lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: WUZZGEOZQYQDRK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 251.72, ALogP 1.53, HBA 5, HBD 2, PSA 80, QED 0.84
Compound (SMILES): Oc1nc2c3c(ccc2[nH]1)CC[C@H](CNCc1ccccc1)O3
InChIKey: NJDDOYGAHXQMEQ-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity of compound for D2 receptor in rat striatal membrane determined for agonist state (high affinity state, D2 High) [3H]quinpirole as radioligand (in the absence of GTP and sodium)
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 309.37, ALogP 2.75, HBA 4, HBD 3, PSA 70.17, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)c(N)c1
InChIKey: HGMFPCSWXNAFOY-RMDSEJHCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV protease
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 519.64, ALogP 4.2, HBA 6, HBD 5, PSA 133.91, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(N)c(O)c1
InChIKey: YZLFNZBHOOWAEL-RMDSEJHCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV protease
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 519.64, ALogP 4.2, HBA 6, HBD 5, PSA 133.91, QED 0.2
Compound (SMILES): CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1ccccc1
InChIKey: VKIYJLZLTJGKEQ-YJIPECKFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested for its inhibitory activity against human renal renin at pH 7
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 605.8, ALogP 1.97, HBA 7, HBD 6, PSA 173.51, QED 0.14
Compound (SMILES): CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1ccccc1
InChIKey: VKIYJLZLTJGKEQ-PFWSVGDOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested for its inhibitory activity against human renal renin at pH 7
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 605.8, ALogP 1.97, HBA 7, HBD 6, PSA 173.51, QED 0.14
Compound (SMILES): COCC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: VKFHLVGNIPONMR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor using enzyme assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 411.26, ALogP 3.72, HBA 5, HBD 2, PSA 76.14, QED 0.64
Compound (SMILES): CCN1CCN(CC#CC(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)CC1
InChIKey: JEZCURNCWCILAV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor using enzyme assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 493.41, ALogP 3.72, HBA 6, HBD 2, PSA 73.39, QED 0.53
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCCC23CCN1CC1CCCCC1
InChIKey: GBFHSQJNPGVNMH-ZVTBYLAHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 in guinea pig brain membranes using [3H]DAMGO as radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 339.52, ALogP 5.03, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CCOCCN1CCC23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13
InChIKey: AKYMKOCEELSTOI-ABZYKWASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 in guinea pig brain membranes using [3H]DAMGO as radioligand
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 315.46, ALogP 3.49, HBA 3, HBD 1, PSA 32.7, QED 0.86
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: FMGSKLZLMKYGDP-USOAJAOKSA-N
Target: Corticosteroid-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P08185
Assay: Binding affinity to human CBG receptor (corticosteroid-binding globulins)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CC(C)=CCCc1c(C)ccc2c1C(=O)C(=O)C(C(C)C)=C2
InChIKey: FWJDKZSXXFWHPR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan as substrate incubated for 10 mins relative to control
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 296.41, ALogP 4.7, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): Oc1nc2c3c(ccc2[nH]1)CC[C@@H](CNCc1ccccc1)O3
InChIKey: NJDDOYGAHXQMEQ-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity of compound for D2 receptor in rat striatal membrane determined for agonist state (high affinity state, D2 High) [3H]quinpirole as radioligand (in the absence of GTP and sodium)
Measurement: Ki = 5.45 nM (pChEMBL 8.260000228881836)
Descriptors: MW 309.37, ALogP 2.75, HBA 4, HBD 3, PSA 70.17, QED 0.69
Compound (SMILES): O=C(/C=C/Cn1cccn1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: UOQUXSNSYHWJQN-QHHAFSJGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor using enzyme assay
Measurement: IC50 = 1124 nM (pChEMBL 5.949999809265137)
Descriptors: MW 449.31, ALogP 4.53, HBA 6, HBD 2, PSA 84.73, QED 0.42
Compound (SMILES): O=C(C#CCN1CCSCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: MXFUQFIEHKHLRL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor using enzyme assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 482.41, ALogP 4.13, HBA 6, HBD 2, PSA 70.15, QED 0.55
Compound (SMILES): FC(F)(F)c1nc2c3c(ccc2[nH]1)CCC(CNCc1ccccc1)O3
InChIKey: JFFIIIVILGKQSZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity of compound for D2 receptor in rat striatal membrane determined for agonist state (high affinity state, D2 High) [3H]quinpirole as radioligand (in the absence of GTP and sodium)
Measurement: Ki = 5.75 nM (pChEMBL 8.239999771118164)
Descriptors: MW 361.37, ALogP 4.07, HBA 3, HBD 2, PSA 49.94, QED 0.74
Compound (SMILES): Oc1nc2c3c(ccc2[nH]1)CCC(CNCc1ccccc1)O3
InChIKey: NJDDOYGAHXQMEQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity of compound for D2 receptor in rat striatal membrane determined for agonist state (high affinity state, D2 High) [3H]quinpirole as radioligand (in the absence of GTP and sodium)
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 309.37, ALogP 2.75, HBA 4, HBD 3, PSA 70.17, QED 0.69
Compound (SMILES): CC(C)CN1CCC23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13
InChIKey: CRNNZEPXNBVIRH-ABZYKWASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 in guinea pig brain membranes using [3H]DAMGO as radioligand
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 299.46, ALogP 4.11, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCOC)c(=O)[nH]2)ccc1C
InChIKey: JCIBXIZNDNUOLS-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory activity against DNA polymerase IIIC from Bacillus subtilis was determined
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 331.42, ALogP 2.58, HBA 5, HBD 2, PSA 76.12, QED 0.73
Compound (SMILES): O=C(c1ccccc1)c1cccc(NC(=O)[C@H]2OC(=O)N3[C@H](c4cccnc4)SC[C@@H]23)c1
InChIKey: PGJRJWITRNXVOG-RRPUWOKSSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of [3H]PAF binding to rabbit platelet membranes
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 445.5, ALogP 3.89, HBA 6, HBD 1, PSA 88.6, QED 0.6
Compound (SMILES): C/C(=C\c1ncc(C(=O)O)n1S(=O)(=O)N(C)C)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: BLALMZNPJBBFCN-FOWTUZBSSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity for retinoic acid receptor RXR alpha in transcriptional activation assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 459.61, ALogP 4.45, HBA 5, HBD 1, PSA 92.5, QED 0.71
Compound (SMILES): C/C(=C\c1nc(C(=O)O)c[nH]1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: DYDVTRMDNGTYGL-GXDHUFHOSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity for retinoic acid receptor RXR alpha in transcriptional activation assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 352.48, ALogP 5.33, HBA 2, HBD 2, PSA 65.98, QED 0.78
Compound (SMILES): CCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(-c3nnn[nH]3)cc3ccccc3c(=O)c2c1
InChIKey: JHYQSQMDRKGUTN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Ability to displace [125I]AII binding to COS cells transfected with a cDNA encoding human Angiotensin II receptor, type 1
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 475.56, ALogP 4.9, HBA 7, HBD 1, PSA 102.24, QED 0.38
Compound (SMILES): COCCN1CCC23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13
InChIKey: RXJLPWXRPNCGLY-PAMZHZACSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 in guinea pig brain membranes using [3H]DAMGO as radioligand
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 301.43, ALogP 3.1, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): C=CCN1CCC23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13
InChIKey: SISVKKMIVGWPLL-PAMZHZACSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 in guinea pig brain membranes using [3H]DAMGO as radioligand
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 283.42, ALogP 3.64, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): O=C(CCN1CCC23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13)c1cccs1
InChIKey: KQYOUOIJGNIBFU-RCCQNZRSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 in guinea pig brain membranes using [3H]DAMGO as radioligand
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 381.54, ALogP 4.79, HBA 4, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): COC/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: VHGGLPYMJXZJFI-ZZXKWVIFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor using enzyme assay
Measurement: IC50 = 1132 nM (pChEMBL 5.949999809265137)
Descriptors: MW 413.28, ALogP 4.28, HBA 5, HBD 2, PSA 76.14, QED 0.59
Compound (SMILES): O=C(/C=C/CN1CCC(N2CCCCC2)CC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: SSRSEBNRBASBBM-VMPITWQZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor using enzyme assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 549.52, ALogP 5.58, HBA 6, HBD 2, PSA 73.39, QED 0.38
Compound (SMILES): Nc1ncnc2c1ncn2C[C@H](O)[C@H](O)C=O
InChIKey: DEEYYQCWEHINCW-NTSWFWBYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Affinity and reactivity of an affinity-labeling reagent, was assessed from the inhibitory constant value
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 237.22, ALogP -1.67, HBA 8, HBD 3, PSA 127.15, QED 0.54
Compound (SMILES): CCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(CC(=O)O)cc1)c1ccc(C)cc1
InChIKey: KGAREWFAONZBOP-RDGATRHJSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of Human Leukocyte Elastase enzyme in whole blood stimulated with A-23187 (at dose 3 uM)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 466.58, ALogP 5.23, HBA 4, HBD 2, PSA 95.94, QED 0.47
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCCC23CCN1CCCF
InChIKey: BPUIXKIABUVKTM-PAMZHZACSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 in guinea pig brain membranes using [3H]DAMGO as radioligand
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 303.42, ALogP 3.81, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCCC23CCN1CC1CCCC1
InChIKey: IWDZOLLSPCEXLJ-UGGDCYSXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 in guinea pig brain membranes using [3H]DAMGO as radioligand
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 325.5, ALogP 4.64, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)ccc1O
InChIKey: KHIIYRZBETWWKZ-KLJDGLGGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV protease
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 534.65, ALogP 4.63, HBA 6, HBD 4, PSA 117.12, QED 0.29
Compound (SMILES): CN1CCC=C(C(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)C1
InChIKey: QHSKAAHDPBBIMT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor using enzyme assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 438.33, ALogP 4.34, HBA 5, HBD 2, PSA 70.15, QED 0.63
Compound (SMILES): CN1C(=O)N2[C@@H](c3cccnc3)SC[C@H]2[C@H]1C(=O)Nc1cccc(C(=O)c2ccccc2)c1
InChIKey: QHJAMINNBXQDHH-AWRGLXIESA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of [3H]PAF binding to rabbit platelet membranes
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 458.54, ALogP 3.8, HBA 5, HBD 1, PSA 82.61, QED 0.59
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(-c3nnn[nH]3)cc3ccccc3c(=O)c2c1
InChIKey: XWGXENDEGKYWCA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Ability to displace [125I]AII binding to COS cells transfected with a cDNA encoding human Angiotensin II receptor, type 1
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 461.53, ALogP 4.51, HBA 7, HBD 1, PSA 102.24, QED 0.41
Compound (SMILES): CCc1cc(OCc2ccc3c(-c4nnn[nH]4)cc4ccccc4c(=O)c3c2)c2c(n1)CCCC2
InChIKey: SFABNWVQLDOCBF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Ability to displace [125I]AII binding to COS cells transfected with a cDNA encoding human Angiotensin II receptor, type 1
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 463.54, ALogP 4.95, HBA 6, HBD 1, PSA 93.65, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: SSQXFNKOLMHXPO-IRCOFANPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human matrix metalloprotease-1
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 362.36, ALogP -2.34, HBA 8, HBD 5, PSA 156.63, QED 0.29
Compound (SMILES): CCOC(=O)c1c(OCc2ccc3c(-c4nnn[nH]4)cc4ccccc4c(=O)c3c2)cc(C)nc1C
InChIKey: UOBIGGUJOJQKKI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Ability to displace [125I]AII binding to COS cells transfected with a cDNA encoding human Angiotensin II receptor, type 1
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 481.51, ALogP 4.3, HBA 8, HBD 1, PSA 119.95, QED 0.36
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)s1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: QPAMXNZWXFZISY-SDNWHVSQSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity for retinoic acid receptor RAR beta in transcriptional activation assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 368.54, ALogP 6.66, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CCOCCOc1ccc(S(=O)(=O)N2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: AHSZJHCTCQGTRY-GBJTYRQASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human matrix metalloprotease-1
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 420.44, ALogP -1.94, HBA 9, HBD 5, PSA 165.86, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: SSQXFNKOLMHXPO-WYUUTHIRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human matrix metalloprotease-1
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 362.36, ALogP -2.34, HBA 8, HBD 5, PSA 156.63, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@H](O)[C@H](O)[C@@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: SSQXFNKOLMHXPO-USZNOCQGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human matrix metalloprotease-1
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 362.36, ALogP -2.34, HBA 8, HBD 5, PSA 156.63, QED 0.29
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCN3CCCCC3)c(=O)[nH]2)ccc1C
InChIKey: VLSDLKNDTNUHRS-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory activity against DNA polymerase IIIC from Bacillus subtilis was determined
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 384.52, ALogP 3.42, HBA 5, HBD 2, PSA 70.13, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: OLBUBQCXGZCOQZ-YUMQZZPRSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Concentration required for 50%inhibition of Ac-Asp-[3,4-3H]-Glu-OH hydrolysis against rat forebrain N-Acetylated alpha-linked Dipeptidase (NAALA Dipeptidase)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 318.28, ALogP -1.21, HBA 5, HBD 5, PSA 170.1, QED 0.33
Compound (SMILES): CCc1cc(NCc2ccc3c(-c4nnn[nH]4)cc4ccccc4c(=O)c3c2)n2nccc2n1
InChIKey: ANIKSCLODKRPIM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Ability to displace [125I]AII binding to COS cells transfected with a cDNA encoding human Angiotensin II receptor, type 1
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 448.49, ALogP 3.75, HBA 8, HBD 2, PSA 113.75, QED 0.41
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCN3CCN(Cc4ccccc4)CC3)c(=O)[nH]2)ccc1C
InChIKey: APZSVJYVZHEMJV-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory activity against DNA polymerase IIIC from Bacillus subtilis was determined
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 475.64, ALogP 3.75, HBA 6, HBD 2, PSA 73.37, QED 0.44
Compound (SMILES): CCCCC(=O)N(Cc1ccc2c(-c3nnn[nH]3)cc3ccccc3c(=O)c2c1)[C@H](C(=O)O)C(C)C
InChIKey: YYMAPZOOTHITQF-DEOSSOPVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Ability to displace [125I]AII binding to COS cells transfected with a cDNA encoding human Angiotensin II receptor, type 1
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 487.56, ALogP 4.16, HBA 6, HBD 2, PSA 129.14, QED 0.36
Compound (SMILES): O=C(O)/C=C\C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: GEFVNCTULMSKRF-PSRSYCBASA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Concentration required for 50%inhibition of Ac-Asp-[3,4-3H]-Glu-OH hydrolysis against rat forebrain N-acetylated-alpha-linked acidic dipeptidase
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 245.19, ALogP -0.94, HBA 4, HBD 4, PSA 141, QED 0.42
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCN3CCOCC3)c(=O)[nH]2)ccc1C
InChIKey: DSELCPHPUDWNFV-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory activity against DNA polymerase IIIC from Bacillus subtilis was determined
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 386.5, ALogP 2.26, HBA 6, HBD 2, PSA 79.36, QED 0.68
Compound (SMILES): CCCCC1NC(=O)[C@H]2CCCN2C(=O)CCP(=O)(O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CCNC1=O
InChIKey: LBHKXKMLUPCKIQ-RLXSEPNVSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of bacterial collagenase from corynebacterium rathaii
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 617.68, ALogP 1.51, HBA 6, HBD 4, PSA 165.22, QED 0.36
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NCP(=O)(O)O
InChIKey: IEBMXVZQILSQHG-SVBPBHIXSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory concentration against neutral endopeptidase
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 532.53, ALogP 3.95, HBA 4, HBD 5, PSA 135.96, QED 0.18
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCN)c(=O)[nH]2)ccc1C.Cl
InChIKey: COZKKNDVIURGHR-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory activity against DNA polymerase IIIC from Bacillus subtilis was determined
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 316.41, ALogP 1.89, HBA 5, HBD 3, PSA 92.91, QED 0.68
Compound (SMILES): Oc1ccc2c(c1)CCN(c1ccccc1)C2c1cccs1
InChIKey: OUBBDRUPHRMAJH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor alpha expressed in 293T cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 307.42, ALogP 4.61, HBA 3, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCN=[N+]=[N-])c(=O)[nH]2)ccc1C
InChIKey: VHSOOOVDJZZZLS-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory activity against DNA polymerase IIIC from Bacillus subtilis was determined
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 342.4, ALogP 3.24, HBA 5, HBD 2, PSA 115.65, QED 0.33
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCN3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]2)ccc1C
InChIKey: IYDJOUXWAAVCBT-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory activity against DNA polymerase IIIC from Bacillus subtilis was determined
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 479.58, ALogP 2.98, HBA 7, HBD 2, PSA 103.58, QED 0.46
Compound (SMILES): COc1cccc(C2CC3=Nc4ccc(Cl)cc4SC3=C(O)C2)c1
InChIKey: ZHMKBYAPEBVHNQ-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain activity
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.86, ALogP 5.87, HBA 4, HBD 1, PSA 41.82, QED 0.73
Compound (SMILES): O=C(N1CCc2cc(O)ccc2C1c1ccc(Br)cc1)C(F)(F)F
InChIKey: DJRKSGRNONIHEI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor alpha expressed in 293T cells
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 400.19, ALogP 4.19, HBA 2, HBD 1, PSA 40.54, QED 0.78
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NCP(=O)(O)O
InChIKey: VMBLGPAYYKVWDU-GOTSBHOMSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory concentration against neutral endopeptidase
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 516.92, ALogP 3.46, HBA 4, HBD 5, PSA 135.96, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(CS(=O)(=O)c2ccc(Sc3ccccc3)cc2)C(=O)NO)cc1
InChIKey: XNEDUJHGWLQJFQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 506.63, ALogP 2.77, HBA 7, HBD 3, PSA 129.64, QED 0.3
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)C(Cc3c[nH]c4ccccc34)(OC)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIKey: DQWCJWUIFIKCRT-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: In vitro for binding affinity against human cholecystokinin type A receptor.
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 616.72, ALogP 6.26, HBA 5, HBD 1, PSA 95.18, QED 0.2
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WXFXJMONBIRTCN-SFYZADRCSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Concentration required for 50%inhibition of Ac-Asp-[3,4-3H]-Glu-OH hydrolysis against rat forebrain N-acetylated-alpha-linked acidic dipeptidase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 318.28, ALogP -1.21, HBA 5, HBD 5, PSA 170.1, QED 0.33
Compound (SMILES): CC(C)CCC(=O)NC(=O)[C@@H](C)NC(=O)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C
InChIKey: DQZWMQRMAGUUHG-RNHFSVANSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 524.7, ALogP 2.25, HBA 6, HBD 4, PSA 150.54, QED 0.23
Compound (SMILES): Oc1ccc2c(c1)CCN(c1ccccc1)C2c1ccccc1
InChIKey: BCVXRPDYMYWNQG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor alpha expressed in 293T cells
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 301.39, ALogP 4.54, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): Oc1ccc2c(c1)CCN(c1ccccc1)C2C1CCCCC1
InChIKey: WVQOWITXJGHARO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor alpha expressed in 293T cells
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 307.44, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CC(C)C1c2ccc(O)cc2CCN1c1ccccc1
InChIKey: GATWFGBHSNOLIN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor alpha expressed in 293T cells
Measurement: IC50 = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 267.37, ALogP 4.15, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CN(C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)CCO
InChIKey: UFLUWNRWPWDTEF-ZZXKWVIFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor using enzyme assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 456.34, ALogP 3.55, HBA 6, HBD 3, PSA 90.38, QED 0.45
Compound (SMILES): CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C
InChIKey: DLNPATKBSHFANQ-GCIGRYLYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested for its inhibitory activity against human renal renin at pH 7
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 716.02, ALogP 3.49, HBA 8, HBD 5, PSA 178.97, QED 0.13
Compound (SMILES): CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: XXINXILSGHOMAT-GWMMUDDPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested for its inhibitory activity against human renal renin at pH 7
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 583.79, ALogP 3.22, HBA 7, HBD 5, PSA 154.06, QED 0.18
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCCC23CCN1CCC(F)(F)F
InChIKey: JVDYHGRJOLGWFV-MYFVLZFPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 in guinea pig brain membranes using [3H]DAMGO as radioligand
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 339.4, ALogP 4.4, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=C(CCN1CCC23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13)c1ccco1
InChIKey: YBXNDQIEEVILNJ-RCCQNZRSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 in guinea pig brain membranes using [3H]DAMGO as radioligand
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 365.47, ALogP 4.32, HBA 4, HBD 1, PSA 53.68, QED 0.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: SCUDNMPTYPZVCN-RSZDUZASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity against Opioid receptor kappa 1 was determined by measuring the inhibition of [3H]bremazocine binding to guinea pig cerebellar membranes
Measurement: Ki = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 1452.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(CC1CC1)CC1CC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: XMFJUPAXGQSFIW-FOMVZIENSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity against Opioid receptor kappa 1 was determined by measuring the inhibition of [3H]bremazocine binding to guinea pig cerebellar membranes
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 1470.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: OHPCANLMUJRLSF-GOWLZWIFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity against Opioid receptor kappa 1 was determined by measuring the inhibition of [3H]bremazocine binding to guinea pig cerebellar membranes
Measurement: Ki = 3.66 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1542.9
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]2)ccc1C
InChIKey: IATHLVLOUBBAJT-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory activity against DNA polymerase IIIC from Bacillus subtilis was determined
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 479.6, ALogP 3.89, HBA 6, HBD 2, PSA 73.37, QED 0.46
Compound (SMILES): CC(C)Oc1ccc(C[C@H](NC(=O)[C@@H](NCP(=O)(O)O)C(C)C)C(=O)O)cc1
InChIKey: KSLGTDWGRDTBSU-HOTGVXAUSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory concentration against neutral endopeptidase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 416.41, ALogP 1.34, HBA 5, HBD 5, PSA 145.19, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)CC(NC(C)=O)C(=O)NO)cc1
InChIKey: UTECJZZQGIQNIQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 316.34, ALogP -0.52, HBA 6, HBD 3, PSA 121.8, QED 0.48
Compound (SMILES): CC(=O)NC(CS(=O)(=O)c1ccc(Sc2ccccc2)cc1)C(=O)NO
InChIKey: LNMDTXFZBLSAOK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 394.47, ALogP 1.62, HBA 6, HBD 3, PSA 112.57, QED 0.49
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: MMHSVKVWHGHLGL-MPYJOUPCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV protease
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 518.65, ALogP 4.93, HBA 5, HBD 4, PSA 107.89, QED 0.3
Compound (SMILES): CC(C)CCC(=O)NC(=O)[C@H](C)NC(=O)CCC(O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C
InChIKey: ZOXFNACKFKESFA-QEXDYAQKSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 540.75, ALogP 2.43, HBA 6, HBD 5, PSA 153.7, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)cc1
InChIKey: ASCSXYIHAHOACD-URORMMCBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV protease
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 504.63, ALogP 4.62, HBA 5, HBD 4, PSA 107.89, QED 0.32
Compound (SMILES): COCCN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: BDNLTOXSGSRVFC-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor using enzyme assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 470.37, ALogP 4.21, HBA 6, HBD 2, PSA 79.38, QED 0.46
Compound (SMILES): OC1=C2Sc3cc(Cl)ccc3N=C2CCC1
InChIKey: XBECGCXRALKVMF-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain activity
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 251.74, ALogP 4.47, HBA 3, HBD 1, PSA 32.59, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CS)C(=O)O)C(C)C
InChIKey: JXDNUMOTWHZSCB-LAIFJWIASA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Compound was tested for competitive inhibition of hepatitis C virus (HCV) serine protease
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 702.78, ALogP -1.91, HBA 10, HBD 9, PSA 277.71, QED 0.07
Compound (SMILES): COc1ccc(C2CC3=Nc4ccc(F)cc4SC3=C(O)C2)cc1OC
InChIKey: NKUKURNSCKFLTA-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain activity
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.43, ALogP 5.37, HBA 5, HBD 1, PSA 51.05, QED 0.79
Compound (SMILES): OC1=C2Sc3cc(F)ccc3N=C2CC(c2ccc(Cl)cc2)C1
InChIKey: OTHRPXZOUNCYQW-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain activity
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.83, ALogP 6, HBA 3, HBD 1, PSA 32.59, QED 0.69
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCCC23CCN1CCC(O)c1cccs1
InChIKey: RBIPSMFEMQGQTP-HUHVMKPBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 in guinea pig brain membranes using [3H]DAMGO as radioligand
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 383.56, ALogP 4.64, HBA 4, HBD 2, PSA 43.7, QED 0.81
Compound (SMILES): O=C(N1CCc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1)C(F)(F)F
InChIKey: PROUHBZGWQMIIU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor alpha expressed in 293T cells
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 434.46, ALogP 3.9, HBA 4, HBD 1, PSA 53.01, QED 0.78
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1
InChIKey: ITMUPSFMXVHHMX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro concentration required to inhibit [3H]estradiol binding to human estrogen receptor alpha expressed in 293T cells
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 478.61, ALogP 4.2, HBA 5, HBD 1, PSA 70.08, QED 0.55
Compound (SMILES): CC1=C(SCCO)C(=O)c2ccccc2C1=O
InChIKey: MZIOEPIEDDJOPP-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of recombinant Cdc25B (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 248.3, ALogP 2.07, HBA 4, HBD 1, PSA 54.37, QED 0.89
Compound (SMILES): C[C@H](N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)P(=O)(O)O
InChIKey: BNGVWMNLGADUIP-DKLXNKCPSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory concentration against neutral endopeptidase
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 496.5, ALogP 3.19, HBA 4, HBD 5, PSA 135.96, QED 0.26
Compound (SMILES): CCCCCCCC(=O)NC(COP(=O)(O)O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: KVCPOUHIDCPFLV-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: In vitro ability to antagonize LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 1 in HEK293T cell lines
Measurement: IC50 = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 463.51, ALogP 4.76, HBA 4, HBD 3, PSA 105.09, QED 0.26
Compound (SMILES): Cc1ccc2onc(CCC3CCN(Cc4ccccc4)CC3)c2c1
InChIKey: WZVZDMSPGXVHOP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Evaluated for the in vitro inhibition of the Acetylcholinesterase (AChE) from human erythrocytes
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 334.46, ALogP 4.98, HBA 3, HBD 0, PSA 29.27, QED 0.66
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCCC23CCN1CCC(O)c1ccco1
InChIKey: QKTRBTWYSXCKTF-HUHVMKPBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 in guinea pig brain membranes using [3H]DAMGO as radioligand
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 367.49, ALogP 4.17, HBA 4, HBD 2, PSA 56.84, QED 0.85
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCCC23CCN1CCOc1ccccc1
InChIKey: ANPFDZVJMUWEGU-XAGPSQNTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 in guinea pig brain membranes using [3H]DAMGO as radioligand
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 363.5, ALogP 4.53, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CN(Cc1nc(-c2c[nH]c3ccccc23)cs1)C(=N)N
InChIKey: QDPQXKBLRGKFJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3B (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHJ5
Assay: In vitro binding affinity for the 5-hydroxytryptamine 3 receptor was determined with NG-108-15 mouse neuroblastoma-glioma cells
Measurement: Ki > 1 nM (pChEMBL 9)
Descriptors: MW 285.38, ALogP 2.62, HBA 3, HBD 3, PSA 81.79, QED 0.51
Compound (SMILES): Cc1csc(CN=C(N)N)n1
InChIKey: MKLKQCNNSKNNOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3B (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHJ5
Assay: In vitro binding affinity for the 5-hydroxytryptamine 3 receptor was determined with NG-108-15 mouse neuroblastoma-glioma cells
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 170.24, ALogP 0.22, HBA 3, HBD 2, PSA 77.29, QED 0.49
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)(O)O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: NJLPYJKKKSBCSK-WDCKUFQWSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: In vitro ability to antagonize LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 1 in HEK293T cell lines
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 601.77, ALogP 8.44, HBA 4, HBD 3, PSA 105.09, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: NJLPYJKKKSBCSK-MJPIYRIWSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: In vitro ability to antagonize LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 1 in HEK293T cell lines
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 601.77, ALogP 8.44, HBA 4, HBD 3, PSA 105.09, QED 0.06
Compound (SMILES): Cc1[nH]cnc1Cc1nc(-c2cccc3cccnc23)cs1
InChIKey: DVTRMRRJKIYJHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity towards 5-hydroxytryptamine 3 receptor by displacement of [3H]2 in Neuroblastoma-Glioma NG-108-15 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 306.39, ALogP 3.98, HBA 4, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): Cc1[nH]cnc1Cc1nc(-c2ccccc2F)cs1
InChIKey: OJGZHBJNBKIPHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity towards 5-hydroxytryptamine 3 receptor by displacement of [3H]2 in Neuroblastoma-Glioma NG-108-15 cells
Measurement: Ki = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 273.34, ALogP 3.57, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CC(C)(C)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: XFGVZQGVPSMUPV-RBUKOAKNSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory concentration against neutral endopeptidase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 448.46, ALogP 2.61, HBA 4, HBD 5, PSA 135.96, QED 0.37
Compound (SMILES): C[C@H](c1ccccc1)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: CVTQKTZYWUYCJJ-DKLXNKCPSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory concentration against neutral endopeptidase
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 496.5, ALogP 3.36, HBA 4, HBD 5, PSA 135.96, QED 0.26
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](NCP(=O)(O)O)C1CCCCC1
InChIKey: PLBVLVOORHYKJM-VXKWHMMOSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory concentration against neutral endopeptidase
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 474.49, ALogP 3.14, HBA 4, HBD 5, PSA 135.96, QED 0.33
Compound (SMILES): O=C(CNC(=O)OCc1ccccc1)NC(CS(=O)(=O)c1ccc(Sc2ccccc2)cc1)C(=O)NO
InChIKey: HFRVBHDSTQXYIU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 543.62, ALogP 2.53, HBA 8, HBD 4, PSA 150.9, QED 0.21
Compound (SMILES): Nc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1
InChIKey: LLOAJMWVAODKLQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Evaluated for the in vitro inhibition of the Acetylcholinesterase (AChE) from human erythrocytes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 335.45, ALogP 4.25, HBA 4, HBD 1, PSA 55.29, QED 0.71
Compound (SMILES): OC1=C2Sc3cc(F)ccc3N=C2CC(c2ccc(Cl)cc2Cl)C1
InChIKey: ZSIOMMCXCJIBEM-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain activity
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.27, ALogP 6.66, HBA 3, HBD 1, PSA 32.59, QED 0.6
Compound (SMILES): COc1cccc(C2CC3=Nc4ccc(F)cc4SC3=C(O)C2)c1OC
InChIKey: AFXLXGZTGSVEEW-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain activity
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.43, ALogP 5.37, HBA 5, HBD 1, PSA 51.05, QED 0.79
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)Cc1cc([N+](=O)[O-])ccc1-3
InChIKey: HTTJKVFBMIMANI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 1674 nM (pChEMBL 5.78000020980835)
Descriptors: MW 306.37, ALogP 4.77, HBA 3, HBD 1, PSA 55.17, QED 0.52
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)Cc1ccccc1-3
InChIKey: XIEOFCDTJAVROO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 261.37, ALogP 4.87, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): NC1=NC(c2ccccc2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: XWGKYMBFBXACSF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 299.76, ALogP 2.49, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): N=C(N)NCc1cccs1
InChIKey: PUKXJLPQHIYTCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3B (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHJ5
Assay: In vitro binding affinity for the 5-hydroxytryptamine 3 receptor was determined with NG-108-15 mouse neuroblastoma-glioma cells
Measurement: Ki > 1 nM (pChEMBL 9)
Descriptors: MW 155.23, ALogP 0.73, HBA 2, HBD 3, PSA 61.9, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@H](O)[C@H]3OC(C)(C)O[C@H]3[C@@H]2C(=O)NO)cc1
InChIKey: FABJTKDLHAAFNV-DGAVXFQQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human matrix metalloprotease-1
Measurement: Ki = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 402.43, ALogP -0.55, HBA 8, HBD 3, PSA 134.63, QED 0.45
Compound (SMILES): COc1ccccc1-c1csc(Cc2[nH]cnc2C)n1
InChIKey: NADMOKMSPBJASV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity towards 5-hydroxytryptamine 3 receptor by displacement of [3H]2 in Neuroblastoma-Glioma NG-108-15 cells
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 285.37, ALogP 3.44, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): COc1ccccc1C[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: PIDWCDCEILBSGS-GOTSBHOMSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory concentration against neutral endopeptidase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 512.5, ALogP 2.81, HBA 5, HBD 5, PSA 145.19, QED 0.23
Compound (SMILES): CN(C(=O)Cc1ccncc1)[C@H](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: URDGWSJUKZHMCI-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 469.52, ALogP 2.22, HBA 7, HBD 2, PSA 125.9, QED 0.36