lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(N/N=C/c2ccccc2F)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FQYQQCHBWZIDAT-PSOSHUPLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Tested for adenosine A1 receptor agonistic activity by determining concentration needed to prolong the stimulus-QRS interval by 50% of the maximum response
Measurement: EC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 403.37, ALogP -0.39, HBA 11, HBD 5, PSA 163.93, QED 0.28
Compound (SMILES): CC(C)/C=N/Nc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: SMQHKVNZVIGKJH-RPXBUVLKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: In vitro prolonging of the stimulus-QRS interval in guinea pig heart.
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.37, ALogP -0.93, HBA 11, HBD 5, PSA 163.93, QED 0.34
Compound (SMILES): [N-]=[N+]=Nc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)(O)O[C@H]2C(n3c(N=[N+]=[N-])nc4c(N)ncnc43)O[C@H](COP(=O)(O)O)[C@H]2O)[C@@H](O)[C@H]1O
InChIKey: KLKBALXUIOMALU-IXVYOMHZSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Mus musculus
UniProt: Q05921
Assay: Displacement of [125I]-labeled 2-5A from 2-5A dependent Ribonuclease L (RNase L) of mouse liver
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 758.46, ALogP -0.8, HBA 22, HBD 8, PSA 438.43, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)CCc1ccc(/C=N/Nc2nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: RJSQEVVKXNEOSR-YIBDIUPLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Tested for adenosine A1 receptor agonistic activity by determining concentration needed to prolong the stimulus-QRS interval by 50% of the maximum response
Measurement: EC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 513.56, ALogP 0.74, HBA 13, HBD 5, PSA 190.23, QED 0.16
Compound (SMILES): Nc1ncnc2c1nc(N)n2C1O[C@H](COP(=O)(O)O[C@H]2C(n3c(N)nc4c(N)ncnc43)O[C@H](CO)[C@H]2O)[C@@H](O)[C@H]1O
InChIKey: CLDAZTJARDTMGL-IXVYOMHZSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Mus musculus
UniProt: Q05921
Assay: Displacement of [125I]-labeled 2-5A from 2-5A dependent Ribonuclease L (RNase L) of mouse liver
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 626.48, ALogP -3.63, HBA 21, HBD 9, PSA 346.42, QED 0.09
Compound (SMILES): COc1cccc(/C=N/Nc2nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: FDTFZAAOFKDJCZ-UKDPARRBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Tested for adenosine A1 receptor agonistic activity by determining concentration needed to prolong the stimulus-QRS interval by 50% of the maximum response
Measurement: EC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 415.41, ALogP -0.53, HBA 12, HBD 5, PSA 173.16, QED 0.26
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4CC5CCC4C5)nc(O)nc32)[C@H](O)[C@@H]1O
InChIKey: CJMVPIJWNVHZBW-XPELVCMNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for Adenosine A1 receptor determined by [3H]N6-cyclohexyladenosine binding to rat brain membranes
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 377.4, ALogP -0.26, HBA 10, HBD 5, PSA 145.78, QED 0.49
Compound (SMILES): Nc1nc(N/N=C/c2ccc(CCC(=O)O)cc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RMOLMLSFQKBAFR-VFWWHRCQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Tested for adenosine A1 receptor agonistic activity by determining concentration needed to prolong the stimulus-QRS interval by 50% of the maximum response
Measurement: EC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 457.45, ALogP -0.52, HBA 12, HBD 6, PSA 201.23, QED 0.19
Compound (SMILES): Nc1nc(N/N=C/c2cccc(Cl)c2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: HOPZBZQQAOAGTC-PSOSHUPLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Tested for adenosine A1 receptor agonistic activity by determining concentration needed to prolong the stimulus-QRS interval by 50% of the maximum response
Measurement: EC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 419.83, ALogP 0.12, HBA 11, HBD 5, PSA 163.93, QED 0.29
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4CCCCCC4)nc(O)nc32)[C@H](O)[C@@H]1O
InChIKey: IMRQEVFSYXXUCN-AARXTDBFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for Adenosine A1 receptor determined by [3H]N6-cyclohexyladenosine binding to rat brain membranes
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 379.42, ALogP 0.28, HBA 10, HBD 5, PSA 145.78, QED 0.47
Compound (SMILES): Nc1nc(N/N=C/CCc2ccccc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CEULIZARKMXCMY-LRSBOZTDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Tested for adenosine A1 receptor agonistic activity by determining concentration needed to prolong the stimulus-QRS interval by 50% of the maximum response
Measurement: EC50 = 66069.34 nM (pChEMBL 4.179999828338623)
Descriptors: MW 413.44, ALogP 0.05, HBA 11, HBD 5, PSA 163.93, QED 0.27
Compound (SMILES): C/C(=N\Nc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)c1ccc(F)cc1
InChIKey: DOQXNVBLKUFUIH-WGVRSDFZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Tested for adenosine A1 receptor agonistic activity by determining concentration needed to prolong the stimulus-QRS interval by 50% of the maximum response
Measurement: EC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 417.4, ALogP 0, HBA 11, HBD 5, PSA 163.93, QED 0.28
Compound (SMILES): Nc1nc(N/N=C/c2cccc3ccccc23)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BUYDXKBPOOYHPY-SHTSFZPOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Tested for adenosine A1 receptor agonistic activity by determining concentration needed to prolong the stimulus-QRS interval by 50% of the maximum response
Measurement: EC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 435.44, ALogP 0.62, HBA 11, HBD 5, PSA 163.93, QED 0.22
Compound (SMILES): Nc1nc(N/N=C/c2cccs2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CEBYJLIWMBILKB-OXISBLNKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Tested for adenosine A1 receptor agonistic activity by determining concentration needed to prolong the stimulus-QRS interval by 50% of the maximum response
Measurement: EC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 391.41, ALogP -0.47, HBA 12, HBD 5, PSA 163.93, QED 0.29
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4CCCCC4)nc(O)nc32)[C@H](O)[C@@H]1O
InChIKey: RJLJKKRTCABPDQ-FJFSNTMWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for Adenosine A1 receptor determined by [3H]N6-cyclohexyladenosine binding to rat brain membranes
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 365.39, ALogP -0.11, HBA 10, HBD 5, PSA 145.78, QED 0.5
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NC4CCC5CCCCC5C4)nc(O)nc32)[C@H](O)[C@@H]1O
InChIKey: AMGMDPCLHVPPRU-TVODSTBQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for Adenosine A1 receptor determined by [3H]N6-cyclohexyladenosine binding to rat brain membranes
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 419.48, ALogP 0.91, HBA 10, HBD 5, PSA 145.78, QED 0.49
Compound (SMILES): CCC(CC)CCOc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: IKTDJUXXBREHIR-AARXTDBFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 381.43, ALogP 0.23, HBA 10, HBD 4, PSA 148.77, QED 0.5
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(CC(=O)OC(C)(C)C)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: MWWWXQXQEACQLH-UZNLOIBPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 522.56, ALogP 0.45, HBA 11, HBD 4, PSA 174.71, QED 0.27
Compound (SMILES): COCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: ZJHNDQUUWCFZHG-BIOSCVOMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 311.3, ALogP -1.83, HBA 10, HBD 4, PSA 148.77, QED 0.51
Compound (SMILES): Cc1ccc(CCOc2nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: SRWUHMQKNPGXOP-PZGKNFOESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 401.42, ALogP -0.05, HBA 10, HBD 4, PSA 148.77, QED 0.45
Compound (SMILES): CC(C)Oc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: ZOIRPYWRWZORFZ-PUXKXDTASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.33, ALogP -1.19, HBA 10, HBD 4, PSA 148.77, QED 0.54
Compound (SMILES): COc1cccc(CCOc2nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: YCDNJIDZVJCANU-PZGKNFOESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 417.42, ALogP -0.35, HBA 11, HBD 4, PSA 158, QED 0.4
Compound (SMILES): Nc1nc(OCCCCC2CCCCC2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OXOBGRYXRGZAJU-XAUNWSGPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 421.5, ALogP 1.15, HBA 10, HBD 4, PSA 148.77, QED 0.46
Compound (SMILES): Nc1nc(CO)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PRAHHBLHGOSNEG-DXNVRMHDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 297.27, ALogP -2.49, HBA 10, HBD 5, PSA 159.77, QED 0.41
Compound (SMILES): Clc1ccc(Cn2cncc2-c2ccccc2)cc1
InChIKey: ILEPDNSLDAJTII-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 268.75, ALogP 4.25, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): Brc1ccc(Cn2cncc2-c2ccccc2)cc1
InChIKey: LHMVBZUXJAMAAP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 313.2, ALogP 4.36, HBA 2, HBD 0, PSA 17.82, QED 0.7
Compound (SMILES): COc1ccc(Cn2cncc2-c2ccccc2)cc1
InChIKey: AZQFSYIIRUWICT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 264.33, ALogP 3.61, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): COC(=O)OCc1cncn1Cc1ccc(C#N)cc1
InChIKey: MZMUAOKANBWLRV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 271.28, ALogP 2.09, HBA 6, HBD 0, PSA 77.14, QED 0.8
Compound (SMILES): COC(=O)c1cncn1Cc1ccc(C#N)cc1
InChIKey: MXKKRKBZTNRWJQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 241.25, ALogP 1.59, HBA 5, HBD 0, PSA 67.91, QED 0.77
Compound (SMILES): N#Cc1ccc(Cn2cncc2Br)cc1
InChIKey: MHDGKGCOBILXLM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 262.11, ALogP 2.57, HBA 3, HBD 0, PSA 41.61, QED 0.83
Compound (SMILES): N#Cc1ccc(Cn2cncc2C=O)cc1
InChIKey: AMUOEEKBBOOOCV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 211.22, ALogP 1.62, HBA 4, HBD 0, PSA 58.68, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)OC[C@@H](Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)cc1
InChIKey: IEKKKOCYKOJJBP-OAQYLSRUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 3773 nM (pChEMBL 5.420000076293945)
Descriptors: MW 461.54, ALogP 5.56, HBA 6, HBD 3, PSA 106.66, QED 0.24
Compound (SMILES): CN(C)CCOc1ccc(NC(=O)OCC(Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)cc1
InChIKey: DLXQMELVHFKJOP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 518.64, ALogP 5.49, HBA 7, HBD 3, PSA 109.9, QED 0.18
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)OCC(Oc3cccc4sc(C(=N)N)cc34)c3ccccc3)cc2)CC1
InChIKey: BNADKFGPICFCAD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 1562 nM (pChEMBL 5.809999942779541)
Descriptors: MW 543.69, ALogP 5.3, HBA 7, HBD 3, PSA 103.91, QED 0.2
Compound (SMILES): N=C(N)c1cc2c(OC(COC(=O)Nc3ccccc3CN)c3ccccc3)cccc2s1
InChIKey: FAKOUAJYWRNFEF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 460.56, ALogP 5.01, HBA 6, HBD 4, PSA 123.45, QED 0.22
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)OCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: OTPRWIGEEPJUFE-LTJWNUKOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 928.07, ALogP 5.82, HBA 9, HBD 5, PSA 192.47, QED 0.06
Compound (SMILES): CCO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: GYSJYLOSQXEEFS-GHRGXMHASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 866, ALogP 4.64, HBA 9, HBD 5, PSA 192.47, QED 0.08
Compound (SMILES): COCCO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: RSTFVOGBJGGSOD-NDKACYJFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 896.02, ALogP 4.27, HBA 10, HBD 5, PSA 201.7, QED 0.07
Compound (SMILES): C=CCO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: SOTUTZFWJRPOEW-NDKACYJFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 878.01, ALogP 4.81, HBA 9, HBD 5, PSA 192.47, QED 0.07
Compound (SMILES): CCCO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: QXBGCPSTIGHKCX-NDKACYJFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 880.02, ALogP 5.03, HBA 9, HBD 5, PSA 192.47, QED 0.07
Compound (SMILES): CO[C@H](CC[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: PEKMQMKPWDVICK-XXIRVBGBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 835.97, ALogP 5.28, HBA 8, HBD 4, PSA 172.24, QED 0.09
Compound (SMILES): CO[C@H](C[C@@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: IEIHXPJWOSDLBU-MOGFDNCJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 851.97, ALogP 4.25, HBA 9, HBD 5, PSA 192.47, QED 0.09
Compound (SMILES): CO[C@H](C[C@H](N=[N+]=[N-])[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: CSXLNKCIAYESSS-VWMOWEEZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 876.98, ALogP 5.57, HBA 9, HBD 4, PSA 221, QED 0.05
Compound (SMILES): CO[C@H](C[C@H](N)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: KLQMWGBTHMUNLP-VWMOWEEZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 850.99, ALogP 4.22, HBA 9, HBD 5, PSA 198.26, QED 0.09
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)N1CCc2ccccc21.Cl
InChIKey: JLWSMMAHZFKYJR-URBRKQAFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 282.39, ALogP 2.37, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CCc2ccccc21.Cl
InChIKey: STELSYDZPWCAMN-URBRKQAFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 300.38, ALogP 2.51, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1c2ccccc2CC1C.Cl
InChIKey: YYHJBTRUWUYGMM-MAOIFBLLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 314.4, ALogP 2.9, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CC(C)c2ccccc21.Cl
InChIKey: GNEJBSYNDIMJCO-MAOIFBLLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 314.4, ALogP 3.07, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1C[C@@H](C)c2ccccc21.Cl
InChIKey: GNEJBSYNDIMJCO-BGUVMLPUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 314.4, ALogP 3.07, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)CNC(=O)C(C)c2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)cc1
InChIKey: BXQVVQVILWVISG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid scintillation spectroscopy
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 500.48, ALogP 4.63, HBA 6, HBD 3, PSA 109.42, QED 0.31
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)CCc2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)cc1
InChIKey: OXAZUWVIFMMTCE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid scintillation spectroscopy
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 443.43, ALogP 5.34, HBA 5, HBD 2, PSA 80.32, QED 0.38
Compound (SMILES): Cc1cccnc1NC(=O)C(C)c1ccc(CC(C)C)cc1
InChIKey: ZBKGVYYUEQPQPO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid scintillation spectroscopy
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 296.41, ALogP 4.33, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): O=C(O)c1ccccc1/C=N/NC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: MSEOIJPJKDACDP-YDZHTSKRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase RNA site
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 385.38, ALogP 3.96, HBA 5, HBD 2, PSA 104.79, QED 0.4
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@@H](c1cccs1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: MDNTWQYQXCMZIS-MVSXCLQGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant wild type HIV1 protease assessed as hydrolysis of fluorogenic substrate
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 527.73, ALogP 4.39, HBA 6, HBD 4, PSA 101.9, QED 0.43
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)c1cccs1
InChIKey: OOUIBTAUUWLUGP-RBLSKBOASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant wild type HIV1 protease assessed as hydrolysis of fluorogenic substrate
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 662.86, ALogP 3.28, HBA 8, HBD 5, PSA 166.75, QED 0.21
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1[nH]c(C)cc1C)C(=O)N2
InChIKey: WELBBKNYMNPRMZ-JYRVWZFOSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 268.32, ALogP 3.13, HBA 2, HBD 2, PSA 54.12, QED 0.82
Compound (SMILES): Nc1nc(N)c2c(CSc3cccc(-c4ccccc4)c3)coc2n1
InChIKey: HKQLLSDRBFXVOP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 348.43, ALogP 4.35, HBA 6, HBD 2, PSA 90.96, QED 0.53
Compound (SMILES): Nc1nc(N)c2c(CSc3ccc(-c4ccccc4)cc3)coc2n1
InChIKey: CAXDJTDPQUDISV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 348.43, ALogP 4.35, HBA 6, HBD 2, PSA 90.96, QED 0.53
Compound (SMILES): Nc1nc(N)c2c(CSc3ccccc3Oc3ccccc3)coc2n1
InChIKey: HFRGDDSRNLEAMN-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 364.43, ALogP 4.47, HBA 7, HBD 2, PSA 100.19, QED 0.5
Compound (SMILES): Nc1nc(N)c2c(CSc3cccc(Oc4ccccc4)c3)coc2n1
InChIKey: WYMZGIDITHNVHP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 364.43, ALogP 4.47, HBA 7, HBD 2, PSA 100.19, QED 0.5
Compound (SMILES): Nc1nc(N)c2c(CSc3ccc(Oc4ccccc4)cc3)coc2n1
InChIKey: VSYMYRGYJJADLD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 364.43, ALogP 4.47, HBA 7, HBD 2, PSA 100.19, QED 0.5
Compound (SMILES): N#Cc1ccc(Cn2cncc2CO)cc1
InChIKey: ACFSBQWDVYWNRT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 213.24, ALogP 1.3, HBA 4, HBD 1, PSA 61.84, QED 0.84
Compound (SMILES): N#Cc1ccc(Cn2cncc2-c2ccncc2)cc1
InChIKey: JQIVWNYGSDPIRG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 260.3, ALogP 2.87, HBA 4, HBD 0, PSA 54.5, QED 0.73
Compound (SMILES): N#Cc1ccc(Cn2cncc2-c2ccccc2F)cc1
InChIKey: HPGUXAXJZVHMRJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 277.3, ALogP 3.61, HBA 3, HBD 0, PSA 41.61, QED 0.73
Compound (SMILES): Cc1ccccc1-c1cncn1Cc1ccc(C#N)cc1
InChIKey: PMVNVHAWQMXUIC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 273.34, ALogP 3.78, HBA 3, HBD 0, PSA 41.61, QED 0.73
Compound (SMILES): N#Cc1ccc(Cn2cncc2-c2cccc(F)c2)cc1
InChIKey: XBUPVQPMTRYFDV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 277.3, ALogP 3.61, HBA 3, HBD 0, PSA 41.61, QED 0.73
Compound (SMILES): Cc1cccc(-c2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: PLRIEAPRLTXNAI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 273.34, ALogP 3.78, HBA 3, HBD 0, PSA 41.61, QED 0.73
Compound (SMILES): N#Cc1ccc(Cn2cncc2-c2ccc(F)cc2)cc1
InChIKey: KZBKCANQPHILBI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 277.3, ALogP 3.61, HBA 3, HBD 0, PSA 41.61, QED 0.73
Compound (SMILES): CNCc1ccccc1NC(=O)OCC(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: ANMPAJKPHPHBMW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 1147 nM (pChEMBL 5.940000057220459)
Descriptors: MW 474.59, ALogP 5.27, HBA 6, HBD 4, PSA 109.46, QED 0.2
Compound (SMILES): CC(C)CNCc1ccccc1NC(=O)OCC(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: QGLTXLFHFVMPJH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 516.67, ALogP 6.3, HBA 6, HBD 4, PSA 109.46, QED 0.14
Compound (SMILES): CN(C)Cc1ccccc1NC(=O)OCC(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: IRTLDLFAEDDTRD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 488.61, ALogP 5.62, HBA 6, HBD 3, PSA 100.67, QED 0.21
Compound (SMILES): N=C(N)c1cc2c(OC(COC(=O)Nc3ccccc3CN3CCNCC3)c3ccccc3)cccc2s1
InChIKey: XJUKHMPGPODLSN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 529.67, ALogP 4.96, HBA 7, HBD 4, PSA 112.7, QED 0.18
Compound (SMILES): Cc1ccccc1C(CC(C)C)NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O
InChIKey: VWAJGZMJLDKULL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 459.59, ALogP 6.11, HBA 3, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): Cc1cccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)c1
InChIKey: KOSVUBTZPMOYMW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 459.59, ALogP 6.11, HBA 3, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): Cc1ccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)cc1
InChIKey: CDBREVYLTWFNCI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 459.59, ALogP 6.11, HBA 3, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1C[C@H](C)c2ccccc21.Cl
InChIKey: GNEJBSYNDIMJCO-WKXZFPGYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 314.4, ALogP 3.07, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): CCC1CN([C@@H](c2cccc(F)c2)[C@H](O)CNC)c2ccccc21.Cl
InChIKey: KKLRTSAUACDUNQ-GTKSSXFLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 328.43, ALogP 3.46, HBA 3, HBD 2, PSA 35.5, QED 0.85
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CC(C(C)C)c2ccccc21.Cl
InChIKey: XCXKFSMMFREDTK-SRJVRDNSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 1123 nM (pChEMBL 5.949999809265137)
Descriptors: MW 342.46, ALogP 3.71, HBA 3, HBD 2, PSA 35.5, QED 0.84
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CCc2cc(C)ccc21.Cl
InChIKey: DPNWJTQXCYFUOT-VOMIJIAVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 314.4, ALogP 2.82, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CCc2cc(Cl)ccc21.Cl
InChIKey: FNQZKQRJZBPGQR-URBRKQAFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 334.82, ALogP 3.16, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(F)c(F)c2)cc1-c1c(F)cnn1C
InChIKey: IQZBUIXIRRPSOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 376.34, ALogP 4.16, HBA 4, HBD 2, PSA 68.18, QED 0.72
Compound (SMILES): Cc1c(Sc2cccc3c2CCCC3)[nH]c2nc(N)nc(N)c12
InChIKey: FBIMYMYEDOXUHT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 325.44, ALogP 3.46, HBA 5, HBD 3, PSA 93.61, QED 0.67
Compound (SMILES): Cc1ccc(-c2cncn2Cc2ccc(C#N)cc2)cc1
InChIKey: DWILASUQXSLXIX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 273.34, ALogP 3.78, HBA 3, HBD 0, PSA 41.61, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: VYHIHGYPAVCHDV-RUKUCZSXSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Binding affinity to human GalR2
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 3156.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(N)=O
InChIKey: LTAFNTKZCARRFJ-HPWFANMZSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Binding affinity to human GalR2
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 2828.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: SQXQKSDIKGRBPX-MNFZLFQXSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Binding affinity to human GalR2
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 2849.26
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SYZGVJVRSWLTDO-ZYVMWFDRSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of Eu-labeled galanin from human GalR2 by DELFIA competitive assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 2112.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
InChIKey: OSGCBUDLRBUEGW-JZCUZNMGSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Binding affinity to human GalR2
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1981.33
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: DWLPZUABYQBJIQ-CMDPNKGGSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Binding affinity to human GalR1
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 2113.67
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3CCCCC3)NC(=O)OCC3c4ccccc4-c4ccccc43)ccc12
InChIKey: IKNOZZKXIDSTRN-PXLJZGITSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 678.83, ALogP 6.53, HBA 7, HBD 4, PSA 152.76, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: UTHJXLJHUIVFLB-TYEKMZLMSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Binding affinity to human GalR2
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 3100.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(N)=O
InChIKey: SUJPPMXJCZETOA-ZKEPBWIVSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Binding affinity to human GalR2
Measurement: Ki = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 1136.32
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ODFVMHJVAFRRKO-QWBMYOKVSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of Eu-labeled galanin from human GalR2 by DELFIA competitive assay
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 2083.64
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WZUYPFZMVKTBDB-CWYLLMHLSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of Eu-labeled galanin from human GalR2 by DELFIA competitive assay
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 2055.63
Compound (SMILES): COc1cc(C2C=C(Nc3ccccc3)C(=O)N2c2ccccc2)ccc1O
InChIKey: AUFLGMDRYAZLDI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7512.3 nM (pChEMBL 5.119999885559082)
Descriptors: MW 372.42, ALogP 4.48, HBA 4, HBD 2, PSA 61.8, QED 0.69
Compound (SMILES): N=C(N)c1cc2c(OC(COC(=O)Nc3ccc(F)cc3F)c3ccccc3)cccc2s1
InChIKey: NTUOVTZYWIFOND-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 1482 nM (pChEMBL 5.829999923706055)
Descriptors: MW 467.5, ALogP 5.83, HBA 5, HBD 3, PSA 97.43, QED 0.24
Compound (SMILES): N=C(N)c1cc2c(OC(COC(=O)Nc3c(F)cccc3F)c3ccccc3)cccc2s1
InChIKey: TXSJYFVZTQULMK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 1303 nM (pChEMBL 5.880000114440918)
Descriptors: MW 467.5, ALogP 5.83, HBA 5, HBD 3, PSA 97.43, QED 0.24
Compound (SMILES): Cc1noc(C)c1NC(=O)OCC(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: WVTBQBGYKOVDJN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 2252 nM (pChEMBL 5.650000095367432)
Descriptors: MW 450.52, ALogP 5.16, HBA 7, HBD 3, PSA 123.46, QED 0.26
Compound (SMILES): Cc1cc(NC(=O)OCC(Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)n(C)n1
InChIKey: GUFLDWJZHZVTCO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 2051 nM (pChEMBL 5.690000057220459)
Descriptors: MW 449.54, ALogP 4.6, HBA 7, HBD 3, PSA 115.25, QED 0.28
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 autophosphorylation
Measurement: IC50 = 1229 nM (pChEMBL 5.909999847412109)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): NC(=O)OCC(O)COc1ccc(Cl)cc1
InChIKey: SKPLBLUECSEIFO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.66, ALogP 1.18, HBA 4, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): O=C(O)C(=O)Cc1ccc(O)cc1
InChIKey: KKADPXVIOXHVKN-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VC69
Assay: Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 180.16, ALogP 0.59, HBA 3, HBD 2, PSA 74.6, QED 0.67
Compound (SMILES): CO[C@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C
InChIKey: RFCWHQNNCOJYTR-IRCAEPKSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Observed inhibition activity of the compounds against protein phosphatases 1 (PP1)
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 766.97, ALogP 4.79, HBA 13, HBD 3, PSA 192.19, QED 0.11
Compound (SMILES): CC(Cc1ccccc1)Nc1cc(Cl)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RCLBIIKVOWLZIW-UPHLJAQNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]PIA from adenosine A1 receptor of rat brain membranes
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 418.88, ALogP 1.74, HBA 8, HBD 4, PSA 112.66, QED 0.45
Compound (SMILES): CCSc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H](C)[C@H]2OC(n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: QBERBFQVTSDKQJ-RFBKTUKGSA-N
Target: Adenylate kinase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29410
Assay: Inhibitory activity against rat adenylate kinase II was determined in the presence of AMP, competitive inhibition
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 990.52, ALogP -0.83, HBA 28, HBD 11, PSA 480.5, QED 0.04
Compound (SMILES): C[C@@H](Cc1ccccc1)Nc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@@]1(C)O
InChIKey: WJCRFGFGOJNWSD-IYFLQEEDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Inhibitory activity against Adenosine A3 receptor by inhibiting specific [3H](R)-PIA binding to rat testis membranes
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 399.45, ALogP 0.87, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): CCSc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2OC(n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: BVPIPAYXZVWFPE-MUMSYGBNSA-N
Target: Adenylate kinase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29410
Assay: Inhibitory activity against rat adenylate kinase II was determined in the presence of AMP, competitive inhibition
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 976.49, ALogP -1.22, HBA 28, HBD 11, PSA 480.5, QED 0.04
Compound (SMILES): CCC[C@@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1OC(n2c(SCC)nc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BXKSTLGWXAMGML-CCWYCDDBSA-N
Target: Adenylate kinase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29410
Assay: Inhibitory activity against rat adenylate kinase II was determined in the presence of AMP, competitive inhibition
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 1018.57
Compound (SMILES): NCCCNCCCCCC(CCN)SC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IYEWZPHRHXRMCW-RXHHNXKZSA-N
Target: Spermidine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q99MI5
Assay: Inhibition of Spermidine aminopropyltransferase (SAPT) in rat liver.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 482.66, ALogP -0.02, HBA 12, HBD 6, PSA 183.38, QED 0.19
Compound (SMILES): C[C@]1(O)C(n2cnc3c(N)nc(Cl)nc32)O[C@H](CO)[C@H]1O
InChIKey: CKNNSJGYKWRNEN-CECVVVHYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to adenosine A2A receptors of bovine striatal membranes
Measurement: Ki = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 315.72, ALogP -0.94, HBA 9, HBD 4, PSA 139.54, QED 0.52