lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: OOIYXWDMQADHBI-HJOGWXRNSA-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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 484.64, ALogP 5.01, HBA 5, HBD 3, PSA 96.89, QED 0.46
Compound (SMILES): CCCS(=O)(=O)N1CCC(N2CCC(C3(c4ccc([S+]([O-])c5ccc6c(c5)OCO6)cc4)O[C@H](C)[C@@H](C)O3)CC2)CC1
InChIKey: ZZJNBTSARFCKFX-BETVYGKDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.
Measurement: Ki = 9.09 nM (pChEMBL 8.039999961853027)
Descriptors: MW 618.82, ALogP 4.47, HBA 8, HBD 0, PSA 100.6, QED 0.4
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: UMEIUZIFBXYSRW-OEPOVDHGSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 526.72, ALogP 2.04, HBA 6, HBD 5, PSA 153.7, QED 0.21
Compound (SMILES): Cc1ccccc1[C@H](CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1C#N
InChIKey: ARDXPWJWTGZJGO-NRFANRHFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of [125I]ET1 binding to rat A10 cell Endothelin A receptor.
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 407.49, ALogP 5.49, HBA 5, HBD 1, PSA 79.55, QED 0.51
Compound (SMILES): Cc1ccccc1[C@@H](CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1C#N
InChIKey: ARDXPWJWTGZJGO-OAQYLSRUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of [125I]ET1 binding to rat A10 cell Endothelin A receptor.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 407.49, ALogP 5.49, HBA 5, HBD 1, PSA 79.55, QED 0.51
Compound (SMILES): CC(C)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIKey: HKDDPXBAKXLRGJ-LDVJMBRRSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory concentration against neutral endopeptidase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 547.55, ALogP 1.18, HBA 6, HBD 6, PSA 176.5, QED 0.23
Compound (SMILES): CCCS(=O)(=O)N1CCC(N2CCC(C3(c4ccc(S(=O)(=O)c5ccc6c(c5)OCO6)cc4)CCCO3)CC2)CC1
InChIKey: PFZBZEAIVHQPHF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.
Measurement: Ki = 5.07 nM (pChEMBL 8.289999961853027)
Descriptors: MW 604.79, ALogP 4.17, HBA 8, HBD 0, PSA 102.45, QED 0.44
Compound (SMILES): C[C@H](O)[C@@H](CCc1cccc2ccccc12)n1cnc(C(N)=O)c1
InChIKey: OODDZQQDDOVCFD-SCLBCKFNSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Mus musculus
UniProt: P03958
Assay: Binding affinity to recombinant mouse ADA assessed as inhibition constant
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 323.4, ALogP 2.69, HBA 4, HBD 2, PSA 81.14, QED 0.73
Compound (SMILES): COc1cccc(N(C(=O)CN2C(=O)C(Cc3n[nH]c4ccccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)c1
InChIKey: ZEDOJUJFHGOAOS-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 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 587.68, ALogP 5.88, HBA 5, HBD 1, PSA 98.84, QED 0.23
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(Cc2n[nH]c3ccccc23)C(=O)N(c2ccccc2)c2ccccc21)c1ccc(C(F)(F)F)cc1
InChIKey: UUNNSNYSEQPCKO-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 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 625.65, ALogP 6.89, HBA 4, HBD 1, PSA 89.61, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1c(Cl)ccc(N)c1Cl
InChIKey: APVHMHKIVNGOGH-TUSQITKMSA-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 572.53, ALogP 5.8, HBA 5, HBD 4, PSA 113.68, QED 0.23
Compound (SMILES): CCCS(=O)(=O)N1CCC(N2CCC(C3(c4ccc([S+]([O-])c5ccc6c(c5)OCO6)cc4)SCCS3)CC2)CC1
InChIKey: UJGYNDPRZZIZJY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 622.9, ALogP 5.13, HBA 8, HBD 0, PSA 82.14, QED 0.38
Compound (SMILES): CCCS(=O)(=O)N1CCC(N2CCC(C3(c4ccc(S(=O)(=O)c5ccc6c(c5)OCO6)cc4)SCCS3)CC2)CC1
InChIKey: BGTJAYVNDHWUPE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.
Measurement: Ki = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 638.9, ALogP 4.8, HBA 9, HBD 0, PSA 93.22, QED 0.4
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(Cc2n[nH]c3ccccc23)C(=O)N(c2ccccc2)c2ccccc21)c1ccc(F)cc1
InChIKey: LOXHZBJMXMSEOS-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 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 575.64, ALogP 6.01, HBA 4, HBD 1, PSA 89.61, QED 0.24
Compound (SMILES): Cc1ccccc1[C@@H](CCC(=O)O)Oc1cc(OCc2cccnc2)ccc1C#N
InChIKey: PSXQURRBXDSABO-JOCHJYFZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of [125I]ET1 binding to rat A10 cell Endothelin A receptor.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 402.45, ALogP 4.83, HBA 5, HBD 1, PSA 92.44, QED 0.55
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCI)c(=O)[nH]2)ccc1C
InChIKey: BUYPPNJUNDITNW-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 427.29, ALogP 3.37, HBA 4, HBD 2, PSA 66.89, QED 0.4
Compound (SMILES): Cc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1C#N
InChIKey: ARDXPWJWTGZJGO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Concentration required to inhibit 50% Et-1 binding to endothelin A receptor in rat A-10 cells.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 407.49, ALogP 5.49, HBA 5, HBD 1, PSA 79.55, QED 0.51
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2nc(N(C)C)ncc2C1
InChIKey: YUOYSSGZLHUBKV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for the ability to displace [125I]iodosulpiride from human cloned Dopamine receptor D3, expressed in CHO cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 485.68, ALogP 4.99, HBA 5, HBD 1, PSA 61.36, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1O
InChIKey: LRLOSFJDDYZMEF-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 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 504.63, ALogP 4.62, HBA 5, HBD 4, PSA 107.89, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1c(Cl)cccc1Cl
InChIKey: LUMQTRSSXIKIBB-HRNNMHKYSA-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 557.52, ALogP 6.22, HBA 4, HBD 3, PSA 87.66, QED 0.28
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2nc(N)ncc2C1
InChIKey: KGMVEMHKBMNSJG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for the ability to displace [125I]iodosulpiride from human cloned Dopamine receptor D3, expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 457.62, ALogP 4.51, HBA 5, HBD 2, PSA 84.14, QED 0.44
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2nc(NC)ncc2C1
InChIKey: JQQWLXXUXOPSDP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for the ability to displace [125I]iodosulpiride from human cloned Dopamine receptor D3, expressed in CHO cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 471.65, ALogP 4.96, HBA 5, HBD 2, PSA 70.15, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(Cc4cnc5ccccc5c4)CC3)C1CO2
InChIKey: SWMRFMZFBGUQMK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 474.56, ALogP 3.18, HBA 8, HBD 0, PSA 68.65, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(Cc4cccc5ccccc45)CC3)C1CO2
InChIKey: JNMSRIDVZNTYJE-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 473.57, ALogP 3.79, HBA 7, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): CC1(C)C2CC(C/N=C(\S)Nc3ccc(Br)cn3)CC1C2
InChIKey: PHCFTTNUVYLQSX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against recombinant HIV-1 reverse transcriptase (rRT)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.34, ALogP 4.61, HBA 2, HBD 2, PSA 37.28, QED 0.46
Compound (SMILES): S=C(NCCC1=CCCCC1)Nc1ccc(Br)cn1
InChIKey: DMUWBIHBABUYBI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against recombinant HIV-1 reverse transcriptase (rRT)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 340.29, ALogP 4.02, HBA 2, HBD 2, PSA 36.95, QED 0.64
Compound (SMILES): Cc1ccc(Nc2cc(=O)n(CCCCO)c(=O)[nH]2)cc1I
InChIKey: AHULLILNNNDVIJ-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 415.23, ALogP 1.97, HBA 5, HBD 3, PSA 87.12, QED 0.5
Compound (SMILES): CN1C(=O)N2[C@H](c3cccnc3)SC[C@H]2[C@@H]1C(=O)Nc1cccc(C(=O)c2ccccc2)c1
InChIKey: QHJAMINNBXQDHH-IMSXRSKXSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of [3H]PAF binding to rabbit platelet membranes
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 458.54, ALogP 3.8, HBA 5, HBD 1, PSA 82.61, QED 0.59
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: ZCIXBBSRVLSRJQ-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF Receptor autophosphorylation in A431 cell lysate
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 426.32, ALogP 4.19, HBA 5, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): O=C(C#CCO)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: IHZHFIKEGVXLHF-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 397.23, ALogP 3.07, HBA 5, HBD 3, PSA 87.14, QED 0.59
Compound (SMILES): NC1=NC(c2ccccc2)N(c2ccc(Cl)c(Cl)c2)C(N)=N1
InChIKey: POHPGOJAYHKLEL-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 334.21, ALogP 3.14, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): CC(C)CCC(=O)NC(=O)[C@@H](C)CC(O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C
InChIKey: VKAKSXYCBOQLAB-QOSKVWGGSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 483.69, ALogP 3.17, HBA 5, HBD 4, PSA 124.6, QED 0.28
Compound (SMILES): OC[C@]1(Cc2ccccc2)C[C@H](O)C[C@](CO)(Cc2ccccc2)[C@H]1O
InChIKey: SWEIZPQRQFMWKO-CMOCDZPBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibition of recombinant HIV-1 protease at 37 degrees C and pH of 6.
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 356.46, ALogP 1.94, HBA 4, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): CCCS(=O)(=O)N1CCC(N2CCC(C3(c4ccc(S(=O)(=O)c5ccc6c(c5)OCO6)cc4)O[C@H](C)[C@@H](C)O3)CC2)CC1
InChIKey: QWIBHYUDAZKJRB-DHIUTWEWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.
Measurement: Ki = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 634.82, ALogP 4.14, HBA 9, HBD 0, PSA 111.68, QED 0.42
Compound (SMILES): COc1ccc(OC(F)(F)F)cc1[C@H]1COC2(CCCN(Cc3nc[nH]n3)C2c2ccccc2)C1
InChIKey: CUFZTGAKJQIXIH-WZFBRQLOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 488.51, ALogP 4.99, HBA 6, HBD 1, PSA 72.5, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(O)ccc1Cl
InChIKey: QUHKABGPKBYAOT-CAVYSCNFSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 539.07, ALogP 5.27, HBA 5, HBD 4, PSA 107.89, QED 0.28
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2nc(SC)ncc2C1
InChIKey: WNQGJBBMATVHDO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for the ability to displace [125I]iodosulpiride from human cloned Dopamine receptor D3, expressed in CHO cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 488.7, ALogP 5.65, HBA 5, HBD 1, PSA 58.12, QED 0.21
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(Cc4ccc5ncccc5c4)CC3)C1CO2
InChIKey: APNJYYQXBHETAR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 474.56, ALogP 3.18, HBA 8, HBD 0, PSA 68.65, QED 0.54
Compound (SMILES): C[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: GHGSOISSAWQQSU-GUYCJALGSA-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 406.38, ALogP 1.58, HBA 4, HBD 5, PSA 135.96, QED 0.4
Compound (SMILES): O=C1C[C@](O)(Cc2ccccc2)C(O)[C@@](O)(Cc2ccccc2)C1
InChIKey: LGJOEOYUZIJXSI-WOJBJXKFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibition of recombinant HIV-1 protease at 37 degrees C and pH of 6.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 326.39, ALogP 1.66, HBA 4, HBD 3, PSA 77.76, QED 0.8
Compound (SMILES): S=C(NCCC1=CCCCC1)Nc1ccc(Cl)cn1
InChIKey: DVTYONOGIMBZRG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of purified recombinant HIV-1 reverse transcriptase
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 295.84, ALogP 3.91, HBA 2, HBD 2, PSA 36.95, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(O)cc(O)c1
InChIKey: BBBIYGRWONFZKI-YGPDHOBYSA-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 520.63, ALogP 4.33, HBA 6, HBD 5, PSA 128.12, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(Cc4csc5ccccc45)CC3)C1CO2
InChIKey: SNKCREOVGWDJDI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 479.6, ALogP 3.85, HBA 8, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): FC(F)(F)c1ccc(/N=C(\S)NCCC2=CCCCC2)nc1
InChIKey: VYPUCGDIZFTIPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against recombinant HIV-1 reverse transcriptase (rRT)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.39, ALogP 4.5, HBA 2, HBD 2, PSA 37.28, QED 0.37
Compound (SMILES): CCCS(=O)(=O)N1CCC(N2CCC(C3(c4ccc([S+]([O-])c5ccc6c(c5)OCO6)cc4)OCCO3)CC2)CC1
InChIKey: CHGYWCVJJWCPFO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.
Measurement: Ki = 0.823 nM (pChEMBL 9.09000015258789)
Descriptors: MW 590.76, ALogP 3.7, HBA 8, HBD 0, PSA 100.6, QED 0.43
Compound (SMILES): CCOC(=O)N1CCC(N2CCC(C3(c4ccc(S(=O)(=O)c5ccc(OC)cc5)cc4)OCCO3)CC2)CC1
InChIKey: BQPVESMOIYBXDQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 558.7, ALogP 4.06, HBA 8, HBD 0, PSA 94.61, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(N)ccc1Cl
InChIKey: NMLFGTBCVRFWDN-YGPDHOBYSA-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 538.09, ALogP 5.15, HBA 5, HBD 4, PSA 113.68, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(Cc4ccc5ccccc5c4)CC3)C1CO2
InChIKey: XHLHZPFSBCZVEA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 473.57, ALogP 3.79, HBA 7, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(C/C=C(\C)c4ccccc4)CC3)C1CO2
InChIKey: YMYZKGIHGMHZDL-DJKKODMXSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(C/C(C)=C/c4ccccc4)CC3)C1CO2
InChIKey: JWYUBODPEUBFLH-CPNJWEJPSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): Oc1nc2ccccc2c2nc(-c3ccccc3)nn12
InChIKey: AXPGZURVLRWNBR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from TSPO receptor in rat heart microsomes incubated for 15 mins by scintillation method
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 262.27, ALogP 2.65, HBA 5, HBD 1, PSA 63.31, QED 0.57
Compound (SMILES): O=C1C[C@](CO)(Cc2ccccc2)C(O)[C@@](CO)(Cc2ccccc2)C1
InChIKey: LQEFGOXOQQVKIE-VXKWHMMOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibition of recombinant HIV-1 protease at 37 degrees C and pH of 6.
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 354.45, ALogP 2.15, HBA 4, HBD 3, PSA 77.76, QED 0.74
Compound (SMILES): CCCS(=O)(=O)N1CCC(N2CCC(C(=O)c3ccc([S+]([O-])c4ccc5c(c4)OCO5)cc3)CC2)CC1
InChIKey: NXYPHFVZCIXLQW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.
Measurement: Ki = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 546.71, ALogP 3.68, HBA 7, HBD 0, PSA 99.21, QED 0.37
Compound (SMILES): CCCS(=O)(=O)N1CCC(N2CCC(C(=O)c3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1
InChIKey: ZRYMTLRWCQSPFP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 562.71, ALogP 3.35, HBA 8, HBD 0, PSA 110.29, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(N)cc1Cl
InChIKey: JURDBPGNQJYMSK-YGPDHOBYSA-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 538.09, ALogP 5.15, HBA 5, HBD 4, PSA 113.68, QED 0.27
Compound (SMILES): COCCOCC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: WGYDIWMVEHEUEZ-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 455.31, ALogP 3.74, HBA 6, HBD 2, PSA 85.37, QED 0.42
Compound (SMILES): COc1ccccc1C1=CC2(CCCNC2c2ccccc2)OC1
InChIKey: NXCCTXNXPRCZOH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 321.42, ALogP 3.97, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): S=C(NCC12CC3CC(CC(C3)C1)C2)Nc1ccc(Br)cn1
InChIKey: URSGBORVHAHPDI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against recombinant HIV-1 reverse transcriptase (rRT)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.36, ALogP 4.35, HBA 2, HBD 2, PSA 36.95, QED 0.77
Compound (SMILES): CC(C)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIKey: SJZKJUPLQDZQPD-KBPBESRZSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory concentration against neutral endopeptidase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 372.36, ALogP 0.94, HBA 4, HBD 5, PSA 135.96, QED 0.39
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)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
InChIKey: BQWLVWOYJNFKBV-BWAIROOZSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 623.84, ALogP 2.39, HBA 7, HBD 5, PSA 179.64, QED 0.14
Compound (SMILES): COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1COC2(CCCN(Cc3c[nH]cn3)C2c2ccccc2)C1
InChIKey: MPAHEXNEQNYRLC-DJOCHQMASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 539.56, ALogP 4.69, HBA 8, HBD 1, PSA 93.98, QED 0.38
Compound (SMILES): Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c(Cl)c1
InChIKey: BWVNAFDMRRVXBE-NAYUSWPISA-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 572.11, ALogP 5.55, HBA 5, HBD 4, PSA 113.68, QED 0.17
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1ccc(O)cc1Cl)OCc1ccccc1
InChIKey: SWNIQCGGVRIPLU-JOYXZSCHSA-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 573.09, ALogP 5.68, HBA 5, HBD 4, PSA 107.89, QED 0.17
Compound (SMILES): COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: NYPYYCAJJQRRHV-BTDLAOMPSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibition of rat plasma renin activity
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 801.98, ALogP 1.81, HBA 11, HBD 8, PSA 250.17, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
InChIKey: XZAZZMPUCLUZOP-FLYLTXEFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for the ability to inhibit human plasma renin.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1100.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIKey: MNPFKTBHQCFYGT-QPEAYPOTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for the ability to inhibit human plasma renin.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1052.29
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)C(Cc3n[nH]c4ccccc34)(OC)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIKey: YXAVZKKJFIOGEL-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 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 617.71, ALogP 5.65, HBA 6, HBD 1, PSA 108.07, QED 0.21
Compound (SMILES): O=C(NO)[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1S(=O)(=O)c1ccc(OC2CCCCC2)cc1
InChIKey: KFASYAQTQCGPKV-YLFCFFPRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human matrix metalloprotease-1
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 430.48, ALogP -0.64, HBA 8, HBD 5, PSA 156.63, QED 0.3
Compound (SMILES): CCOC(=O)N1CCC(N2CCC(C(=O)c3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1
InChIKey: OJESMLMMYGXRIN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 528.63, ALogP 3.76, HBA 8, HBD 0, PSA 102.45, QED 0.52
Compound (SMILES): COc1cc2ncnc(NC3CC3c3ccccc3)c2cc1OCCCN(C)C
InChIKey: FTIOCMFCDBBOAU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested for inhibition of Epidermal growth factor receptor from A431 vulval squamous carcinoma cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 392.5, ALogP 3.94, HBA 6, HBD 1, PSA 59.51, QED 0.56
Compound (SMILES): CCOC(=O)N1CCC(N2CCC(C(=O)c3ccc(S(=O)(=O)c4ccc(OC)cc4)cc3)CC2)CC1
InChIKey: YWVQHLDAZWKISG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.
Measurement: Ki = 2.91 nM (pChEMBL 8.539999961853027)
Descriptors: MW 514.64, ALogP 4.04, HBA 7, HBD 0, PSA 93.22, QED 0.51
Compound (SMILES): Clc1ccc(-c2c[nH]cc2C(c2ccc(Cl)cc2Cl)n2ccnc2)cc1
InChIKey: PBNJEFLDXFIGNG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in presence of NADPH by luciferase reporter gene assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 402.71, ALogP 6.48, HBA 2, HBD 1, PSA 33.61, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(CCC(=O)c4ccccc4)CC3)C1CO2
InChIKey: AWPNMWRTPSQMFC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 465.55, ALogP 2.71, HBA 8, HBD 0, PSA 72.83, QED 0.56
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)C(Cc3n[nH]c4ncccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIKey: FSEWRHPBSMPGFF-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 588.67, ALogP 5.28, HBA 6, HBD 1, PSA 111.73, QED 0.25
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(CCc4ccccc4)CC3)C1CO2
InChIKey: AVVCHEPXGGYIRM-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 437.54, ALogP 2.68, HBA 7, HBD 0, PSA 55.76, QED 0.66
Compound (SMILES): CCCS(=O)(=O)N1CCC(N2CCC(C3(c4ccc([S+]([O-])c5ccc6c(c5)OCO6)cc4)CCCO3)CC2)CC1
InChIKey: PAYVCNUFKULSLZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 588.79, ALogP 4.5, HBA 7, HBD 0, PSA 91.37, QED 0.42
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc2c(c1)OCO2)NCP(=O)(O)O
InChIKey: RZJKWVPUWYLTJN-VXKWHMMOSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory concentration against neutral endopeptidase
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 526.48, ALogP 2.53, HBA 6, HBD 5, PSA 154.42, QED 0.24
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)O
InChIKey: MAVHEVQROSUZGT-VMPREFPWSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory concentration against neutral endopeptidase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 558.57, ALogP 4.47, HBA 4, HBD 5, PSA 135.96, QED 0.16
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCN3CCC(O)(c4ccccc4)CC3)c(=O)[nH]2)ccc1C
InChIKey: PHHQNJICBLTWTH-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 476.62, ALogP 3.91, HBA 6, HBD 3, PSA 90.36, QED 0.41
Compound (SMILES): O=C(NO)[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1S(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: LQZDEWIIFWHTLX-BSDSXHPESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human matrix metalloprotease-1
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 438.46, ALogP -0.77, HBA 8, HBD 5, PSA 156.63, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)cc1Cl
InChIKey: JRPZJSWOEBIGEW-CAVYSCNFSA-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 539.07, ALogP 5.27, HBA 5, HBD 4, PSA 107.89, QED 0.28
Compound (SMILES): CC(C)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: OCDSLXZWNPDFJC-GJZGRUSLSA-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 397.37, ALogP 1.03, HBA 4, HBD 6, PSA 151.75, QED 0.35
Compound (SMILES): CC(C)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(C2CCCCC2)cc1)C(=O)O
InChIKey: OSTXOFBATBEQSL-OALUTQOASA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory concentration against neutral endopeptidase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 440.48, ALogP 2.6, HBA 4, HBD 5, PSA 135.96, QED 0.35
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1)NCP(=O)(O)O
InChIKey: ZMFXEDLVSXEQSM-GOTSBHOMSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory concentration against neutral endopeptidase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 482.47, ALogP 2.8, HBA 4, HBD 5, PSA 135.96, QED 0.27
Compound (SMILES): CCCC[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: VVIGQDQMSRGEBC-PMACEKPBSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory concentration against neutral endopeptidase
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 448.46, ALogP 2.75, HBA 4, HBD 5, PSA 135.96, QED 0.32
Compound (SMILES): CC(C)C[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: ATVSTHAKNHXDKP-PMACEKPBSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory concentration against neutral endopeptidase
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 448.46, ALogP 2.61, HBA 4, HBD 5, PSA 135.96, QED 0.33
Compound (SMILES): C[C@H](O)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: RWIYSIKEXVLOCD-KKXDTOCCSA-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 436.4, ALogP 0.94, HBA 5, HBD 6, PSA 156.19, QED 0.3
Compound (SMILES): COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1COC2(CCCNC2c2ccccc2)C1
InChIKey: MIDMGQDYUATQRC-MIJUQJRQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 459.47, ALogP 4.06, HBA 7, HBD 1, PSA 74.09, QED 0.63
Compound (SMILES): COc1ccccc1[C@H]1COC2(CCCNC2c2ccccc2)C1
InChIKey: ACSJGOJPLODBLW-MDMXATFFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 323.44, ALogP 4.06, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)C(C)(Cc3nn(C)c4ccccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIKey: IRRPCAFDQVDMNP-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 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 615.73, ALogP 6.28, HBA 6, HBD 0, PSA 87.98, QED 0.19
Compound (SMILES): COC(=O)N/C(=C/C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: CLTKVLDWKNZFBX-WHEKYOLUSA-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 318.24, ALogP -1.25, HBA 6, HBD 5, PSA 179.33, QED 0.34
Compound (SMILES): CCOC1CN(CCCCn2c(=O)cc(Nc3ccc(C)c(CC)c3)[nH]c2=O)CCO1
InChIKey: KZGHUSUHKCLMBC-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 430.55, ALogP 2.63, HBA 7, HBD 2, PSA 88.59, QED 0.56
Compound (SMILES): CCOC(=O)CC1CN(CCCCn2c(=O)cc(Nc3ccc(C)c(CC)c3)[nH]c2=O)CCO1
InChIKey: VUHRDTJYEFOBHG-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 472.59, ALogP 2.59, HBA 8, HBD 2, PSA 105.66, QED 0.38
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCN3CCSCC3)c(=O)[nH]2)ccc1C
InChIKey: QYDLVKYCSYSGQC-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 402.56, ALogP 2.98, HBA 6, HBD 2, PSA 70.13, QED 0.66
Compound (SMILES): CC[C@H](C)C(NCC(=O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: OHEMLLQWDPOUER-BGNMZJEESA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory concentration against neutral endopeptidase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 412.49, ALogP 2.55, HBA 4, HBD 4, PSA 115.73, QED 0.45
Compound (SMILES): CCOC(=O)N1CCC(N2CCC(C3(c4ccc(S(=O)(=O)c5ccc6c(c5)OCO6)cc4)OCCO3)CC2)CC1
InChIKey: NTCWUAKONBWTBB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.
Measurement: Ki = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 572.68, ALogP 3.78, HBA 9, HBD 0, PSA 103.84, QED 0.51
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCN3CCC(O)(c4ccc(Cl)cc4)CC3)c(=O)[nH]2)ccc1C
InChIKey: ORAJGFMCJUIPMB-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 511.07, ALogP 4.57, HBA 6, HBD 3, PSA 90.36, QED 0.37
Compound (SMILES): Cc1ccccc1C(CCC(=O)O)Oc1cccc(OCc2ccsc2)c1
InChIKey: KZBXOROUKAHGMY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of [125I]ET1 binding to rat A10 cell Endothelin A receptor.
Measurement: IC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 382.48, ALogP 5.62, HBA 4, HBD 1, PSA 55.76, QED 0.52
Compound (SMILES): CCCCC1N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: VWHBREVXFNULBX-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 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 279.78, ALogP 2.31, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): Cc1c(N)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: SRFZIXJGMSYGNM-WIRXVTQYSA-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 517.67, ALogP 4.81, HBA 5, HBD 4, PSA 113.68, QED 0.29
Compound (SMILES): COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)ccc1N
InChIKey: VICKYUYMQMONNP-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 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 533.67, ALogP 4.51, HBA 6, HBD 4, PSA 122.91, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(N)c(N)c1
InChIKey: GNNYXHCTPXNFBL-YGPDHOBYSA-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 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 518.66, ALogP 4.08, HBA 6, HBD 5, PSA 139.7, QED 0.26
Compound (SMILES): CC(C)CCC(=O)NC(=O)[C@H](C)NC(=O)[C@@H](CC(O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C)c1ccccc1
InChIKey: DWRPVMFZHIOIKV-YITGZWFISA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 616.84, ALogP 3.82, HBA 6, HBD 5, PSA 153.7, QED 0.17
Compound (SMILES): CCCC1N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: KEBULEDONBRZLH-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 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 265.75, ALogP 1.92, HBA 5, HBD 2, PSA 80, QED 0.88
Compound (SMILES): CCC1N=C(N)N=C(N)N1c1ccc(Br)cc1
InChIKey: ZDMBJEAMVDIKJQ-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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 296.17, ALogP 1.63, HBA 5, HBD 2, PSA 80, QED 0.87
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCO)c(=O)[nH]2)ccc1C
InChIKey: DKZBKKHAGYCGJG-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 317.39, ALogP 1.92, HBA 5, HBD 3, PSA 87.12, QED 0.68
Compound (SMILES): COCCCCn1c(=O)cc(NCc2ccc(Cl)c(Cl)c2)[nH]c1=O
InChIKey: KBVQSQXMTYTXKG-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 372.25, ALogP 2.88, HBA 5, HBD 2, PSA 76.12, QED 0.7
Compound (SMILES): CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C
InChIKey: ZIMBBOOTTYBWFG-QMVABORWSA-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 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 740, ALogP 2.41, HBA 9, HBD 6, PSA 207.65, QED 0.11
Compound (SMILES): CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: MNLZKJAZLIMKNX-GDWZEYGFSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 616.78, ALogP 2.13, HBA 7, HBD 7, PSA 189.3, QED 0.12
Compound (SMILES): COCC1CCCN1CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: RLNZIWVIDMGNEN-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 494.39, ALogP 4.19, HBA 6, HBD 2, PSA 79.38, QED 0.5
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)NCc2ccc(CNC(=O)c3ccc(C(F)(F)F)cc3)cc2)C1
InChIKey: VINPBPAOFNCDSB-IZZNHLLZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at Dopamine transporter into rat nerve endings (synaptosomes)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 544.02, ALogP 5.64, HBA 3, HBD 2, PSA 61.44, QED 0.41
Compound (SMILES): CC1CCCC(C)N1CCCNC(=O)C(c1ccccc1)C1CCCC1
InChIKey: UXGYHPCEXONQIZ-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of veratridine-induced Na+ influx in chinese hamster ovary cells expressing alpha subunit of rat brain type voltage-gated sodium channel type 2
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 356.55, ALogP 4.73, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): CC1CCCC(C)N1CCCNC(=O)Cc1cccc2ccccc12
InChIKey: YFADCRNSRNZXOF-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibition of veratridine-induced Na+ influx in chinese hamster ovary cells expressing alpha subunit of rat brain type voltage-gated sodium channel type 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.5, ALogP 4.15, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): CC(=O)c1ccc(OCc2ccsc2)cc1OC(CCC(=O)O)c1ccccc1C
InChIKey: ULMFTQRBVDYESB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of [125I]ET1 binding to rat A10 cell Endothelin A receptor.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 424.52, ALogP 5.82, HBA 5, HBD 1, PSA 72.83, QED 0.42
Compound (SMILES): Cc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1C(N)=O
InChIKey: UZQZDWHEAMUWIV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of [125I]ET1 binding to rat A10 cell Endothelin A receptor.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 425.51, ALogP 4.72, HBA 5, HBD 2, PSA 98.85, QED 0.49
Compound (SMILES): CC1N=C(N)N=C(N)N1c1ccc(Br)cc1
InChIKey: KKGMSFFTFBDNOR-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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 282.14, ALogP 1.24, HBA 5, HBD 2, PSA 80, QED 0.81