA 6, HBD 2, PSA 65.4, QED 0.2
Compound (SMILES): OC(CCCCC(O)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: QQXXAIPSNQQGSI-BLXGRSIQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 765.14, ALogP 9.14, HBA 6, HBD 2, PSA 65.4, QED 0.18
Compound (SMILES): OC(CCCCCC(O)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: IFHGWDZWXNZOEY-OCHHMNNESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 779.16, ALogP 9.53, HBA 6, HBD 2, PSA 65.4, QED 0.17
Compound (SMILES): OC(CCCCCCC(O)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: NXQBPUVODYUXFB-GSKBJRCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 793.19, ALogP 9.92, HBA 6, HBD 2, PSA 65.4, QED 0.16