lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: JUMPCWAQQRLNBV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 498.41, ALogP 4.64, HBA 5, HBD 2, PSA 77.57, QED 0.52
Compound (SMILES): Nc1ncc(OCc2cccc3ccccc23)c(N)n1
InChIKey: LAPNSEFMQHJTRR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 266.3, ALogP 2.37, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): CN1CCN(C2=Cn3cccc3Sc3ccc(Br)cc32)CC1
InChIKey: JDXIFXASVQAKDO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity towards Dopamine receptor D3 in Sf9 cell membranes using [3H]7-OH-DPAT as radioligand
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 376.32, ALogP 3.92, HBA 4, HBD 0, PSA 11.41, QED 0.75
Compound (SMILES): CN1CCN(C2=Cn3c(C=O)ccc3Sc3ccccc32)CC1
InChIKey: BNUHYEGPJNDGQR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity towards Dopamine receptor D3 in Sf9 cell membranes using [3H]7-OH-DPAT as radioligand
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 325.44, ALogP 2.97, HBA 5, HBD 0, PSA 28.48, QED 0.79
Compound (SMILES): Nc1ncc(OCc2ccc(Cl)c(Cl)c2)c(N)n1
InChIKey: MNXITWCAPZPGKN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 285.13, ALogP 2.53, HBA 5, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O
InChIKey: ZDOVFDLIJJGVQM-APNXPRSCSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor7a (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 836.99, ALogP 0.21, HBA 9, HBD 11, PSA 297.27, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O
InChIKey: RAUPUVQHUFXDQT-IYLLGVDMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor10a (unknown origin)
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 851.02, ALogP 0.6, HBA 9, HBD 11, PSA 297.27, QED 0.07
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](NN2Cc3ccccc3CC2C(=O)O)CSSC[C@@H](C(=O)NN2Cc3ccccc3CC2C(=O)O)NC1=O
InChIKey: WZXPLNACSQIOBU-DEYQLAJGSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 4
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1056.28
Compound (SMILES): NC(Cn1ccc(=O)[nH]c1=O)C(=O)O
InChIKey: FACUYWPMDKTVFU-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR4 expressed in Sf9 cells
Measurement: Ki = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 199.17, ALogP -2.05, HBA 5, HBD 3, PSA 118.18, QED 0.52
Compound (SMILES): COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO.[Na+]
InChIKey: RFZVORNKUWIYLO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro for specific binding of [125I]ET1 to A10 cell expressed in endothelin A receptor
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): O=C[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: QVDJMLQSYRSZKC-UPVQGACJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Apparent inhibitory constant against human cathepsin L
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 446.5, ALogP 3.16, HBA 5, HBD 3, PSA 104.73, QED 0.42
Compound (SMILES): C[C@@]1(Cc2c[nH]c3ccccc23)NC(=O)CCCCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC1=O
InChIKey: BDKLOKRNGDIZTO-BGNUVLEZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Affinity against Cholecystokinin type B receptor expressed in CHO cells on rat brain.
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 660.77, ALogP 1.99, HBA 6, HBD 7, PSA 212.58, QED 0.16
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: GAYWHRPOIWFKIF-DDDALXFXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 463.33, ALogP 1.77, HBA 8, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): OCCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: UCHQCSDTPQKAKL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of cyclin-dependent kinase 4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: GZWUQPQBOGLSIM-MDMVXOTPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration required for intracellular cAMP accumulation by Melanocortin 4 receptor
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1570.8
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON
InChIKey: QBYHLGIJWBFDGJ-IIJHQOGRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration for intracellular cAMP accumulation in human melanocortin 1 receptor expressing HEK 293 cells; (N = 4)
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1609.82
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON
InChIKey: FHNLUGMXKXPEFR-VKYCMGGFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 3 receptor expressed in HEK293 cells; (N = 4)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1578.8
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON
InChIKey: FPYYFGFPTJRMBR-JDFSLKTNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for intracellular cAMP accumulation in human melanocortin 4 receptor expressing HEK 293 cells; (N = 4)
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1567.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: OKHXBJLIBJDJMV-KQWISETMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 3 receptor expressed in HEK293 cells; (N = 4)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1602.82
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON
InChIKey: OHFMRHZLQMSCRN-VKYCMGGFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration for intracellular cAMP accumulation in human melanocortin 1 receptor expressing HEK 293 cells; (N = 4)
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1578.8
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON
InChIKey: BNFMIJIYXXMTHD-AXXQZHOQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for intracellular cAMP accumulation in human melanocortin 4 receptor expressing HEK 293 cells; (N = 4)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1627.87
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: FLQGGHIOZAPIQO-JDFSLKTNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration for intracellular cAMP accumulation in human melanocortin 1 receptor expressing HEK 293 cells; (N = 4)
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1552.76
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIBOMRUWOWDFLG-ONEGZZNKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.43, ALogP 4.99, HBA 6, HBD 2, PSA 97.42, QED 0.62
Compound (SMILES): CC(C)(Nc1nc(NO)nc(Nc2ccc3ncsc3c2)n1)c1ccccc1
InChIKey: DOXJXXFTEWRETQ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human Insulin receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.48, ALogP 4.37, HBA 9, HBD 4, PSA 107.88, QED 0.36
Compound (SMILES): CC(C)(Nc1nc(O)nc(Nc2ccc3ncsc3c2)n1)c1ccccc1
InChIKey: BJNCGWGKNWXUIL-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human Insulin receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.46, ALogP 4.28, HBA 8, HBD 3, PSA 95.85, QED 0.48
Compound (SMILES): CCN(Cc1ccccc1)c1nc(O)nc(Nc2ccc3ncsc3c2)n1
InChIKey: CUTRRQNUXLUQCJ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human Insulin receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.46, ALogP 3.96, HBA 8, HBD 2, PSA 87.06, QED 0.53
Compound (SMILES): CC(C)N(Cc1ccccc1)c1nc(O)nc(Nc2ccc3ncsc3c2)n1
InChIKey: AODUHZPEXFCKHF-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human Insulin receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.49, ALogP 4.35, HBA 8, HBD 2, PSA 87.06, QED 0.5
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: HNEIRZJZTYYDES-VPZBFSRCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease V82A mutant
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 576.67, ALogP 2.52, HBA 9, HBD 2, PSA 132.86, QED 0.41
Compound (SMILES): CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1OC
InChIKey: IOCYQQQCJYMWDT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibitory concentration against rat metabotropic glutamate receptor 1
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 327.42, ALogP 4.19, HBA 4, HBD 0, PSA 48.42, QED 0.77
Compound (SMILES): CO[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCCO4)CC1
InChIKey: QOTAQTRFJWLFCR-XFHMXUHZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.41, ALogP 3.95, HBA 4, HBD 0, PSA 48.42, QED 0.8
Compound (SMILES): Nc1nc(NC[C@H]2CCCN2Cc2c(F)cccc2F)nc2nc(-c3ccco3)nn12
InChIKey: YRPLILVYSXPQBM-GFCCVEGCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membrane
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 426.43, ALogP 2.72, HBA 9, HBD 2, PSA 110.4, QED 0.48
Compound (SMILES): O=C(CCCCCc1ccccc1)c1nc2ccccc2o1
InChIKey: PCLBCMUYLOBYMW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Binding affinity against purified rat Fatty-acid amide hydrolase (FAAH) expressed in Escherichia coli
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 293.37, ALogP 4.81, HBA 3, HBD 0, PSA 43.1, QED 0.46
Compound (SMILES): O=S(=O)(c1cccc(F)c1)C1(F)CCN(CCc2ccc(F)cc2F)CC1
InChIKey: NJDSCCWXSSWOKI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2
Measurement: Ki = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 401.43, ALogP 3.88, HBA 3, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): O=S(=O)(c1ccccc1F)C1(F)CCN(CCc2ccc(F)cc2F)CC1
InChIKey: ZIUKNCKMMHVPCJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity against human IKr channel
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.43, ALogP 3.88, HBA 3, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2ccccc2)o1
InChIKey: JBJNKCWDUQMEEA-KTKRTIGZSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 409.61, ALogP 8.56, HBA 3, HBD 0, PSA 43.1, QED 0.15
Compound (SMILES): O=C(CN1CCC(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1F
InChIKey: LMNQDRKEXMRDPO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 379.43, ALogP 3.09, HBA 4, HBD 0, PSA 54.45, QED 0.75
Compound (SMILES): Nc1nc(N2CCN(Cc3cccc(Cl)c3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: RTXQAEFEJZZDKI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 410.87, ALogP 2.34, HBA 9, HBD 1, PSA 101.61, QED 0.55
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2ccccn2)o1
InChIKey: MTEOAQVTLKPFRA-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 410.6, ALogP 7.96, HBA 4, HBD 0, PSA 55.99, QED 0.15
Compound (SMILES): O=S(=O)(c1ccc(N2CCC2)cc1)C1(F)CCN(CCc2ccc(F)cc2F)CC1
InChIKey: WCUXCSHIFAMMQM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 438.52, ALogP 3.95, HBA 4, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): O=S(=O)(c1ccccc1)C1(F)CCN(CCc2ccc(F)cc2F)CC1
InChIKey: ADVRGUCYVUJICT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity against human IKr channel
Measurement: Ki = 2446 nM (pChEMBL 5.610000133514404)
Descriptors: MW 383.44, ALogP 3.74, HBA 3, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccc2)o1
InChIKey: GEHXWVPLQWJJQM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 333.43, ALogP 5.72, HBA 3, HBD 0, PSA 43.1, QED 0.37
Compound (SMILES): O=C(CCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: UDBYMCCQYQOBML-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 320.39, ALogP 4.72, HBA 4, HBD 0, PSA 55.99, QED 0.44
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: ILOIOIGZFHGSMS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): O=C(CCCCCc1ccccc1)c1nc2ncccc2o1
InChIKey: VPZHQLPAKFVGKX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Binding affinity for human fatty acid amide hydrolase
Measurement: Ki = 0.094 nM (pChEMBL 10.029999732971191)
Descriptors: MW 294.35, ALogP 4.21, HBA 4, HBD 0, PSA 55.99, QED 0.48
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc2ncccc2o1
InChIKey: OVFUWDCWLWBDJD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 308.38, ALogP 4.6, HBA 4, HBD 0, PSA 55.99, QED 0.45
Compound (SMILES): O=C(CCCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: DZTIVNKCUGXBSS-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 348.45, ALogP 5.5, HBA 4, HBD 0, PSA 55.99, QED 0.36
Compound (SMILES): O=C(CCCCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: URDDIAAUTHEBLU-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 362.47, ALogP 5.89, HBA 4, HBD 0, PSA 55.99, QED 0.31
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)C1(F)CCN(CCc2ccc(F)cc2F)CC1
InChIKey: VDURQHWFSXZAER-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 401.43, ALogP 3.88, HBA 3, HBD 0, PSA 37.38, QED 0.56
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cn1)N1CCN(c2ccccc2C(F)(F)F)CC1
InChIKey: JYUGYSAVKIDZKF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: In vitro inhibition of PMA-activated human TRPV1 receptor in [Ca2+] influx assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 418.34, ALogP 4.47, HBA 3, HBD 1, PSA 48.47, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(-n2cccn2)cc1)C1(F)CCN(CCc2ccc(F)cc2F)CC1
InChIKey: UQBVRNKSOWSPQR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 449.5, ALogP 3.93, HBA 5, HBD 0, PSA 55.2, QED 0.57
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cccs2)o1
InChIKey: CFBRVIBLBRUALR-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363 hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.46, ALogP 5.78, HBA 4, HBD 0, PSA 43.1, QED 0.37
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccco2)o1
InChIKey: TWQKSZUNMHKBKF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Binding affinity against purified rat Fatty-acid amide hydrolase (FAAH) expressed in Escherichia coli
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 323.39, ALogP 5.31, HBA 4, HBD 0, PSA 56.24, QED 0.4
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: HFYMEXOYISDCMY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: In vitro inhibition of PMA-activated human TRPV1 receptor in [Ca2+] influx assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 395.34, ALogP 3.36, HBA 5, HBD 1, PSA 91.61, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(-n2ccnn2)cc1)C1(F)CCN(CCc2ccc(F)cc2F)CC1
InChIKey: ROUIKLYEGNFVSJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity against human IKr channel
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 450.49, ALogP 3.32, HBA 6, HBD 0, PSA 68.09, QED 0.58
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: FADBMGBZPIJMIQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: In vitro inhibition of PMA-activated human TRPV1 receptor in [Ca2+] influx assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 418.34, ALogP 4.47, HBA 3, HBD 1, PSA 48.47, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(F)CCN(CCc2ccc(F)cc2F)CC1
InChIKey: WGCMIWIMQFOYOI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 417.88, ALogP 4.4, HBA 3, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): N#Cc1ccc(S(=O)(=O)C2(F)CCN(CCc3ccc(F)cc3F)CC2)cc1
InChIKey: RPBDTRSLAXVOEM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2
Measurement: Ki = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 408.45, ALogP 3.61, HBA 4, HBD 0, PSA 61.17, QED 0.76
Compound (SMILES): C=Cn1cc(C2=C(c3nn(CCCN(C)C)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: IIMMUGRHSXMDBU-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of human Protein kinase C gamma using [gamma-33P]-ATP
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 439.52, ALogP 3.61, HBA 6, HBD 1, PSA 72.16, QED 0.45
Compound (SMILES): O=C1NC(=O)C(c2nn(CCCN3CCCC3)c3ccccc23)=C1c1cn(-c2ccc3ccccc3c2)c2ccccc12
InChIKey: AOIKKLIBKSSHQP-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 2 using [gamma-33P]-ATP
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 565.68, ALogP 6.19, HBA 6, HBD 1, PSA 72.16, QED 0.23
Compound (SMILES): CN1CCN(CCCn2nc(C3=C(c4cn(-c5ccc6ccccc6c5)c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1
InChIKey: VJVSHXVHOJVSOB-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 2 using [gamma-33P]-ATP
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 594.72, ALogP 5.34, HBA 7, HBD 1, PSA 75.4, QED 0.25
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4ccccc4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: JXDMRMYIFDKNHE-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 2 using [gamma-33P]-ATP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 489.58, ALogP 4.5, HBA 6, HBD 1, PSA 72.16, QED 0.34
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4ccc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: XYUYSDBKGVJSKN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Inhibition of Mitogen-activated protein kinase/extracellular signal-regulated kinase 2 in P19 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.64, ALogP 5.65, HBA 6, HBD 1, PSA 72.16, QED 0.27
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cccs4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: WPSBCJTXGDVGAZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Inhibition of Mitogen-activated protein kinase/extracellular signal-regulated kinase 2 in P19 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.61, ALogP 4.56, HBA 7, HBD 1, PSA 72.16, QED 0.34
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cccc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: IGFXNXIRVKBKLL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Inhibition of Mitogen-activated protein kinase/extracellular signal-regulated kinase 2 in P19 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.64, ALogP 5.65, HBA 6, HBD 1, PSA 72.16, QED 0.27
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: GTYYDEJOAHEDLZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 559.5, ALogP 5.08, HBA 8, HBD 2, PSA 133.11, QED 0.29
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cccnc4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DNPFEENAAKLCMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Inhibition of Mitogen-activated protein kinase/extracellular signal-regulated kinase 2 in P19 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.57, ALogP 3.89, HBA 7, HBD 1, PSA 85.05, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c(F)c1
InChIKey: ZLUOAFAJSUPHOG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 532.52, ALogP 4.81, HBA 6, HBD 2, PSA 107.08, QED 0.35
Compound (SMILES): O=C1NC(=O)C(c2cn(-c3cccnc3)c3ccccc23)=C1c1[nH]nc2ccccc12
InChIKey: FURJAMJXUHRQFZ-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 2 using [gamma-33P]-ATP
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 405.42, ALogP 3.47, HBA 5, HBD 2, PSA 92.67, QED 0.45
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cncc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: LMIPLKOPDQGFNB-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 2 using [gamma-33P]-ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 540.63, ALogP 5.05, HBA 7, HBD 1, PSA 85.05, QED 0.29
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cnc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: MVMGNWUSDKNEKN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Inhibition of Mitogen-activated protein kinase/extracellular signal-regulated kinase 2 in P19 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.63, ALogP 5.05, HBA 7, HBD 1, PSA 85.05, QED 0.29
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4csc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DVXSJBDRMIDVMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Inhibition of Mitogen-activated protein kinase/extracellular signal-regulated kinase 2 in P19 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.67, ALogP 5.71, HBA 7, HBD 1, PSA 72.16, QED 0.26
Compound (SMILES): O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ccccc23)=C1c1cn(-c2ccc3ccccc3c2)c2ccccc12
InChIKey: KOVNFJBXMBASSU-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 2 using [gamma-33P]-ATP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 581.68, ALogP 5.42, HBA 7, HBD 1, PSA 81.39, QED 0.25
Compound (SMILES): NNc1ccccc1S(N)(=O)=O
InChIKey: CTEZEDIMFASQNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibitory activity against human recombinant mitochondrial isozyme CA VB
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 187.22, ALogP -0.38, HBA 4, HBD 3, PSA 98.21, QED 0.43
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(NS(=O)(=O)c3c(Cl)nc4sccn34)cc12
InChIKey: RZAXUKVIIWUIOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at 5HT6 receptor
Measurement: EC50 = 0.06457 nM (pChEMBL 10.1899995803833)
Descriptors: MW 423.95, ALogP 3.44, HBA 6, HBD 2, PSA 82.5, QED 0.5
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: WVTKBKWTSCPRNU-KYJUHHDHSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Displacement of [125I]apamin from SK3 (unknown origin) expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 622.76, ALogP 7.16, HBA 8, HBD 0, PSA 61.86, QED 0.24
Compound (SMILES): CCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: DJAZNSXADONXRQ-NRSZHQCHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human alpha thrombin
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 627.79, ALogP 1.56, HBA 8, HBD 4, PSA 189.94, QED 0.09
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCCCC4)cc3Cl)cc2O1
InChIKey: MSWIVEQMJMBBNJ-HHHXNRCGSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human PPARalpha in COS-1 cell Gal4 assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 473.01, ALogP 6.79, HBA 4, HBD 1, PSA 64.99, QED 0.41
Compound (SMILES): CC(=O)N(CCCNc1c2c(nc3ccccc13)CCCC2)CCCSc1c2c(nc3ccccc13)CCCC2
InChIKey: TWECJTVNEQDUIG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE
Measurement: Ki = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 552.79, ALogP 7.37, HBA 5, HBD 1, PSA 58.12, QED 0.16
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(O)c1nc2ccccc2s1
InChIKey: AVOZCLSHEAQFBI-KMJPJMMTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 551.72, ALogP 1.69, HBA 7, HBD 5, PSA 158.96, QED 0.13
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)c1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: YRXHPMDKEZLJQE-GEVKEYJPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human alpha thrombin
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 596.76, ALogP 4.44, HBA 6, HBD 4, PSA 141.27, QED 0.08
Compound (SMILES): CN(CCCCSc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: MWTLPACFPNMFHP-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Dissociation constant for inhibition of equine Butyrylcholinesterase (BuChE)
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 538.81, ALogP 7.85, HBA 5, HBD 1, PSA 41.05, QED 0.16
Compound (SMILES): CC(=O)N(CCCCSc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: WMLGPNPGGGQPET-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 566.82, ALogP 7.76, HBA 5, HBD 1, PSA 58.12, QED 0.15
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1)C(C)C
InChIKey: KRHCNQAFUSINQB-VBFAWGIDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human alpha thrombin
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 551.72, ALogP 1.99, HBA 7, HBD 5, PSA 164.59, QED 0.09
Compound (SMILES): CN[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: KFARXBFPTSEBNG-PDQYLBCOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human alpha thrombin
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 555.75, ALogP 2.57, HBA 7, HBD 4, PSA 155.8, QED 0.14
Compound (SMILES): Cc1[nH]c2ccc(NC(=O)c3ccc(F)cc3)cc2c1CCN(C)C
InChIKey: IIHVBDVYBDSPPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A (unknown origin) assessed as inhibition constant
Measurement: Ki > 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 339.41, ALogP 3.97, HBA 2, HBD 2, PSA 48.13, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@]1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: SCAQEXMVOPQFKF-JMGNLWMESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: The binding affinity was measured using [3H]- U-69593 against Opioid receptor kappa 1 of rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 836.99, ALogP -0.18, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CN(C)C1=NCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: WOPOJQYWLMPTOO-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 511.41, ALogP 4.63, HBA 6, HBD 2, PSA 89.93, QED 0.5
Compound (SMILES): N=C(N)c1cccc(NC(=O)Nc2cccc(C(=N)N)c2)c1
InChIKey: KRUVSRGJKCHYMY-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by enzymatic assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.33, ALogP 1.9, HBA 3, HBD 6, PSA 140.87, QED 0.38
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O.[Na+]
InChIKey: HFVAFDPGUJEFBQ-UHFFFAOYSA-M
Target: Tyrosine-protein phosphatase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P25044
Assay: Inhibitory activity against Saccharomyces cerevisiae Tyrosine phosphatase 1
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 320.28, ALogP 1.12, HBA 6, HBD 3, PSA 128.97, QED 0.45
Compound (SMILES): CNC1=NCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: QNQZREPZGYVFSK-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 497.39, ALogP 4.28, HBA 6, HBD 3, PSA 98.72, QED 0.47
Compound (SMILES): O=C(N[C@H]1c2ccccc2CC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: NNVINYYJNCKGRA-WKDCXCOVSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of protein kinase C delta
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 569.52, ALogP 3.69, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): CC(=N)N(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: XKNLDUVCXUEIJO-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 470.36, ALogP 5.32, HBA 4, HBD 3, PSA 98.18, QED 0.34
Compound (SMILES): CC(=N)NCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: LNUXTUUNLGAHRU-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 456.33, ALogP 4.98, HBA 4, HBD 4, PSA 106.97, QED 0.31
Compound (SMILES): CC(=N)N1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: BIWNYYVXMJLICH-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 525.44, ALogP 5.01, HBA 5, HBD 3, PSA 101.42, QED 0.31
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: LXRDFDDOMVFUNV-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 276.31, ALogP 2.21, HBA 3, HBD 1, PSA 71.44, QED 0.93
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: UOHMQWQGAJAUGT-JQFCFGFHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 7.4
Measurement: Kd = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 652.74, ALogP 2.43, HBA 8, HBD 6, PSA 157.58, QED 0.13
Compound (SMILES): N=C(N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1)c1ccc(Cl)cc1
InChIKey: UEBYNWAHMKBMAT-HSZRJFAPSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of human sst5 receptor expressed in CHO cells
Measurement: Ki = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 439.95, ALogP 6.11, HBA 2, HBD 4, PSA 80.35, QED 0.19
Compound (SMILES): CNCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: JCDNVUUQGUIZBU-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 429.31, ALogP 4.61, HBA 4, HBD 3, PSA 83.12, QED 0.53
Compound (SMILES): N=C(N)NCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: LYOKSLMCVXCMIB-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 457.32, ALogP 3.88, HBA 4, HBD 5, PSA 132.99, QED 0.28
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: JUMPCWAQQRLNBV-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 498.41, ALogP 4.64, HBA 5, HBD 2, PSA 77.57, QED 0.52
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O
InChIKey: ZDOVFDLIJJGVQM-APNXPRSCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor10a (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 836.99, ALogP 0.21, HBA 9, HBD 11, PSA 297.27, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O
InChIKey: RAUPUVQHUFXDQT-IYLLGVDMSA-N
Target: Carboxypeptidase N catalytic chain (SINGLE PROTEIN), Homo sapiens
UniProt: P15169
Assay: Inhibition of CPN (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 851.02, ALogP 0.6, HBA 9, HBD 11, PSA 297.27, QED 0.07
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](NN2Cc3ccccc3CC2C(=O)O)CSSC[C@@H](C(=O)NN2Cc3ccccc3CC2C(=O)O)NC1=O
InChIKey: WZXPLNACSQIOBU-DEYQLAJGSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 5
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1056.28
Compound (SMILES): NC(Cn1ccc(=O)[nH]c1=O)C(=O)O
InChIKey: FACUYWPMDKTVFU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5(Q)1b expressed in Sf9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 199.17, ALogP -2.05, HBA 5, HBD 3, PSA 118.18, QED 0.52
Compound (SMILES): COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO.[Na+]
InChIKey: RFZVORNKUWIYLO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to inhibit specific binding of [125I]- -ET-1 to human GH cells which express endothelin B receptor
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): O=C[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: QVDJMLQSYRSZKC-UPVQGACJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Apparent inhibitory constant against human cathepsin K
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 446.5, ALogP 3.16, HBA 5, HBD 3, PSA 104.73, QED 0.42
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: GAYWHRPOIWFKIF-DDDALXFXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Inhibition of [125I]AB-MECA binding to rat Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 463.33, ALogP 1.77, HBA 8, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): OCCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: UCHQCSDTPQKAKL-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin Receptor kinase
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: GZWUQPQBOGLSIM-MDMVXOTPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity for Human Melanocortin 5 receptor expressed in L-cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1570.8
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON
InChIKey: QBYHLGIJWBFDGJ-IIJHQOGRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 3 receptor expressed in HEK293 cells; (N = 4)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1609.82
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON
InChIKey: FHNLUGMXKXPEFR-VKYCMGGFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 4 receptor expressed in HEK293 cells; (N = 4)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1578.8
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON
InChIKey: FPYYFGFPTJRMBR-JDFSLKTNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 5 receptor expressed in HEK293 cells; N = 4
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1567.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: OKHXBJLIBJDJMV-KQWISETMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration for intracellular cAMP accumulation in human melanocortin 3 receptor expressing HEK 293 cells; (N = 4)
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1602.82
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON
InChIKey: OHFMRHZLQMSCRN-VKYCMGGFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 3 receptor expressed in HEK293 cells; (N = 4)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1578.8
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON
InChIKey: BNFMIJIYXXMTHD-AXXQZHOQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 5 receptor expressed in HEK293 cells; N = 4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1627.87