lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIKey: DUZWYASWPZMUCZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 376.8, ALogP 4.39, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): O=C(Nc1cccnc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIKey: VXURIEWVQZVIQH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK293A cells assessed as inhibition of glutamate-induced calcium flux
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.34, ALogP 3.13, HBA 4, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.Cl
InChIKey: GTTBEUCJPZQMDZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 in human SKBR3 cells by HTRF assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: OZDXXJABMOYNGY-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to 20 mins by membrane vesicle transport assay
Measurement: IC50 = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 581.07, ALogP 6.14, HBA 8, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): CNC(=O)CN1Cc2ccccc2N(C2CCN(C3CCC(C(C)C)CC3)CC2)C1=O
InChIKey: VAFKCMXVSAMWJK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 426.61, ALogP 3.85, HBA 3, HBD 1, PSA 55.89, QED 0.78
Compound (SMILES): CNC(=O)CN1N=C(c2ccccc2)C2(CCN(C3CCC(C(C)C)CC3)CC2)C1=O
InChIKey: RPOIPEFQICFLBC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 424.59, ALogP 3.28, HBA 4, HBD 1, PSA 65.01, QED 0.79
Compound (SMILES): CNC(=O)CN1Cc2ccccc2N(C2CCN(C3CCC(C(C)C)CC3)CC2)S1(=O)=O
InChIKey: WHQPFMYEHBORQQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 462.66, ALogP 2.98, HBA 4, HBD 1, PSA 72.96, QED 0.73
Compound (SMILES): CNC(=O)CN1c2ccccc2N(C2CCN(C3CCC(C(C)C)CC3)CC2)S1(=O)=O
InChIKey: DJCHJXJTDJZMOI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 448.63, ALogP 2.98, HBA 4, HBD 1, PSA 72.96, QED 0.75
Compound (SMILES): COc1c(CC(C)O)c2c3c(CC(C)O)c(OC)c(=O)c4c(O)cc5c(c6c(cc(O)c(c1=O)c62)OCO5)c43
InChIKey: DGAZLNHJYDOWLG-UHFFFAOYSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P15884
Assay: Inhibition of human GST tagged Tcf4/beta catenin interaction after 2 hrs using fluorescent AP Attophos substrate by ELISA analysis
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 534.52, ALogP 2.9, HBA 10, HBD 4, PSA 151.98, QED 0.19
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)N[C@H]3CC[C@H](n4cc(F)c(N)nc4=O)C3)c2)cc1
InChIKey: RKUGIPMGXVVHQX-IRXDYDNUSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human deoxycytidine kinase by lysate filter binding assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 458.52, ALogP 2.71, HBA 7, HBD 2, PSA 116.31, QED 0.59
Compound (SMILES): N#Cc1ccc(-c2cccc(S(=O)(=O)N[C@H]3CC[C@H](n4cc(F)c(N)nc4=O)C3)c2)cc1
InChIKey: KELPRHDOHKXRLA-ROUUACIJSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human deoxycytidine kinase by lysate filter binding assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 453.5, ALogP 2.58, HBA 7, HBD 2, PSA 130.87, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccc(S(=O)(=O)N[C@H]3CC[C@H](n4cc(F)c(N)nc4=O)C3)c2)cc1
InChIKey: LUFDUNYLGXDSLZ-IRXDYDNUSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human deoxycytidine kinase by lysate filter binding assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 506.58, ALogP 2.11, HBA 8, HBD 2, PSA 141.22, QED 0.52
Compound (SMILES): NC(=O)c1ccc(-c2cccc(S(=O)(=O)N[C@H]3CC[C@H](n4cc(F)c(N)nc4=O)C3)c2)cc1
InChIKey: NCDSPSIXGBHJMZ-IRXDYDNUSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human deoxycytidine kinase by lysate filter binding assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 471.51, ALogP 1.8, HBA 7, HBD 3, PSA 150.17, QED 0.5
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1C1CCOc2c(Cl)cccc21
InChIKey: BYARLSXPYJDUIM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 418.84, ALogP 3.48, HBA 7, HBD 1, PSA 90.62, QED 0.47
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1[C@@H]1CCOc2c(F)cccc21
InChIKey: HADOQYZZUATJAT-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 402.39, ALogP 2.97, HBA 7, HBD 1, PSA 90.62, QED 0.49
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1[C@H]1CCOc2c(F)cccc21
InChIKey: HADOQYZZUATJAT-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 402.39, ALogP 2.97, HBA 7, HBD 1, PSA 90.62, QED 0.49
Compound (SMILES): O=c1[nH]c2cnc(-n3cnc4ccc(Cl)cc43)nc2n1[C@@H]1CCOc2c(F)cccc21
InChIKey: FPMUSEUHKXRVCM-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 436.83, ALogP 3.62, HBA 7, HBD 1, PSA 90.62, QED 0.46
Compound (SMILES): Cc1cccc(C)c1CNc1nc(-n2ccccc2=O)cc2c(C)c(C)[nH]c12
InChIKey: FGLOYVLTOMTFMB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline substrate
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 372.47, ALogP 4.56, HBA 4, HBD 2, PSA 62.71, QED 0.55
Compound (SMILES): Cc1cccc(C)c1CNc1nc(-c2ccccc2)cc2c(C)c(C)[nH]c12
InChIKey: ZTYNKXLNXRQPMB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline substrate
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 355.49, ALogP 6.08, HBA 2, HBD 2, PSA 40.71, QED 0.47
Compound (SMILES): Cc1cccc(C)c1CNc1nc(N2CCCC2=O)cc2c(C)c(C)[nH]c12
InChIKey: SZPJAZAOTADHKI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline substrate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 362.48, ALogP 4.54, HBA 3, HBD 2, PSA 61.02, QED 0.72
Compound (SMILES): Cc1cccc(C)c1CNc1nc(N2CCOCC2=O)cc2c(C)c(C)[nH]c12
InChIKey: UMIBNFDCUFYJCB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline substrate
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 378.48, ALogP 3.77, HBA 4, HBD 2, PSA 70.25, QED 0.72
Compound (SMILES): Cc1cccc(C)c1CNc1nc(-c2cccc(=O)[nH]2)cc2c(C)c(C)[nH]c12
InChIKey: QEHHTVFVEDPISA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline substrate
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 372.47, ALogP 4.76, HBA 3, HBD 3, PSA 73.57, QED 0.48
Compound (SMILES): Cc1cc(C)cc(OCC2CNC(=O)O2)c1
InChIKey: IMWZZHHPURKASS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.26, ALogP 1.79, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): CCOC(=O)NNc1nncc2ccccc12
InChIKey: WGZDBVOTUVNQFP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 232.24, ALogP 1.7, HBA 5, HBD 2, PSA 76.14, QED 0.79
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(S(N)(=O)=O)cc2)ccc2[nH]ccc12
InChIKey: BTFQHCKJTLZZRE-GORDUTHDSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 429.51, ALogP 4.3, HBA 5, HBD 3, PSA 124.66, QED 0.44
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(S(=O)(=O)N(C)C)cc2)ccc2[nH]ccc12
InChIKey: OOLJOHRMOKSYKO-QPJJXVBHSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 457.56, ALogP 4.91, HBA 5, HBD 2, PSA 101.88, QED 0.43
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1
InChIKey: WIMTWVOAYCSJHC-RMKNXTFCSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 485.61, ALogP 5.69, HBA 5, HBD 2, PSA 101.88, QED 0.33
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1
InChIKey: MCHMAFDKRZTSDC-RMKNXTFCSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 513.67, ALogP 6.47, HBA 5, HBD 2, PSA 101.88, QED 0.25
Compound (SMILES): CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)OC(C)(C)C
InChIKey: MZBCWMLDVRAXQY-SANMLTNESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AChE in bovine erythrocyte by Ellman method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 531.74, ALogP 5.2, HBA 6, HBD 2, PSA 96.97, QED 0.24
Compound (SMILES): CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)OCc1ccccc1
InChIKey: MHODVJVESFLWQL-PMERELPUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AChE in bovine erythrocyte by Ellman method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 565.76, ALogP 5.6, HBA 6, HBD 2, PSA 96.97, QED 0.19
Compound (SMILES): CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)Cc1cc2ccc(Cl)cc2s1
InChIKey: IZQYFZRXSFVMFI-HKBQPEDESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AChE in bovine erythrocyte by Ellman method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 640.29, ALogP 6.9, HBA 6, HBD 2, PSA 87.74, QED 0.12
Compound (SMILES): c1ccc2sc(NCCc3ccc(NC4=NCCCS4)cc3)nc2c1
InChIKey: POULFYBDBQBCRT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 368.53, ALogP 4.86, HBA 6, HBD 2, PSA 49.31, QED 0.68
Compound (SMILES): Cc1ccc2nc(NCCc3ccc(NC4=NCCCS4)cc3)sc2c1
InChIKey: RJVQPUKISWJHDX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 382.56, ALogP 5.16, HBA 6, HBD 2, PSA 49.31, QED 0.64
Compound (SMILES): CCCCN(CCCC)CC1(COCC)COc2ccc3c(C)cc(=O)oc3c2C1=O
InChIKey: YMMFNQLXLSJQPK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 429.56, ALogP 4.6, HBA 6, HBD 0, PSA 68.98, QED 0.49
Compound (SMILES): CCOCC1(CN2CCN(C)CC2)COc2ccc3c(C)cc(=O)oc3c2C1=O
InChIKey: QMMPHEVRFJQULX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 65500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 400.48, ALogP 1.95, HBA 7, HBD 0, PSA 72.22, QED 0.71
Compound (SMILES): CCOCC1(CN2CCN(c3ccccc3)CC2)COc2ccc3c(C)cc(=O)oc3c2C1=O
InChIKey: LOOBUYWDMAKPIY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 70600 nM (pChEMBL 4.150000095367432)
Descriptors: MW 462.55, ALogP 3.52, HBA 7, HBD 0, PSA 72.22, QED 0.52
Compound (SMILES): CCOCC1(CN2CCN(c3ccccn3)CC2)COc2ccc3c(C)cc(=O)oc3c2C1=O
InChIKey: NMOAPABPZXEQNM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 76200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 463.53, ALogP 2.92, HBA 8, HBD 0, PSA 85.11, QED 0.52
Compound (SMILES): CNC(=O)CN1C(=O)OC2(CCN(C3CCCCCCCCC3)CC2)c2ccccc21
InChIKey: WCIVSVZBQLCKAD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 427.59, ALogP 4.57, HBA 4, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): CNC(=O)CN1N=C(c2ccccc2)C2(CCN(C3CCCCCCCCC3)CC2)C1=O
InChIKey: ZGRPBBKULOZLTJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 438.62, ALogP 3.95, HBA 4, HBD 1, PSA 65.01, QED 0.77
Compound (SMILES): CNC(=O)CN1Cc2ccccc2N(C2CCN(C3CCCCCCCCC3)CC2)S1(=O)=O
InChIKey: RZDUOQROGWWVSU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 476.69, ALogP 3.66, HBA 4, HBD 1, PSA 72.96, QED 0.72
Compound (SMILES): CNC(=O)CN1c2ccccc2N(C2CCN(C3CCCCCCCCC3)CC2)S1(=O)=O
InChIKey: DWNXBBYXVSGXIV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 462.66, ALogP 3.66, HBA 4, HBD 1, PSA 72.96, QED 0.74
Compound (SMILES): O=C(CN1CCN(c2cc(-c3cc4ccccc4s3)ncn2)CC1)N1CCCC1
InChIKey: NDLZMZLRTHDNSQ-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylation
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 407.54, ALogP 3.1, HBA 6, HBD 0, PSA 52.57, QED 0.67
Compound (SMILES): Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
InChIKey: IDYKCXHJJGMAEV-RRKCRQDMSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of dCK in human CCRF-CEM assessed as inhibition of Ara-C phosphorylation
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 245.21, ALogP -1.39, HBA 7, HBD 3, PSA 110.6, QED 0.59
Compound (SMILES): Nc1nc(Oc2cc(-c3cc4ccccc4s3)ncn2)ncc1F
InChIKey: DBAZFEKNAWXRSM-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human dCK
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 339.36, ALogP 3.66, HBA 7, HBD 1, PSA 86.81, QED 0.61
Compound (SMILES): Nc1nc(OC2CCN(c3cc(-c4cc5ccccc5s4)ncn3)CC2)ncc1F
InChIKey: GYKYTDOMNQHWOH-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human dCK
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 422.49, ALogP 3.92, HBA 8, HBD 1, PSA 90.05, QED 0.53
Compound (SMILES): Nc1nc(=O)n([C@H]2CC[C@H](NS(=O)(=O)c3cccc(-c4ccc(C(=O)O)cc4)c3)C2)cc1F
InChIKey: RBXVOLWWMIEVJY-IRXDYDNUSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human deoxycytidine kinase by lysate filter binding assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 472.5, ALogP 2.4, HBA 7, HBD 3, PSA 144.38, QED 0.5
Compound (SMILES): Nc1nc(=O)n([C@H]2CC[C@H](NS(=O)(=O)c3cccc(-c4ccc(Cl)cc4)c3)C2)cc1F
InChIKey: VGVCDGXBXHTDJZ-IRXDYDNUSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human deoxycytidine kinase by lysate filter binding assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 462.93, ALogP 3.36, HBA 6, HBD 2, PSA 107.08, QED 0.6
Compound (SMILES): Nc1nc(=O)n([C@H]2CC[C@H](NS(=O)(=O)c3cccc(-c4cccc(Cl)c4)c3)C2)cc1F
InChIKey: IHSZQDSRVOGZDF-IRXDYDNUSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human deoxycytidine kinase by lysate filter binding assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 462.93, ALogP 3.36, HBA 6, HBD 2, PSA 107.08, QED 0.6
Compound (SMILES): Nc1nc(=O)n([C@H]2CC[C@H](NS(=O)(=O)c3cccc(-c4ccccc4Cl)c3)C2)cc1F
InChIKey: ZXBBDLDHAJNKPB-GJZGRUSLSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human deoxycytidine kinase by lysate filter binding assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 462.93, ALogP 3.36, HBA 6, HBD 2, PSA 107.08, QED 0.6
Compound (SMILES): N#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n([C@@H]5CCOc6c(F)cccc65)c4n3)c2c1
InChIKey: XJWGKOBGZZIMAU-QGZVFWFLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 427.4, ALogP 2.84, HBA 8, HBD 1, PSA 114.41, QED 0.46
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(Cl)c(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: CESQEGKZVXLYKV-JPVZDGGYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 304.82, ALogP 4.47, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): Cc1cccc(C)c1CNc1nc(N2CCNC2=O)cc2c(C)c(C)[nH]c12
InChIKey: XIHFOOAKDQNZGJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 363.47, ALogP 3.94, HBA 3, HBD 3, PSA 73.05, QED 0.66
Compound (SMILES): CCn1c(C)c(C)c2cc(-n3ccccc3=O)nc(NCc3c(C)cccc3C)c21
InChIKey: JHGFMOUZDYZILF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 400.53, ALogP 5.05, HBA 5, HBD 1, PSA 51.85, QED 0.51
Compound (SMILES): Cc1cccc(C)c1CNc1nc(-n2ccccc2=O)cc2c(C)c(C)n(CCO)c12
InChIKey: MONVGMXMCOSOEW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 416.53, ALogP 4.03, HBA 6, HBD 2, PSA 72.08, QED 0.5
Compound (SMILES): Cc1cccc(C)c1CNc1nc(N2CCOCC2=O)cc2c(C)c(C)n(CCO)c12
InChIKey: XXODNTBQCNWAAG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 422.53, ALogP 3.24, HBA 6, HBD 2, PSA 79.62, QED 0.64
Compound (SMILES): COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)OC)NC(=O)OC
InChIKey: HMCCXLBXIJMERM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by luciferase reporter gene based luminescent analysis
Measurement: EC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.49, ALogP 3.12, HBA 8, HBD 3, PSA 127.35, QED 0.46
Compound (SMILES): O=C(c1cc2ccccc2o1)N1CCN(Cc2ccccc2)CC1
InChIKey: SRIJFPBZWUFLFD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 320.39, ALogP 3.39, HBA 3, HBD 0, PSA 36.69, QED 0.74
Compound (SMILES): CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C
InChIKey: RBQOQRRFDPXAGN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 306.37, ALogP 1.07, HBA 7, HBD 0, PSA 78.89, QED 0.72
Compound (SMILES): O=C(CN1C(=O)/C(=N\NC(=O)c2cc([N+](=O)[O-])ccc2O)c2ccccc21)NC1CCCCC1
InChIKey: SQTQXPGKAODOQE-DAFNUICNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 at 100 uM
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 465.47, ALogP 2.23, HBA 7, HBD 3, PSA 154.24, QED 0.44
Compound (SMILES): Clc1cccc(Nc2ncnc3ccc(Br)cc23)c1
InChIKey: LYKXFKUSOXETGV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 334.6, ALogP 4.79, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): Brc1ccc2ncnc(Nc3ccccc3)c2c1
InChIKey: RQFAJYPCPZEVHO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.16, ALogP 4.14, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Fc1cccc(Nc2ncnc3ccc(Br)cc23)c1
InChIKey: ALKMBIXEONKULX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 318.15, ALogP 4.28, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(S(=O)(=O)N(C(C)C)C(C)C)cc2)ccc2[nH]ccc12
InChIKey: RLQRUADFPRQJMI-RMKNXTFCSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 513.67, ALogP 6.46, HBA 5, HBD 2, PSA 101.88, QED 0.28
Compound (SMILES): CCC(C)NS(=O)(=O)Cc1ccc(/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1
InChIKey: WADAZOSIQIFPKW-MDZDMXLPSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 499.64, ALogP 5.87, HBA 5, HBD 3, PSA 110.67, QED 0.27
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(S(=O)(=O)N3CCCC3)c2)ccc2[nH]ccc12
InChIKey: XPKKUXKJOCVNEJ-BQYQJAHWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 483.6, ALogP 5.44, HBA 5, HBD 2, PSA 101.88, QED 0.38
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(S(=O)(=O)N3CCCCC3)c2)ccc2[nH]ccc12
InChIKey: UDPITYZQIVOTOD-CMDGGOBGSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 497.62, ALogP 5.83, HBA 5, HBD 2, PSA 101.88, QED 0.35
Compound (SMILES): CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1ccccc1
InChIKey: XFEJPTLRXOZZDA-LJAQVGFWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AChE in bovine erythrocyte by Ellman method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 535.73, ALogP 5.11, HBA 5, HBD 2, PSA 87.74, QED 0.23
Compound (SMILES): CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cccs1
InChIKey: OCZMNYKUZZMGJF-SANMLTNESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AChE in bovine erythrocyte by Ellman method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 541.76, ALogP 5.17, HBA 6, HBD 2, PSA 87.74, QED 0.23
Compound (SMILES): CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cc(Br)cs1
InChIKey: RRISCGLVYBLGLP-SANMLTNESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AChE in bovine erythrocyte by Ellman method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 620.65, ALogP 5.93, HBA 6, HBD 2, PSA 87.74, QED 0.18
Compound (SMILES): CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cc2ccccc2s1
InChIKey: SDWSXUZGRDKRFJ-LJAQVGFWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AChE in bovine erythrocyte by Ellman method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 591.82, ALogP 6.32, HBA 6, HBD 2, PSA 87.74, QED 0.15
Compound (SMILES): CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cc2cccnc2s1
InChIKey: QRZGIZWNQIUSQZ-NDEPHWFRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AChE in bovine erythrocyte by Ellman method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 592.81, ALogP 5.72, HBA 7, HBD 2, PSA 100.63, QED 0.16
Compound (SMILES): COc1ccc2nc(NCCc3ccc(NC4=NCCCS4)cc3)sc2c1
InChIKey: IJHWPFODAYQALQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 398.56, ALogP 4.86, HBA 7, HBD 2, PSA 58.54, QED 0.62
Compound (SMILES): Fc1ccc2nc(NCCc3ccc(NC4=NCCCS4)cc3)sc2c1
InChIKey: DMORUEDFUFBDLB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 386.52, ALogP 4.99, HBA 6, HBD 2, PSA 49.31, QED 0.65
Compound (SMILES): Clc1ccc2nc(NCCc3ccc(NC4=NCCCS4)cc3)sc2c1
InChIKey: PZOPEUASFZHZNE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 402.98, ALogP 5.51, HBA 6, HBD 2, PSA 49.31, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc2nc(NCCc3ccc(NC4=NCCCS4)cc3)sc2c1
InChIKey: ZISDKRJZQFWQCH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 413.53, ALogP 4.76, HBA 8, HBD 2, PSA 92.45, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NCCc3ccc(NC4=NCCCS4)cc3)sc2c1
InChIKey: KGWIWZKNECECTE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 446.62, ALogP 4.26, HBA 8, HBD 2, PSA 83.45, QED 0.59
Compound (SMILES): CNC(=O)CN1C(=O)OC2(CCN(C3CCCCCC3)CC2)c2ccccc21
InChIKey: VSWRFLHZJLIZDC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 385.51, ALogP 3.4, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): CNC(=O)CN1N=C(c2ccccc2)C2(CCN(C3CCCCCC3)CC2)C1=O
InChIKey: SJLWIGWOHYHSOE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 396.54, ALogP 2.78, HBA 4, HBD 1, PSA 65.01, QED 0.8
Compound (SMILES): CNC(=O)CN1c2ccccc2N(C2CCN(C3CCCCCC3)CC2)S1(=O)=O
InChIKey: RNFVATSQPZCTFL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 3177 nM (pChEMBL 5.5)
Descriptors: MW 420.58, ALogP 2.49, HBA 4, HBD 1, PSA 72.96, QED 0.76
Compound (SMILES): CNC(=O)CN1C(=O)OC2(CCN(C3CCC(C(C)(C)C)CC3)CC2)c2ccccc21
InChIKey: QADYXKXNIZNKPA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 427.59, ALogP 4.29, HBA 4, HBD 1, PSA 61.88, QED 0.78
Compound (SMILES): Nc1nc(OCC2CCN(c3cc(-c4cc5ccccc5s4)ncn3)CC2)ncc1F
InChIKey: JAKWEFDLDCSRSS-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human dCK
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 436.52, ALogP 4.17, HBA 8, HBD 1, PSA 90.05, QED 0.5
Compound (SMILES): Nc1nc(OCCC2CCN(c3cc(-c4cc5ccccc5s4)ncn3)CC2)ncc1F
InChIKey: KZTOEDJNXONIBZ-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human dCK
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 450.54, ALogP 4.56, HBA 8, HBD 1, PSA 90.05, QED 0.46
Compound (SMILES): Nc1nc(OC2CCN(c3cc(Oc4ccccc4)ncn3)CC2)ncc1F
InChIKey: UVYXGIKORJAKAT-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human dCK
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 382.4, ALogP 2.83, HBA 8, HBD 1, PSA 99.28, QED 0.72
Compound (SMILES): COc1ccc(Oc2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)cc1
InChIKey: JGIUHGMJISMBTR-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human dCK
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 412.43, ALogP 2.84, HBA 9, HBD 1, PSA 108.51, QED 0.65
Compound (SMILES): Nc1nc(=O)n([C@H]2CC[C@H](NS(=O)(=O)c3cccc(-c4ccc(Cl)cc4Cl)c3)C2)cc1F
InChIKey: CXONDOYQLVPDIL-GJZGRUSLSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human deoxycytidine kinase by lysate filter binding assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 497.38, ALogP 4.01, HBA 6, HBD 2, PSA 107.08, QED 0.55
Compound (SMILES): Cc1cc(Cl)ccc1-c1cccc(S(=O)(=O)N[C@H]2CC[C@H](n3cc(F)c(N)nc3=O)C2)c1
InChIKey: GOKHHUNCZRYXHH-IRXDYDNUSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human deoxycytidine kinase by lysate filter binding assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 476.96, ALogP 3.67, HBA 6, HBD 2, PSA 107.08, QED 0.58
Compound (SMILES): Nc1nc(=O)n([C@H]2CC[C@H](NC(=O)c3cccc(-c4ccccc4)c3)C2)cc1F
InChIKey: KUUSOUUWMBPQFS-ROUUACIJSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human deoxycytidine kinase by lysate filter binding assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 392.43, ALogP 3.16, HBA 5, HBD 2, PSA 90.01, QED 0.71
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N[C@H]3CC[C@H](n4cc(F)c(N)nc4=O)C3)c2)cc1
InChIKey: ZBDLFZBNSAEVKE-ROUUACIJSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human deoxycytidine kinase by lysate filter binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 422.46, ALogP 3.16, HBA 6, HBD 2, PSA 99.24, QED 0.66
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(C#N)c(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: MEWFYYCKJJAGBJ-MVWRLGRASA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 295.38, ALogP 3.69, HBA 3, HBD 1, PSA 61.09, QED 0.79
Compound (SMILES): C=CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: REIMKYMTENJOGJ-HPNQWNLUSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 310.44, ALogP 4.55, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): CCCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: GKLBBZSFNQVMEN-HPNQWNLUSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 312.45, ALogP 4.77, HBA 2, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): Nc1nccc(-c2ccc3nc(C4COc5ccccc5C4)sc3c2)n1
InChIKey: WWVZNRRDWRTNIA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 360.44, ALogP 4.05, HBA 6, HBD 1, PSA 73.92, QED 0.58
Compound (SMILES): c1ccc2c(c1)CC(c1nc3ccc(-c4ccncc4)cc3s1)CO2
InChIKey: ANARSAAFHJUWIH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 344.44, ALogP 5.08, HBA 4, HBD 0, PSA 35.01, QED 0.51
Compound (SMILES): Cc1cc(-c2ccc3nc(C4COc5ccccc5C4)sc3c2)ccn1
InChIKey: FYXCDRPEXQWYKJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 358.47, ALogP 5.39, HBA 4, HBD 0, PSA 35.01, QED 0.48
Compound (SMILES): c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2
InChIKey: MSSYXOZHEIUOHK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 333.42, ALogP 4.41, HBA 4, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): Cc1n[nH]cc1-c1ccc2nc(C3COc4ccccc4C3)sc2c1
InChIKey: HYYCOZGWOGLTMB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 347.44, ALogP 4.71, HBA 4, HBD 1, PSA 50.8, QED 0.57
Compound (SMILES): C=CCn1c(C)c(C)c2cc(-n3ccccc3=O)nc(NCc3c(C)cccc3C)c21
InChIKey: AWDJPCNXSYKBPU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 412.54, ALogP 5.22, HBA 5, HBD 1, PSA 51.85, QED 0.44
Compound (SMILES): CCC(C)NC(=O)OCCCc1c[nH]cn1
InChIKey: RSHJCGZZSGNBHO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]histamine from histamine H3 receptor in rat cerebral cortex
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 225.29, ALogP 1.87, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): CC[C@@H](C)NC(=O)OCCCc1c[nH]cn1
InChIKey: RSHJCGZZSGNBHO-SECBINFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]histamine from histamine H3 receptor in rat cerebral cortex
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 225.29, ALogP 1.87, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): CC[C@H](C)NC(=O)OCCCc1c[nH]cn1
InChIKey: RSHJCGZZSGNBHO-VIFPVBQESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]histamine from histamine H3 receptor in rat cerebral cortex
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 225.29, ALogP 1.87, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): CCCC(C)NC(=O)OCCCc1c[nH]cn1
InChIKey: SBNMGPFYHROSKF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]histamine from histamine H3 receptor in rat cerebral cortex
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 239.32, ALogP 2.26, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): CCC[C@@H](C)NC(=O)OCCCc1c[nH]cn1
InChIKey: SBNMGPFYHROSKF-SNVBAGLBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]histamine from histamine H3 receptor in rat cerebral cortex
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 239.32, ALogP 2.26, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): CC[C@H](C)CNC(=O)OCCCc1c[nH]cn1
InChIKey: IGFRVSYYVNOZIU-JTQLQIEISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]histamine from histamine H3 receptor in rat cerebral cortex
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 239.32, ALogP 2.11, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): Brc1cccc(Nc2ncnc3ccc(Br)cc23)c1
InChIKey: GBBRIESLSQOJQX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 379.06, ALogP 4.9, HBA 3, HBD 1, PSA 37.81, QED 0.69
Compound (SMILES): Cc1cccc(Nc2ncnc3ccc(Br)cc23)c1
InChIKey: CGCSONSXFOSORP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 314.19, ALogP 4.44, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): FC(F)(F)c1cccc(Nc2ncnc3ccc(Br)cc23)c1
InChIKey: DSKPAROKUPBYQP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 368.16, ALogP 5.15, HBA 3, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): COc1cccc(Nc2ncnc3ccc(Br)cc23)c1
InChIKey: OHDCCQWORSBHJT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.19, ALogP 4.14, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): Fc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: FKNWIVATYZCUKH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 273.7, ALogP 4.17, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): Clc1cccc(Nc2ncnc3ccc(Cl)cc23)c1
InChIKey: QKCFZLIUAVWYRM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 290.15, ALogP 4.68, HBA 3, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: USAMIYATKINXLP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 300.71, ALogP 3.94, HBA 5, HBD 1, PSA 80.95, QED 0.59
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)ccc2[nH]ccc12
InChIKey: GMQQMSKNSNVPOW-VOTSOKGWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 512.64, ALogP 4.59, HBA 6, HBD 2, PSA 105.12, QED 0.39
Compound (SMILES): Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1cccc(S(=O)(=O)N2CCN(C)CC2)c1
InChIKey: KRMLZRDHQHQPJW-BQYQJAHWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 526.67, ALogP 4.9, HBA 6, HBD 2, PSA 105.12, QED 0.37
Compound (SMILES): Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: UVUMDKAWNBACHR-CMDGGOBGSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 497.62, ALogP 5.75, HBA 5, HBD 2, PSA 101.88, QED 0.35
Compound (SMILES): CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cc2ccsc2s1
InChIKey: ONGQTEYIIKGJGV-MHZLTWQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AChE in bovine erythrocyte by Ellman method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 597.85, ALogP 6.38, HBA 7, HBD 2, PSA 87.74, QED 0.15
Compound (SMILES): Clc1cc2nc(NCCc3ccc(NC4=NCCCS4)cc3)sc2cc1Cl
InChIKey: HJQIGEHRHUFSHR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 437.42, ALogP 6.16, HBA 6, HBD 2, PSA 49.31, QED 0.5
Compound (SMILES): C[C@@H]1CSC(Nc2ccc(CCNc3nc4ccccc4s3)cc2)=N1
InChIKey: XCZJQVXYJBJZAN-CYBMUJFWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 368.53, ALogP 4.85, HBA 6, HBD 2, PSA 49.31, QED 0.68
Compound (SMILES): CC[C@@H]1CSC(Nc2ccc(CCNc3nc4ccccc4s3)cc2)=N1
InChIKey: SXSKYPFRCBEHPK-OAHLLOKOSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]pig PPY from human NPY1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 382.56, ALogP 5.24, HBA 6, HBD 2, PSA 49.31, QED 0.61
Compound (SMILES): CNC(=O)CN1N=C(c2ccccc2)C2(CCN(C3CCC(C(C)(C)C)CC3)CC2)C1=O
InChIKey: RGJNSJKRCNTAGB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 438.62, ALogP 3.67, HBA 4, HBD 1, PSA 65.01, QED 0.78
Compound (SMILES): CNC(=O)CN1Cc2ccccc2N(C2CCN(Cc3ccc(C)c4ccccc34)CC2)C1=O
InChIKey: XAFOABBARHIQGF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 456.59, ALogP 4.3, HBA 3, HBD 1, PSA 55.89, QED 0.62
Compound (SMILES): CNC(=O)CN1N=C(c2ccccc2)C2(CCN(C3CCC4CCCCC4C3)CC2)C1=O
InChIKey: AMSDLHMBLLSAKF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 436.6, ALogP 3.42, HBA 4, HBD 1, PSA 65.01, QED 0.79
Compound (SMILES): CNC(=O)CN1Cc2ccccc2N(C2CCN(C3CCC4CCCCC4C3)CC2)S1(=O)=O
InChIKey: XSGXITVXIZLDNN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 474.67, ALogP 3.12, HBA 4, HBD 1, PSA 72.96, QED 0.73
Compound (SMILES): COc1cccc(Oc2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)c1
InChIKey: DEKRTLNHJYBYMD-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human dCK
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 412.43, ALogP 2.84, HBA 9, HBD 1, PSA 108.51, QED 0.65
Compound (SMILES): COc1ccccc1Oc1cc(N2CCC(Oc3ncc(F)c(N)n3)CC2)ncn1
InChIKey: DQRDGJUZOOWFEO-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human dCK
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 412.43, ALogP 2.84, HBA 9, HBD 1, PSA 108.51, QED 0.65
Compound (SMILES): Cc1ccc(Oc2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)cc1
InChIKey: NCSBGQOLRVYHKO-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human dCK
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 396.43, ALogP 3.14, HBA 8, HBD 1, PSA 99.28, QED 0.7
Compound (SMILES): Cc1ccccc1Oc1cc(N2CCC(Oc3ncc(F)c(N)n3)CC2)ncn1
InChIKey: XDPUWAXHACXPOK-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Inhibition of human dCK
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 396.43, ALogP 3.14, HBA 8, HBD 1, PSA 99.28, QED 0.7