lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: MQSLIGKXNJPGNP-BOPFTXTBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (Strand Transfer)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.52, ALogP 3.62, HBA 6, HBD 2, PSA 95.94, QED 0.5
Compound (SMILES): O=C(CN1C(=O)/C(=C2\SC(=S)N(CC(=O)Nc3ccc(C(=O)O)cc3)C2=O)SC1=S)Nc1ccc(C(=O)O)cc1
InChIKey: YQVZUDNXFIOEIP-ISLYRVAYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (Strand Transfer)
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 616.68, ALogP 2.59, HBA 10, HBD 4, PSA 173.42, QED 0.25
Compound (SMILES): CN(C)CCC(CNC(=O)Nc1cc(F)cc(F)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIKey: PLAWERWMNWXUJO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory constant towards Human melanin-concentrating hormone receptor
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 448.52, ALogP 5.36, HBA 3, HBD 2, PSA 68.16, QED 0.49
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(O)c3)C2=O)cc1OC
InChIKey: OCMSFQVPDKBEHT-WQRHYEAKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (Strand Transfer)
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 444.53, ALogP 3.64, HBA 7, HBD 2, PSA 88.1, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)cc1
InChIKey: YKIMRUGFZKCHTO-WJDWOHSUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (Strand Transfer)
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 465.55, ALogP 2.7, HBA 6, HBD 2, PSA 109.57, QED 0.5
Compound (SMILES): O=C(O)c1cc(-c2ccc(C=C3C(=O)c4ccccc4C3=O)o2)ccc1O
InChIKey: MIMODCWGTPVIBH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition constant for protein kinase B alpha (Akt1) in fluorescent enzymatic assay
Measurement: Ki = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 360.32, ALogP 3.81, HBA 5, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): O=C(O)c1cc(NCc2cccc(C#Cc3ccccc3)c2)ccc1O
InChIKey: TYJJHHIKOHVLCM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (Strand Transfer)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 343.38, ALogP 4.1, HBA 3, HBD 3, PSA 69.56, QED 0.49
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccc(C(=O)O)c(O)c1
InChIKey: NFNMSUBXDRPCNB-GDNBJRDFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (Strand Transfer)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.55, ALogP 3.77, HBA 7, HBD 3, PSA 106.94, QED 0.44
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(N)=O
InChIKey: BXSSCSKCOFKPOK-ARGVQFGUSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Inhibition of tachykinin receptor 3 expressed in human ileal carcinoid cells
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 1133.32
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc(OC)c1OC
InChIKey: QFFNDHIYOFNZKI-LDADJPATSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (Strand Transfer)
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 502.57, ALogP 3.64, HBA 8, HBD 2, PSA 114.4, QED 0.39
Compound (SMILES): CCCC(=O)c1cc2c(c(O)c1C)C(=O)C(=O)c1c(O)cccc1-2
InChIKey: YJQYHFMKGAVKDP-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of GST-tagged Tcf4 binding to human beta-catenin after 2 hrs by ELISA
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 324.33, ALogP 3.44, HBA 5, HBD 2, PSA 91.67, QED 0.67
Compound (SMILES): COc1cccc(/C=C2/SC(=S)N(CC(=O)Nc3ccc([N+](=O)[O-])cc3O)C2=O)c1
InChIKey: BFBGPABPSVARAL-LZYBPNLTSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (Strand Transfer)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.48, ALogP 3.15, HBA 8, HBD 2, PSA 122.01, QED 0.23
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCN2C(=O)/C(=C/c3ccc(OC)c(OC)c3)SC2=S)CC1
InChIKey: ZHNOAFZCOYUPEX-JXAWBTAJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (Strand Transfer)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.61, ALogP 2.6, HBA 8, HBD 0, PSA 88.62, QED 0.42
Compound (SMILES): O=C(CN1C(=O)/C(=C2\SC(=S)N(CC(=O)Nc3ccc(O)cc3)C2=O)SC1=S)Nc1ccc(O)cc1
InChIKey: KMNJQXDTVGMXGK-ISLYRVAYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (Strand Transfer)
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 560.66, ALogP 2.61, HBA 10, HBD 4, PSA 139.28, QED 0.24
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2ccc(O)c(C(=O)O)c2)C3=O)cc1
InChIKey: FZEPBVYKYHUQSQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (Strand Transfer)
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 467.41, ALogP 2.42, HBA 7, HBD 3, PSA 166.35, QED 0.48
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)COCC(=O)Nc1ccc(CC(CNCCN)CNCCN)cc1)C(C)C)C(N)=O
InChIKey: IKKYIPCELZIPRY-RNXDXMLZSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Inhibition of tachykinin receptor 3 expressed in human ileal carcinoid cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1303.6
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)COCC(=O)Nc1ccc(CC(CNCCN)CNCCN)cc1)C(C)C)C(N)=O
InChIKey: XDFRCEDKCPCBTG-KGOWMPLXSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Inhibition of tachykinin receptor 3 expressed in human ileal carcinoid cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1285.56
Compound (SMILES): O=C(NCc1ccccc1Cl)Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1
InChIKey: COWNEZLXLGOWIV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 420.83, ALogP 3.29, HBA 7, HBD 5, PSA 144.67, QED 0.43
Compound (SMILES): CN(C)CCC(CNC(=O)Nc1cccc(F)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIKey: PNDYGSWXVABTES-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 430.53, ALogP 5.22, HBA 3, HBD 2, PSA 68.16, QED 0.51
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc(C(=O)O)c(O)c1
InChIKey: LZVOLMPEQHQNLD-IUXPMGMMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (Strand Transfer)
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 472.5, ALogP 3.05, HBA 8, HBD 3, PSA 125.4, QED 0.43
Compound (SMILES): O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc(C(=O)O)cc1
InChIKey: UJYVFXUXYFDAFT-GXDHUFHOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (Strand Transfer)
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 418.52, ALogP 3.68, HBA 6, HBD 2, PSA 86.71, QED 0.55
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1cccc(C(=O)O)c1
InChIKey: IITYTQXOHMKKQJ-UVTDQMKNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (Strand Transfer)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.52, ALogP 3.68, HBA 6, HBD 2, PSA 86.71, QED 0.55
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)N4CCC(O)CC4)ccc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1
InChIKey: GVEQGAVYRVXEKL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 < 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 682.19, ALogP 8.54, HBA 6, HBD 2, PSA 104.89, QED 0.17
Compound (SMILES): Cc1ccc(C2(CNC(=O)Nc3cc(Cl)cc(Cl)c3)CCN(C)CC2)cc1
InChIKey: XWAIJWKTDQPUKU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 406.36, ALogP 5.09, HBA 2, HBD 2, PSA 44.37, QED 0.74
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cc([N+](=O)[O-])ccc3O)C2=O)cc1
InChIKey: YTIOXFDZKUWKOD-PXNMLYILSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (Strand Transfer)
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 429.48, ALogP 3.45, HBA 7, HBD 2, PSA 112.78, QED 0.25
Compound (SMILES): O=C(NN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S)c1ccccc1O
InChIKey: BUCYZUBVHMVTFC-ZROIWOOFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (Strand Transfer)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 435.32, ALogP 3.7, HBA 5, HBD 2, PSA 69.64, QED 0.57
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccc([N+](=O)[O-])cc1
InChIKey: UMCJCWDCMOSYKD-WJDWOHSUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (Strand Transfer)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.93, ALogP 4.48, HBA 6, HBD 1, PSA 92.55, QED 0.3
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C/c3ccc(-c4ccc(O)c(C(=O)O)c4)o3)nc2c1
InChIKey: YDVNJBSLEARQPA-NTEUORMPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (Strand Transfer)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.38, ALogP 4.6, HBA 5, HBD 3, PSA 123.14, QED 0.44
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)CNC(CO)C2
InChIKey: YTBGBMPLINFTBQ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of wild type human PNMT
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 352.84, ALogP 2.15, HBA 4, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2O)SC(=S)N1c1ccccc1
InChIKey: PTMNLRHJDFCBOR-ZSOIEALJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (Strand Transfer)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.4, ALogP 3.5, HBA 5, HBD 2, PSA 60.77, QED 0.65
Compound (SMILES): Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccc(O)c(C(=O)O)c1
InChIKey: ITNJMCQEWMWZLB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (Strand Transfer)
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 336.35, ALogP 2.92, HBA 5, HBD 2, PSA 92.42, QED 0.77
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(O)c(C(=O)O)c3)C2=O)cc1
InChIKey: QYWACSCGRSRNNU-WQRHYEAKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (Strand Transfer)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 472.54, ALogP 3.72, HBA 7, HBD 3, PSA 116.17, QED 0.3
Compound (SMILES): COc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)c(O)c3)C2=O)cc1OC
InChIKey: WDJZIUOLNKYCCU-VCHYOVAHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (Strand Transfer)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 488.54, ALogP 3.34, HBA 8, HBD 3, PSA 125.4, QED 0.38
Compound (SMILES): CCc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: CDDSKVQEBIGKIS-LICLKQGHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (Strand Transfer)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.52, ALogP 3.79, HBA 5, HBD 2, PSA 86.71, QED 0.54
Compound (SMILES): CN(C)CCC(CNC(=O)Nc1ccccc1)c1ccc(-c2cccc(C#N)c2)cc1
InChIKey: DALYLBALVYMXHB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 412.54, ALogP 5.08, HBA 3, HBD 2, PSA 68.16, QED 0.54
Compound (SMILES): O=S(=O)(NCCC(F)(F)F)c1ccc2c(c1)CNC(CO)C2
InChIKey: BBGYNMHUJANUFW-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of PNMT
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 338.35, ALogP 0.92, HBA 4, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccc([N+](=O)[O-])cc1O
InChIKey: XBNBVTBUUKASMK-CHHVJCJISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (Strand Transfer)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.9, ALogP 3.79, HBA 7, HBD 2, PSA 112.78, QED 0.23
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3O)C2=O)ccc1O
InChIKey: QQXHBOXKZZNQQS-YBEGLDIGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (Strand Transfer)
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 416.48, ALogP 3.04, HBA 7, HBD 3, PSA 99.1, QED 0.51
Compound (SMILES): O=C(NC(=S)Nc1ccc(O)c(C(=O)O)c1)c1ccccc1
InChIKey: VSXWNCFSXXHNAN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immuno deficiency virus type 1 integrase (Strand Transfer)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.34, ALogP 2.22, HBA 4, HBD 4, PSA 98.66, QED 0.51
Compound (SMILES): CN(C)CCC(CNC(=O)Nc1ccc(F)c(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIKey: NQSBVOSOIXBYRP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory constant towards Human melanin-concentrating hormone receptor
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 464.97, ALogP 5.87, HBA 3, HBD 2, PSA 68.16, QED 0.44
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(CNC(=O)Nc4cc(Cl)cc(Cl)c4)CCN(C4CCCCC4)CC3)cc2)c1
InChIKey: MYYWIBITHFMYPW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 561.56, ALogP 8.02, HBA 3, HBD 2, PSA 68.16, QED 0.32
Compound (SMILES): CCCn1cc2c(nc(NC(=O)NC(C)C)n3nc(-c4ccco4)nc23)n1
InChIKey: FHWNGTHQIYXIFD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 368.4, ALogP 2.67, HBA 8, HBD 2, PSA 115.17, QED 0.56
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)NC3CCCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: GBXZOCKRXCNJKL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor
Measurement: Ki = 20.53 nM (pChEMBL 7.690000057220459)
Descriptors: MW 436.52, ALogP 4.23, HBA 8, HBD 2, PSA 115.17, QED 0.47
Compound (SMILES): CCCCCCCCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ZBDBVDWBJJEVCU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor
Measurement: Ki = 4.48 nM (pChEMBL 8.350000381469727)
Descriptors: MW 486.58, ALogP 6.05, HBA 8, HBD 2, PSA 115.17, QED 0.23
Compound (SMILES): COCCN1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: RKYOBOGLUSDEKD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 537.49, ALogP 6.33, HBA 4, HBD 2, PSA 77.39, QED 0.35
Compound (SMILES): CCCn1cc2c(nc(NC(=O)NC(C)(C)C)n3nc(-c4ccco4)nc23)n1
InChIKey: BBFOWCHNGVHIHK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 382.43, ALogP 3.06, HBA 8, HBD 2, PSA 115.17, QED 0.56
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(CNC(=O)Nc4cc(Cl)cc(Cl)c4)CCN(CC4CC4)CC3)cc2)c1
InChIKey: NEQBKTFMOCGXEI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 533.5, ALogP 7.1, HBA 3, HBD 2, PSA 68.16, QED 0.34
Compound (SMILES): CCCCCNC(=O)Nc1nc2nn(CCC(C)C)cc2c2nc(-c3ccco3)nn12
InChIKey: YQFAUMVRBMZDNF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor
Measurement: Ki = 8.09 nM (pChEMBL 8.09000015258789)
Descriptors: MW 424.51, ALogP 4.09, HBA 8, HBD 2, PSA 115.17, QED 0.39
Compound (SMILES): O=C(Nc1nc2nn(CC3CCCCC3)cc2c2nc(-c3ccco3)nn12)NC1CCCCC1
InChIKey: UYTVKKQIZBUDTB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 462.56, ALogP 4.77, HBA 8, HBD 2, PSA 115.17, QED 0.44
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C(F)(F)F)cc3Cl)cc2O1
InChIKey: CLJITGDKQYRMGK-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPARdelta
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 458.86, ALogP 5.77, HBA 4, HBD 1, PSA 64.99, QED 0.51
Compound (SMILES): CC(C)NC(=O)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: FSSRJGCUQHXTMR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 444.5, ALogP 3.9, HBA 8, HBD 2, PSA 115.17, QED 0.39
Compound (SMILES): CCOC(=O)Cc1ccc(NC(=O)Nc2nc3nn(CCC(C)C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: VBYGSSNTPQTJHH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor
Measurement: Ki = 11.89 nM (pChEMBL 7.920000076293945)
Descriptors: MW 516.56, ALogP 4.53, HBA 10, HBD 2, PSA 141.47, QED 0.27
Compound (SMILES): O=C(NCC1(c2ccc(-c3cccnc3)cc2)CCNCC1)Nc1cc(Cl)cc(Cl)c1
InChIKey: LRJDGIGFZKJDPI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 455.39, ALogP 5.5, HBA 3, HBD 3, PSA 66.05, QED 0.48
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Cl)cc3Cl)cc2O1
InChIKey: XQGNTLIKFAMDPP-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPARdelta
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 425.31, ALogP 5.4, HBA 4, HBD 1, PSA 64.99, QED 0.57
Compound (SMILES): CCCN1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: JSKNMPYRKGXTLQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 521.49, ALogP 7.1, HBA 3, HBD 2, PSA 68.16, QED 0.35
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: IHTAVPQQKQQXIR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 458.53, ALogP 4.29, HBA 8, HBD 2, PSA 115.17, QED 0.39
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]nnc2c1Br
InChIKey: OMZYUVOATZSGJY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of Zea mays CK2alpha
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 434.71, ALogP 4.01, HBA 2, HBD 1, PSA 41.57, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc3nn(CCC(C)C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: SREXVYUNAYYXLG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 444.5, ALogP 4.73, HBA 8, HBD 2, PSA 115.17, QED 0.39
Compound (SMILES): N[C@@H](CC(=O)N1CCNC[C@H]1Cc1ccccc1)Cc1ccccc1F
InChIKey: JCRFZKKDIWRAQQ-RTBURBONSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline peptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.46, ALogP 2.13, HBA 3, HBD 2, PSA 58.36, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)NCCCC(=O)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: WPRTUYQAOVQLSK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 530.59, ALogP 4.22, HBA 10, HBD 2, PSA 141.47, QED 0.27
Compound (SMILES): CN1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C=O)c3)cc2)CC1
InChIKey: VLFGKNPSRVKEEZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Ability to displace [125I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 496.44, ALogP 6.26, HBA 3, HBD 2, PSA 61.44, QED 0.4
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(CNC(=O)Nc4cc(Cl)cc(Cl)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIKey: YWTHSNUPDVPAPM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 547.53, ALogP 7.63, HBA 3, HBD 2, PSA 68.16, QED 0.33
Compound (SMILES): CCCCCCCCn1cc2c(nc(NC(=O)NC3CCCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: BAQIQAPZJHPHBG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor
Measurement: Ki = 16.29 nM (pChEMBL 7.789999961853027)
Descriptors: MW 478.6, ALogP 5.55, HBA 8, HBD 2, PSA 115.17, QED 0.29
Compound (SMILES): CCCCCNC(=O)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: NFUZGLSSTVEACR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 368.4, ALogP 2.58, HBA 8, HBD 2, PSA 115.17, QED 0.51
Compound (SMILES): CCCCCCCCn1cc2c(nc(NC(=O)NCCCCC)n3nc(-c4ccco4)nc23)n1
InChIKey: MUMMFMNCMFSTKJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor
Measurement: Ki = 7.83 nM (pChEMBL 8.109999656677246)
Descriptors: MW 466.59, ALogP 5.41, HBA 8, HBD 2, PSA 115.17, QED 0.25
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)NC(C)(C)C)n3nc(-c4ccco4)nc23)n1
InChIKey: GBNHEFARCYMRAE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 410.48, ALogP 3.7, HBA 8, HBD 2, PSA 115.17, QED 0.52
Compound (SMILES): CCOC(=O)Cc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: ITXJPDGGAJBZGX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 460.45, ALogP 3.02, HBA 10, HBD 2, PSA 141.47, QED 0.37
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)CCCNC(=O)OC(C)(C)C)n3nc(-c4ccco4)nc23)n1
InChIKey: KPOHELAVENUFLP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 496.57, ALogP 4.02, HBA 10, HBD 2, PSA 141.47, QED 0.33
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
InChIKey: WRFHGDPIDHPWIQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibitory concentration against angiotensin II receptor, type 1
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 592.76, ALogP 6.54, HBA 7, HBD 1, PSA 114.1, QED 0.26
Compound (SMILES): CCCCCCCCn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCC)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ZWZGJPPUAQDYAY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor
Measurement: Ki = 9.97 nM (pChEMBL 8)
Descriptors: MW 558.64, ALogP 5.84, HBA 10, HBD 2, PSA 141.47, QED 0.14
Compound (SMILES): Ic1cncc(C2CC3CCC2N3)c1
InChIKey: IVUVTGPUTWVVQB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]-iodo-MLA binding to Nicotinic acetylcholine receptor alpha-7 in rat cerebral cortex 
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 300.14, ALogP 2.29, HBA 2, HBD 1, PSA 24.92, QED 0.81
Compound (SMILES): COc1cc(/C=C/c2cccc(O)c2)cc(OC)c1
InChIKey: KEOJBLYDMOASAY-VOTSOKGWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Proapoptotic activity against MDR human HL60R cell line
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.3, ALogP 3.58, HBA 3, HBD 1, PSA 38.69, QED 0.85
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N[C@@H](Cc3ccc(OS(=O)(=O)c4cccc5c(N(C)C)cccc45)cc3)C(=O)O)cccc12
InChIKey: LUBOPDUYHWABFG-NDEPHWFRSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibitory constant against thymidylate synthase from Escherichia coli
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 647.77, ALogP 4.87, HBA 8, HBD 2, PSA 133.32, QED 0.19
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)cc2O1
InChIKey: IBAKQHNUVPCAOH-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPARdelta
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 474.86, ALogP 5.64, HBA 5, HBD 1, PSA 74.22, QED 0.47
Compound (SMILES): CN1CCC(CNC(=O)Nc2ccccc2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: CKXLRAJXKPOYQN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Ability to displace [125I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 424.55, ALogP 5.01, HBA 3, HBD 2, PSA 68.16, QED 0.6
Compound (SMILES): Cl.NCCC(=O)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: JFSALIDEYOBGHP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 416.45, ALogP 2.26, HBA 9, HBD 2, PSA 129.16, QED 0.42
Compound (SMILES): CCCCCNC(=O)Nc1nc2nn(CC3CCCCC3)cc2c2nc(-c3ccco3)nn12
InChIKey: WHASFBUGNOXFBW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 450.55, ALogP 4.63, HBA 8, HBD 2, PSA 115.17, QED 0.38
Compound (SMILES): CC(C)NC(=O)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: KWDKLUYRGAXYRI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 430.47, ALogP 3.51, HBA 8, HBD 2, PSA 115.17, QED 0.43
Compound (SMILES): CCOC(=O)Cc1ccc(NC(=O)Nc2nc3nn(CC4CCCCC4)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: AGNCVKHAYLNUQN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 542.6, ALogP 5.06, HBA 10, HBD 2, PSA 141.47, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: VSGUJUNKCKRYFS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 444.5, ALogP 3.9, HBA 8, HBD 2, PSA 115.17, QED 0.42
Compound (SMILES): Nc1cncc(C2CC3CCC2N3)c1
InChIKey: NGZSDCWNZXUZGG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]-iodo-MLA binding to Nicotinic acetylcholine receptor alpha-7 in rat cerebral cortex 
Measurement: Ki = 732 nM (pChEMBL 6.130000114440918)
Descriptors: MW 189.26, ALogP 1.27, HBA 3, HBD 2, PSA 50.94, QED 0.7
Compound (SMILES): C=Cc1cncc(C2CC3CCC2N3)c1
InChIKey: QSTBNXJNILHTMI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]-iodo-MLA binding to Nicotinic acetylcholine receptor alpha-7 in rat cerebral cortex 
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 200.28, ALogP 2.33, HBA 2, HBD 1, PSA 24.92, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc3nn(CC4CCCCC4)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: HNFPVKCTIYNRPS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 470.54, ALogP 5.27, HBA 8, HBD 2, PSA 115.17, QED 0.36
Compound (SMILES): [O-][n+]1c2ccccc2[n+]([O-])c2cc(O)ccc21
InChIKey: BMYLMFASUBJXBU-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 228.21, ALogP 0.97, HBA 3, HBD 1, PSA 74.11, QED 0.35
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)NC(C)C)n3nc(-c4ccco4)nc23)n1
InChIKey: AUGKGFDXRDMRCM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 396.46, ALogP 3.31, HBA 8, HBD 2, PSA 115.17, QED 0.52
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(OCC=O)c(OCC=O)c4)nc2-3)cc1OC1CCCC1
InChIKey: KBXMDPUEKMYINB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4BL (PDE4BL) in baculovirus expression system
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 603.68, ALogP 4.25, HBA 12, HBD 1, PSA 149.91, QED 0.19
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: AZAIJUINKCJJMQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor
Measurement: Ki = 1.01 nM (pChEMBL 9)
Descriptors: MW 380.41, ALogP 2.73, HBA 8, HBD 2, PSA 115.17, QED 0.56
Compound (SMILES): C=CCC1(CC=C)C(=O)S[C@](C)(CCCCCCCC)C1=O
InChIKey: AGBIARLSXFYGHC-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: Increase in CPT1 activity in human MCF7 cells assessed as increase in radiolabeled palmitoylcarnitine
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 322.51, ALogP 5.48, HBA 3, HBD 0, PSA 34.14, QED 0.29
Compound (SMILES): Fc1cncc(C2CC3CCC2N3)c1
InChIKey: ZSOIHXILUCIPIN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]-iodo-MLA binding to Nicotinic acetylcholine receptor alpha-7 in rat cerebral cortex 
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 192.24, ALogP 1.83, HBA 2, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1
InChIKey: ZTPOSLAKJGFXNG-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPARdelta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 488.89, ALogP 5.69, HBA 5, HBD 1, PSA 74.22, QED 0.43
Compound (SMILES): Clc1cncc(C2CC3CCC2N3)c1
InChIKey: CYWXRIUWSBKQSY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]-iodo-MLA binding to Nicotinic acetylcholine receptor alpha-7 in rat cerebral cortex 
Measurement: Ki = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.77
Compound (SMILES): Brc1cncc(C2CC3CCC2N3)c1
InChIKey: NTQZVJCHQHEOTG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]-iodo-MLA binding to Nicotinic acetylcholine receptor alpha-7 in rat cerebral cortex 
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 253.14, ALogP 2.45, HBA 2, HBD 1, PSA 24.92, QED 0.83
Compound (SMILES): CN(C)C1CCN(c2ccc(NC(=O)C#Cc3ccccc3)cc2)C1
InChIKey: RGPASQKSEJIRKR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.44, ALogP 2.82, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)c4ccc(NC(=O)OCc5ccccc5)c5ccccc45)C(=O)O)cc3)cccc12
InChIKey: JFHSRPQQWWQYFB-UMSFTDKQSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibitory constant against thymidylate synthase from Escherichia coli
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 753.86, ALogP 6.55, HBA 9, HBD 3, PSA 168.41, QED 0.11
Compound (SMILES): C#Cc1cncc(C2CC3CCC2N3)c1
InChIKey: LHXSTKICBBCVNX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]-iodo-MLA binding to Nicotinic acetylcholine receptor alpha-7 in rat cerebral cortex 
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 198.27, ALogP 1.67, HBA 2, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): CN1C2CCC1C(c1cncc(I)c1)C2
InChIKey: XHANNERZOZVNJM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]-iodo-MLA binding to Nicotinic acetylcholine receptor alpha-7 in rat cerebral cortex 
Measurement: Ki = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 314.17, ALogP 2.64, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): CCNc1ncn(Cc2ccc(OC)c(OC3CCCC3)c2)c2nc(C(C)C)nc1-2
InChIKey: CGFRGBQJWVFTRF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4BL (PDE4BL) in baculovirus expression system
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 409.53, ALogP 4.71, HBA 7, HBD 1, PSA 74.09, QED 0.58
Compound (SMILES): O=C(O)[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: HQEQUYKKMMKSSX-PMACEKPBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of fluorescein-labeled p53 peptide from HDM2 by fluorescence polarization assay
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 581.19, ALogP 5.56, HBA 3, HBD 2, PSA 86.71, QED 0.4
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)c4cccc5cc([N+](=O)[O-])ccc45)C(=O)O)cc3)cccc12
InChIKey: ICKYKEQZWPNRNE-MHZLTWQESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibitory constant against thymidylate synthase from Escherichia coli
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 649.7, ALogP 4.71, HBA 9, HBD 2, PSA 173.22, QED 0.12
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)c4cccc5cc(N)ccc45)C(=O)O)cc3)cccc12
InChIKey: HTRZWDVKKNWTFT-MHZLTWQESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibitory constant against thymidylate synthase from Escherichia coli
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 619.72, ALogP 4.38, HBA 8, HBD 3, PSA 156.1, QED 0.15
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)c4cc5nnoc5c5ccccc45)C(=O)O)cc3)cccc12
InChIKey: VPWDSJXYLFJZOZ-SANMLTNESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibitory constant against thymidylate synthase from Escherichia coli
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 646.7, ALogP 4.34, HBA 10, HBD 2, PSA 169, QED 0.2
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1
InChIKey: WECKJONDRAUFDD-ZDUSSCGKSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 264.76, ALogP 2.16, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CN([C@@H]1CCc2c(c3ccccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: CANCTKXGRVNXFP-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 1115 nM (pChEMBL 5.949999809265137)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)c4cccc5c(NC(=O)OCc6ccccc6)cccc45)C(=O)O)cc3)cccc12
InChIKey: HUEGPYLGWYYQEQ-UMSFTDKQSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibitory constant against thymidylate synthase from Escherichia coli
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 753.86, ALogP 6.55, HBA 9, HBD 3, PSA 168.41, QED 0.11
Compound (SMILES): COc1ccccc1OCC(C)(C)c1nc2c(N)ncn(Cc3ccc(OC)c(OC4CCCC4)c3)c-2n1
InChIKey: JZEAUROSINLLHT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4BL (PDE4BL) in baculovirus expression system
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 517.63, ALogP 5.1, HBA 9, HBD 1, PSA 106.54, QED 0.31
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C(C)C)cc3Cl)cc2O1
InChIKey: KXLMPYRISGTYPQ-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPARdelta
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 432.94, ALogP 5.87, HBA 4, HBD 1, PSA 64.99, QED 0.5
Compound (SMILES): COC(=O)c1ccc(OCC(C)(C)c2nc3c(N)ncn(Cc4ccc(OC)c(OC5CCCC5)c4)c-3n2)cc1
InChIKey: KGVHJHCDZZCOPP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4BL (PDE4BL) in baculovirus expression system
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 545.64, ALogP 4.88, HBA 10, HBD 1, PSA 123.61, QED 0.28
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4cccc(F)c4)nc2-3)cc1OC1CCCC1
InChIKey: AHZYSVGQXRJFMW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4BL (PDE4BL) in baculovirus expression system
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 505.59, ALogP 5.23, HBA 8, HBD 1, PSA 97.31, QED 0.33
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(C)cc1
InChIKey: ASIGZZOVSCNZDW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant AKR1C1-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.38, ALogP 3.58, HBA 4, HBD 1, PSA 68.53, QED 0.79
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc([C@@H](C)COc4ccccc4)nc2-3)cc1OC1CCCC1
InChIKey: VPOFCSWPOLRVTI-SFHVURJKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4BL (PDE4BL) in baculovirus expression system
Measurement: Ki = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 473.58, ALogP 4.92, HBA 8, HBD 1, PSA 97.31, QED 0.37
Compound (SMILES): O=C(O)CCn1ccc2cc(OCCCNc3ccccn3)ccc21
InChIKey: AJDOOWNOWOSWPT-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphavbeta5 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 339.4, ALogP 3.39, HBA 5, HBD 2, PSA 76.38, QED 0.58
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)C1(C)CCOC1O2
InChIKey: ZEZHVLKHFYAVTB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against human plasma Butyrylcholinesterase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 263.29, ALogP 2.19, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)COc4ccc(C(N)=O)cc4)nc2-3)cc1OC1CCCC1
InChIKey: QKAIAGAOMVVSCM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4BL (PDE4BL) in baculovirus expression system
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 530.63, ALogP 4.19, HBA 9, HBD 2, PSA 140.4, QED 0.31
Compound (SMILES): COc1ccc(OCC(C)(C)c2nc3c(N)ncn(Cc4ccc(OC)c(OC5CCCC5)c4)c-3n2)cc1OC
InChIKey: MMQKMLRIZHMIAU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4BL (PDE4BL) in baculovirus expression system
Measurement: Ki = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 547.66, ALogP 5.11, HBA 10, HBD 1, PSA 115.77, QED 0.27