lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3ccc(Cl)cc3Cl)c(I)c2CN1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIKey: BFYQEYJTDXDDFL-XMGLVOBQSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 779.15, ALogP 6.74, HBA 5, HBD 1, PSA 109.98, QED 0.12
Compound (SMILES): CCCCCCCCCC[C@H]1C(=O)N[C@H](CO)Cc2ccccc2N1C
InChIKey: UZOFJSPXOMWUFZ-FPOVZHCZSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Binding affinity for human recombinant protein kinase C delta
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 360.54, ALogP 4.06, HBA 3, HBD 2, PSA 52.57, QED 0.62
Compound (SMILES): CCCCCCCCCCCCCC[C@H]1C(=O)N[C@H](CO)Cc2ccccc2N1C
InChIKey: APRYFTVFSWZMMU-ZCYQVOJMSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Binding affinity for human recombinant protein kinase C delta
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 416.65, ALogP 5.62, HBA 3, HBD 2, PSA 52.57, QED 0.39
Compound (SMILES): Cc1ccccc1Oc1cccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])c1.[K+].[K+].[K+]
InChIKey: WOHGEKSBCDSIFD-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against rat liver microsomal squalene synthase was determined using [3H]FPP as radioligand
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 400.39, ALogP 3.5, HBA 4, HBD 3, PSA 121.13, QED 0.46
Compound (SMILES): COc1cccc(N(CC(=O)O)C(=O)C(C)CSC(C)=O)c1
InChIKey: WNBTXZFHTRRRBT-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 325.39, ALogP 2.03, HBA 5, HBD 1, PSA 83.91, QED 0.83
Compound (SMILES): C[C@@H]1OC[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C=C/[C@H]3CCC[C@H](C)N3C)[C@H]21
InChIKey: QKDNPBUJYWWETN-RRAGSXFASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against M1 receptor expressed in CHO-K1 cells transfected with human muscarinic receptor sequence using radioligand [3H]quinuclidinyl benzilate ([3H]QNB)
Measurement: Kd = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 331.54, ALogP 4.89, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CCCCc1ccccc1Oc1cccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])c1.[K+].[K+].[K+]
InChIKey: RKCDZVUATWNDHM-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against rat liver microsomal squalene synthase was determined using [3H]FPP as radioligand
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 442.47, ALogP 4.54, HBA 4, HBD 3, PSA 121.13, QED 0.35
Compound (SMILES): C#CCN(CC(=O)O)C(=O)C(C)CSC(C)=O
InChIKey: YKKDUJANKMWJBS-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 257.31, ALogP 0.45, HBA 4, HBD 1, PSA 74.68, QED 0.7
Compound (SMILES): C#CCN(CC(=O)O)C(=O)C(C)CS
InChIKey: KHPDFHQQEHFYPM-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 215.27, ALogP 0.1, HBA 3, HBD 2, PSA 57.61, QED 0.5
Compound (SMILES): CCN1CCCC1CN(CC(=O)O)C(=O)C(C)CS
InChIKey: MBUNQOGWMVDDDM-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 288.41, ALogP 0.95, HBA 4, HBD 2, PSA 60.85, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: XFJBPPZDGUTGDU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor
Measurement: IC50 = 260.02 nM (pChEMBL 6.579999923706055)
Descriptors: MW 386.43, ALogP 5.73, HBA 3, HBD 1, PSA 54.98, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: GSQDVEYSGMKGJU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 359.36, ALogP 5.46, HBA 3, HBD 1, PSA 71.82, QED 0.39
Compound (SMILES): CC(=O)SCC(C)C(=O)N(CC(=O)O)c1ccc2c(c1)CCC2
InChIKey: OMYMGFLPGNJKPU-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 335.43, ALogP 2.51, HBA 4, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): CC(=O)SCC(C)C(=O)N(CC(=O)O)c1cc(C)cc(C)c1
InChIKey: IGSRBHAOMLDLQK-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 323.41, ALogP 2.64, HBA 4, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): CCCCCCCCCCCCCCCCCCCC[C@H]1C(=O)N[C@H](CO)Cc2ccccc2N1C
InChIKey: KDBKHZKINQGJAD-SMCANUKXSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Binding affinity for human recombinant protein kinase C delta
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 500.81, ALogP 7.96, HBA 3, HBD 2, PSA 52.57, QED 0.18
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CCCCCCCCCCCC[C@H]1C(=O)N[C@H](CO)Cc2ccccc2N1C
InChIKey: DBIHYDPHOBDVLD-GMAHTHKFSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Binding affinity for human recombinant protein kinase C delta
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 388.6, ALogP 4.84, HBA 3, HBD 2, PSA 52.57, QED 0.5
Compound (SMILES): CC(=O)SCC(C)C(=O)N(CC(=O)O)c1ccccc1
InChIKey: ZOLOJYDPQCQSLJ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 295.36, ALogP 2.02, HBA 4, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): CCCc1ccc(Oc2cccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])c2)cc1.[K+].[K+].[K+]
InChIKey: BIIJHFCNRCUXHX-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against rat liver microsomal squalene synthase was determined using [3H]FPP as radioligand
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 428.44, ALogP 4.15, HBA 4, HBD 3, PSA 121.13, QED 0.38
Compound (SMILES): CCCc1cccc(Oc2cccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])c2)c1.[K+].[K+].[K+]
InChIKey: KWCMPDMWBCWRHM-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against rat liver microsomal squalene synthase was determined using [3H]FPP as radioligand
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 428.44, ALogP 4.15, HBA 4, HBD 3, PSA 121.13, QED 0.38
Compound (SMILES): CC(C)CCc1ccccc1Oc1cccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])c1.[K+].[K+].[K+]
InChIKey: ZOEFIQHPIBQEGH-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against rat liver microsomal squalene synthase was determined using [3H]FPP as radioligand
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 456.5, ALogP 4.78, HBA 4, HBD 3, PSA 121.13, QED 0.33
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccccc2Cc2ccccc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: URICZRVIRBVUTN-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 476.49, ALogP 4.78, HBA 4, HBD 3, PSA 121.13, QED 0.28
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3cccc(C(F)(F)F)c3)c(I)c2CN1C(=O)c1cccnc1Cl
InChIKey: SAPKKUZJCSCHBQ-SFHVURJKSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 742.66, ALogP 6.19, HBA 4, HBD 1, PSA 79.73, QED 0.25
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CN)C(=O)O)cc1
InChIKey: IIVPENRIUTZXCZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Compound was tested for its ability to inhibit purified dihydrofolate reductase(DHFR) from L1210/R81 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 411.43, ALogP -0.64, HBA 10, HBD 5, PSA 199.26, QED 0.33
Compound (SMILES): CC(C)CCN1CCC(CCCn2c(COc3ccccc3)nc3c(OCCCN4CCCCC4)cccc32)CC1
InChIKey: ZYEDUAIORZVGTL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]-peptide YY binding to cloned human Neuropeptide Y receptor type 1 expressed in AV-12 cells
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 560.83, ALogP 7.41, HBA 6, HBD 0, PSA 42.76, QED 0.18
Compound (SMILES): C=CCCN1CCC(CCCn2c(COc3ccccc3)nc3c(OCCCN4CCCCC4)cccc32)CC1
InChIKey: SAUORJSDTGQWBS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]-peptide YY binding to cloned human Neuropeptide Y receptor type 1 expressed in AV-12 cells
Measurement: Ki = 0.707 nM (pChEMBL 9.149999618530273)
Descriptors: MW 544.78, ALogP 6.94, HBA 6, HBD 0, PSA 42.76, QED 0.15
Compound (SMILES): CC(=O)SCC(C)C(=O)N(CC(=O)O)c1ccccc1C
InChIKey: NXOWMKUZYDYGFZ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 309.39, ALogP 2.33, HBA 4, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): Cc1ccccc1N(CC(=O)O)C(=O)C(C)CS
InChIKey: ULWKBNRILBHMRT-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 267.35, ALogP 1.98, HBA 3, HBD 2, PSA 57.61, QED 0.8
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3ccc(C(F)(F)F)cc3)c(I)c2CN1C(=O)/C=C/c1cccc(F)c1
InChIKey: VXYWGWSAYDWWAZ-OUZREKFBSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 751.25, ALogP 6.68, HBA 3, HBD 1, PSA 66.84, QED 0.17
Compound (SMILES): COc1ccc(C(C)Cn2ccnc2NC#N)cc1OC1CCOC1
InChIKey: FPANWOUZARXEKV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against recombinant phosphodiesterase 4B (PDE4B) of human mononuclear lymphocytes
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 342.4, ALogP 2.76, HBA 7, HBD 1, PSA 81.33, QED 0.62
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N(CC(=O)NCC(=O)C(F)(F)F)C1Cc2ccccc2C1
InChIKey: NXTWJQHLIRXDRW-DEOSSOPVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 533.55, ALogP 3.18, HBA 5, HBD 2, PSA 104.81, QED 0.49
Compound (SMILES): CCCOc1ccc(Br)cc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: HHBOWXZOLYQFNY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 467.79, ALogP 7.62, HBA 2, HBD 1, PSA 37.91, QED 0.32
Compound (SMILES): CCOC(=O)N1CCC(N(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)C(=O)[C@@H](NC(=O)c2ccc(C(=O)NS(=O)(=O)c3ccc(Cl)cc3)cc2)C(C)C)CC1
InChIKey: UTMHJLQMVSNZMR-XIJSCUBXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 802.27, ALogP 3.93, HBA 9, HBD 3, PSA 188.36, QED 0.25
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3ccc(Cl)cc3Cl)c(I)c2CN1C(=O)/C=C/c1cccc(Cl)c1
InChIKey: GYSIPWCTXIVMBA-SNXGKTBFSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 768.6, ALogP 7.49, HBA 3, HBD 1, PSA 66.84, QED 0.21
Compound (SMILES): CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1
InChIKey: LCCNCVORNKJIRZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 291.27, ALogP 3.27, HBA 6, HBD 0, PSA 70.83, QED 0.44
Compound (SMILES): COc1cccc(COc2c(I)cc3c(c2I)CN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)O)C3)c1
InChIKey: ZOTRBYBOCSBVPN-KXOMFBTKSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 740.29, ALogP 5.44, HBA 6, HBD 1, PSA 119.21, QED 0.14
Compound (SMILES): COc1ccc(C(=O)Cn2ccnc2O)cc1OC1CCCC1
InChIKey: HGWZOWHNBASINH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against recombinant phosphodiesterase 4B (PDE4B) of human mononuclear lymphocytes
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 316.36, ALogP 2.8, HBA 6, HBD 1, PSA 73.58, QED 0.83
Compound (SMILES): CC(C)C(NC(=O)CN(C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Br)cc2)cc1)C(C)C)C1Cc2ccccc2C1)C(=O)C(F)(F)F
InChIKey: UWLMSFARHPNPKF-FLDQDSGZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 807.69, ALogP 4.59, HBA 7, HBD 3, PSA 158.82, QED 0.23
Compound (SMILES): CC(C)C(NC(=O)CN(C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C1CCCCCC1)C(=O)C(F)(F)F
InChIKey: VYKIXEFKTDZFEZ-XIJSCUBXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 743.24, ALogP 5.04, HBA 7, HBD 3, PSA 158.82, QED 0.24
Compound (SMILES): CC(C)CN1CCC(CCCn2c(COc3ccccc3)nc3c(OCCCN4CCCCC4)cccc32)CC1
InChIKey: NGEFCJZNHBRPAY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]-peptide YY binding to cloned human Neuropeptide Y receptor type 1 expressed in AV-12 cells
Measurement: Ki = 0.829 nM (pChEMBL 9.079999923706055)
Descriptors: MW 546.8, ALogP 7.02, HBA 6, HBD 0, PSA 42.76, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)CN(C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C1Cc2ccccc2C1)C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: GVVMUWSONPWKSC-ACHIHNKUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 651.73, ALogP 5.98, HBA 5, HBD 2, PSA 104.81, QED 0.23
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: PGJYWMVUWDKZMU-ORYMTKCHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory concentration of compound was determined against hMC1R through displacement of NDP-MSH radioligand using HEK293 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 805.34, ALogP -0.03, HBA 8, HBD 10, PSA 297.46, QED 0.03
Compound (SMILES): CNC(c1ccccc1)C1(NCc2ccccc2OC)CC1
InChIKey: AKWHRBSVVQXNOP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1 expressed in CHO cells using [3H][Pro9]-SP as radioligand
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 296.41, ALogP 3.28, HBA 3, HBD 2, PSA 33.29, QED 0.82
Compound (SMILES): CCC(=O)C1(C)CCC2C(CCC3=CC(=O)C=CC32C)C1
InChIKey: ZDBQDDQYTDGISL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of binding to human placental aromatase Cytochrome P450 19A1
Measurement: Ki = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 286.42, ALogP 4.25, HBA 2, HBD 0, PSA 34.14, QED 0.76
Compound (SMILES): CC(=O)C1(C)CCC2C(CCC3=CC(=O)C=CC32C)C1
InChIKey: PSVGTAYPKIYITQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of binding to human placental aromatase Cytochrome P450 19A1
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 272.39, ALogP 3.86, HBA 2, HBD 0, PSA 34.14, QED 0.73
Compound (SMILES): CNC(c1ccccc1)C1(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: KQMACMYDELVGSR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1 expressed in CHO cells using [3H][Pro9]-SP as radioligand
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 402.38, ALogP 5.31, HBA 2, HBD 2, PSA 24.06, QED 0.64
Compound (SMILES): COc1ccc(C(C)Cn2ccnc2NC#N)cc1OCC1CC1
InChIKey: IAWCEUOLQBUDFJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against recombinant phosphodiesterase 4B (PDE4B) of human mononuclear lymphocytes
Measurement: IC50 = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 326.4, ALogP 3.38, HBA 6, HBD 1, PSA 72.1, QED 0.59
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O
InChIKey: XZFRIPGNUQRGPI-WBQKLGIQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 350.5, ALogP 4.07, HBA 3, HBD 3, PSA 77.76, QED 0.41
Compound (SMILES): COc1ccc(C(C)Cn2ccnc2NC#N)cc1OCCC1Cc2ccccc2C1
InChIKey: KEZXMUYHYHUAFY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against recombinant phosphodiesterase 4B (PDE4B) of human mononuclear lymphocytes
Measurement: IC50 = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 416.53, ALogP 4.77, HBA 6, HBD 1, PSA 72.1, QED 0.4
Compound (SMILES): O=C(COc1c(I)cc2c(c1I)CN(C(=O)/C=C/c1ccc(Br)cc1)[C@H](C(=O)O)C2)OCc1ccccc1
InChIKey: ZNUHZZWLQHJVGA-HDFUYHJRSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 802.2, ALogP 5.83, HBA 5, HBD 1, PSA 93.14, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)F
InChIKey: NRSNVZFGGSLOQS-HJOGWXRNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required to inhibit human plasma renin by 50% using radio-immunoassay was determined
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 583.69, ALogP 5.24, HBA 5, HBD 3, PSA 113.6, QED 0.31
Compound (SMILES): CCCOc1cccc(OCCC)c1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: RYGNZEQECYUPSL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 446.98, ALogP 7.64, HBA 3, HBD 1, PSA 47.14, QED 0.29
Compound (SMILES): CC(C)COc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: FFRLVMNTSSMAOD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor
Measurement: IC50 = 3767.04 nM (pChEMBL 5.420000076293945)
Descriptors: MW 402.93, ALogP 7.1, HBA 2, HBD 1, PSA 37.91, QED 0.37
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)N(CC(=O)NC(C)(C)C(=O)C(F)(F)F)C1Cc2ccccc2C1
InChIKey: KJZPWDNQVBEPHQ-LJAQVGFWSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 749.21, ALogP 4.24, HBA 7, HBD 3, PSA 158.82, QED 0.25
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: QALQZIUEBLVALT-YDPTYEFTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory concentration of compound was determined against hMC1R through displacement of NDP-MSH radioligand using HEK293 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 800.92, ALogP -0.68, HBA 9, HBD 10, PSA 306.69, QED 0.03
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: DEKJJIFFJPAHRM-ORYMTKCHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory concentration of compound was determined against hMC1R through displacement of NDP-MSH radioligand using HEK293 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 849.79, ALogP 0.08, HBA 8, HBD 10, PSA 297.46, QED 0.03
Compound (SMILES): CC1(CO)CCC2C(CCC3=CC(=O)C=CC32C)C1
InChIKey: XCQZFNGICWIWML-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inactivation rate (Ki) of human placental Cytochrome P450 19A1
Measurement: Ki = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 260.38, ALogP 3.27, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): COc1cccc(COc2c(I)cc3c(c2I)CN(C(=O)/C=C/c2ccc4cc2OCO4)[C@H](C(=O)O)C3)c1
InChIKey: LWVBHKJWEXZXLT-DRGXBFSJSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 739.3, ALogP 5.26, HBA 6, HBD 1, PSA 94.53, QED 0.26
Compound (SMILES): COc1ccc(C(C)Cn2ccnc2NC#N)cc1OC1CCCC1
InChIKey: ULDSURZNIBZDIV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against recombinant phosphodiesterase 4B (PDE4B) of human mononuclear lymphocytes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 340.43, ALogP 3.91, HBA 6, HBD 1, PSA 72.1, QED 0.61
Compound (SMILES): CC(C)C(NC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)C(F)(F)F
InChIKey: OEZIHTMPBQHKKL-PPUMFKDSSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 749.21, ALogP 4.44, HBA 7, HBD 3, PSA 158.82, QED 0.26
Compound (SMILES): CC(C)C(NC(=O)CN(C)C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)C(F)(F)F
InChIKey: AQBAWMVZBGPFLJ-WCSIJFPASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 661.1, ALogP 2.94, HBA 7, HBD 3, PSA 158.82, QED 0.32
Compound (SMILES): COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1
InChIKey: RLBIQVVOMOPOHC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Cell-based Gene Reporter Secondary Assay to Characterize qHTS Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 263.21, ALogP 2.49, HBA 6, HBD 0, PSA 70.83, QED 0.46
Compound (SMILES): CC(=O)OCC1(C)CCC2C(CCC3=CC(=O)C=CC32C)C1
InChIKey: WDQCQHSXEZVVFV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of binding to human placental aromatase Cytochrome P450 19A1
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 302.41, ALogP 3.84, HBA 3, HBD 0, PSA 43.37, QED 0.73
Compound (SMILES): CC1(C=O)CCC2C(CCC3=CC(=O)C=CC32C)C1
InChIKey: XFDLZKMDVPATED-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inactivation rate (Ki) of human placental Cytochrome P450 19A1
Measurement: Ki = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 258.36, ALogP 3.47, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CC12CCCC1C1CCC3=CC(=O)C=CC3(C)C1CC2
InChIKey: IQUXBKUKXDWZLA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inactivation rate (Ki) for human placental Cytochrome P450 19A1
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 270.42, ALogP 4.68, HBA 1, HBD 0, PSA 17.07, QED 0.62
Compound (SMILES): CCCCCc1ccc(-c2ccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])cc2)cc1.[K+].[K+].[K+]
InChIKey: LZRRVIVMYAGHKM-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against rat liver microsomal squalene synthase was determined using [3H]FPP as radioligand
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 440.5, ALogP 4.8, HBA 3, HBD 3, PSA 111.9, QED 0.26
Compound (SMILES): CCOC(=O)CCC(=O)Nc1nc(/C(=N\OC)C(=O)N[C@H](C(=O)N(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)C2Cc3ccccc3C2)C(C)C)cs1
InChIKey: LXWLHQGOHNOQHE-XHQDSURNSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 752.81, ALogP 3.18, HBA 11, HBD 3, PSA 185.46, QED 0.12
Compound (SMILES): CC(C)C(NCCN(C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C1Cc2ccccc2C1)C(=O)C(F)(F)F
InChIKey: PAIVHDUYAANXEC-FLDQDSGZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 749.25, ALogP 4.95, HBA 7, HBD 3, PSA 141.75, QED 0.21
Compound (SMILES): CCCNc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: BROAIVAKWDNNHD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 387.91, ALogP 6.89, HBA 2, HBD 2, PSA 40.71, QED 0.38
Compound (SMILES): CCO/C(O)=C1\C(Cn2ccnc2)=NC(C)=C(C(=O)OC)C1c1ccccc1OC(F)F
InChIKey: IZCUJFNAJVYSTP-XUTLUUPISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane A2 synthetase after oral administration of 0.03 mmol/kg
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 447.44, ALogP 3.98, HBA 8, HBD 1, PSA 95.17, QED 0.49
Compound (SMILES): c1ccc(OCc2nc3c(OCCCN4CCCCC4)cccc3n2CCCC2CCNCC2)cc1
InChIKey: PDPNQTMHONXQJD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]-peptide YY binding to cloned human Neuropeptide Y receptor type 1 expressed in AV-12 cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 490.69, ALogP 5.65, HBA 6, HBD 1, PSA 51.55, QED 0.33
Compound (SMILES): CC(C)C(NC(=O)CN(C(=O)OCc1ccccc1)C1Cc2ccccc2C1)C(=O)C(F)(F)F
InChIKey: XNBGWKNOJAKBBG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 476.5, ALogP 4.06, HBA 4, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3c(Cl)cccc3Cl)c(I)c2CN1C(=O)/C=C/c1cccc(F)c1
InChIKey: FSDCNZGYSKSVOW-DORXLWPQSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 752.14, ALogP 6.97, HBA 3, HBD 1, PSA 66.84, QED 0.22
Compound (SMILES): NC1c2ccccc2Cc2ccccc21
InChIKey: BYDPSHUZBXOTOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 195.26, ALogP 2.64, HBA 1, HBD 1, PSA 26.02, QED 0.69
Compound (SMILES): NCCC1c2ccccc2Cc2ccccc21
InChIKey: OWPHKTVZEZNCMB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]chlorphniramine from human histamine H1 receptor expressed in cells
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 223.32, ALogP 3.07, HBA 1, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): Oc1cc(NCCCNCc2ccccc2)nc2ccccc12
InChIKey: GQHVIAYUCQBYEV-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS(methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 307.4, ALogP 3.53, HBA 4, HBD 3, PSA 57.18, QED 0.58
Compound (SMILES): CCc1cc(-c2cc(NC(=O)C3Cc4ccc5ccccc5c4C3)[nH]n2)ccn1
InChIKey: MYKLSWAEPUDUOD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]PYY binding to human recombinant Neuropeptide Y receptor type 5 in LMtk-cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 382.47, ALogP 4.54, HBA 3, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): Cc1ccc(N(CC(=O)O)C(=O)C(C)CS)cc1
InChIKey: OYXIOKRTXSTQJV-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 267.35, ALogP 1.98, HBA 3, HBD 2, PSA 57.61, QED 0.8
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1cc(-c2ccc(Cl)cc2)n[nH]1
InChIKey: FBTHKQXPVQZGIG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]PYY binding human recombinant Neuropeptide Y receptor type 5 in LMtk-cells
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 361.83, ALogP 5.06, HBA 2, HBD 2, PSA 57.78, QED 0.53
Compound (SMILES): O=C(O)CC1CCNC1
InChIKey: OUENRUZPZZFMCA-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: In vitro binding affinity against Gamma-aminobutyric acid type B receptor in rat brain synaptic membranes at pH 7.4
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): COc1cccc(COc2c(I)cc3c(c2I)CN(C(=O)/C=C/c2ccc(Cl)cc2)[C@H](C(=O)O)C3)c1
InChIKey: LMTYYEXZUMDWMB-KXOMFBTKSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 729.74, ALogP 6.19, HBA 4, HBD 1, PSA 76.07, QED 0.23
Compound (SMILES): COc1ccc(C(C)Cn2ccnc2O)cc1OC1CCCC1
InChIKey: VCGJMGSCXRICGA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against recombinant phosphodiesterase 4B (PDE4B) of human mononuclear lymphocytes
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 316.4, ALogP 3.72, HBA 5, HBD 1, PSA 56.51, QED 0.88
Compound (SMILES): COP(=O)(OC)Oc1ccc([N+](=O)[O-])c(C)c1
InChIKey: MJNAIAPNXYJWCT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Laodelphax striatella
UniProt: K4JQ36
Assay: Inhibition of acetylcholinesterase in Laodelphax striatella Ibaraki (small brown planthopper) homogenate preincubated for 10 min before substrate addition measured after 10 min by Ellman method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 261.17, ALogP 2.68, HBA 6, HBD 0, PSA 87.9, QED 0.46
Compound (SMILES): COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C)c1
InChIKey: ZNOLGFHPUIJIMJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 277.24, ALogP 2.8, HBA 6, HBD 0, PSA 70.83, QED 0.47
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3ccc(C(F)(F)F)cc3)c(I)c2CN1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIKey: OEVKBFPVPFMFEK-FNNZQJQASA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 778.26, ALogP 6.45, HBA 5, HBD 1, PSA 109.98, QED 0.13
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3ccc(C(F)(F)F)cc3)c(I)c2CN1C(=O)/C=C/c1ccccc1F
InChIKey: ZSYZBBRMTZYOJB-FNNXTJRKSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 751.25, ALogP 6.68, HBA 3, HBD 1, PSA 66.84, QED 0.17
Compound (SMILES): CC(=O)SCC(C)C(=O)N(CC(=O)O)C1CCC2CC1C2(C)C
InChIKey: KXRIOZZBVJVHQC-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 341.47, ALogP 2.64, HBA 4, HBD 1, PSA 74.68, QED 0.8
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3ccc(C(F)(F)F)cc3)c(I)c2CN1C(=O)/C=C/c1ccc(Cl)cc1
InChIKey: FMTRSBAPKAYXMS-FNNZQJQASA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 767.71, ALogP 7.2, HBA 3, HBD 1, PSA 66.84, QED 0.21
Compound (SMILES): CC(=O)SCC(C)C(=O)N(CC(=O)O)CC1CC2CC(C1C)C2(C)C
InChIKey: SLKDSLAWMQSCJY-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 369.53, ALogP 3.13, HBA 4, HBD 1, PSA 74.68, QED 0.75
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3ccccc3F)c(I)c2CN1C(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIKey: XOCBIOWJHRQYJA-UVIRAJKCSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 751.25, ALogP 6.68, HBA 3, HBD 1, PSA 66.84, QED 0.17
Compound (SMILES): CC(C)=CCC/C(C)=C/CCCC(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: PPQNBJKCBXAQKQ-AMBMTFPGSA-J
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against rat liver microsomal squalene synthase was determined using [3H]FPP as radioligand
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 340.29, ALogP 3.53, HBA 2, HBD 4, PSA 115.06, QED 0.29
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3ccc(Cl)cc3Cl)c(I)c2CN1C(=O)CCc1ccccc1
InChIKey: PHMPBYBSYKLZIN-QFIPXVFZSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 736.17, ALogP 6.75, HBA 3, HBD 1, PSA 66.84, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCCc1cccc(O)c1CSc1nc2cc(OC)ccc2[nH]1
InChIKey: UVLGLYJPLOSDFD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against Prostaglandin G/H synthase 2 in human whole blood assay as LPS induced PGE-2 generation.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 496.76, ALogP 9.2, HBA 4, HBD 2, PSA 58.14, QED 0.14
Compound (SMILES): O=C(Nc1ccccc1)c1c(SSc2[nH]c3ccccc3c2C(=O)Nc2ccccc2)[nH]c2ccccc12
InChIKey: QUFRAHTWCZTVHT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration compound against EFGR tyrosine kinase obtained from plasma membrane vesicles from cultured A431 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 534.67, ALogP 7.95, HBA 4, HBD 4, PSA 89.78, QED 0.16
Compound (SMILES): CC(=O)SCC(C)C(=O)N(CC(=O)O)c1ccc(C)cc1
InChIKey: SGBISVZAEWIZDT-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 309.39, ALogP 2.33, HBA 4, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1)C(=O)O
InChIKey: OLNTVIBFXQVIFO-LSZQVHSNSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of Angiotensin II receptor, type 1
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 1051.22
Compound (SMILES): CC(C)C(NC(=O)CN(C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C1CC2CCC1C2)C(=O)C(F)(F)F
InChIKey: VOZIXRPVZNFJIB-JSBHGNKRSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 741.23, ALogP 4.5, HBA 7, HBD 3, PSA 158.82, QED 0.27
Compound (SMILES): CC(CS)C(=O)N(CC(=O)O)Cc1ccco1
InChIKey: SISFSBJXTQYYDZ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 257.31, ALogP 1.26, HBA 4, HBD 2, PSA 70.75, QED 0.75
Compound (SMILES): COCCN(CC(=O)O)C(=O)C(C)CS
InChIKey: TZTHZQINDIJPGY-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 235.3, ALogP 0.11, HBA 4, HBD 2, PSA 66.84, QED 0.61
Compound (SMILES): O=P([O-])([O-])C(CCCc1ccc(-c2ccccc2)cc1)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: OXBAKMUROKXRPA-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against rat liver microsomal squalene synthase was determined using [3H]FPP as radioligand
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.36, ALogP 3.07, HBA 3, HBD 3, PSA 111.9, QED 0.51
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2Cc3c(cc(I)c(OCc4ccc(C(F)(F)F)cc4)c3I)C[C@H]2C(=O)O)cc1
InChIKey: ALHXRRHLQDNSJQ-HDFUYHJRSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 747.29, ALogP 6.85, HBA 3, HBD 1, PSA 66.84, QED 0.22
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)C(Cc1nnn[nH]1)c1ccccc1-2
InChIKey: DYYWUYUUDYPWON-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro antagonistic potency against Angiotensin II receptor, type 1 in rat adrenal cortex
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 435.54, ALogP 4.53, HBA 6, HBD 1, PSA 85.17, QED 0.44
Compound (SMILES): COc1cc(/C=C/C(=O)N2Cc3c(cc(I)c(OCc4ccc(C(F)(F)F)cc4)c3I)C[C@H]2C(=O)O)cc(OC)c1OC
InChIKey: DQPPRFJRXINUGD-OUZREKFBSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 823.34, ALogP 6.57, HBA 6, HBD 1, PSA 94.53, QED 0.19
Compound (SMILES): CC(CS)C(=O)N(CC(=O)O)C[C@H]1CC2CC(C1C)C2(C)C
InChIKey: AJDGOTYEQFIRKP-XHLRWWMNSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 327.49, ALogP 2.78, HBA 3, HBD 2, PSA 57.61, QED 0.74
Compound (SMILES): O=C(O)[C@H]1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1
InChIKey: TXQKSMSLZVKQBI-FQEVSTJZSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 335.45, ALogP 4.31, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): CCCCCCCCCCCCCCCc1cccc(OC)c1CSc1nc2ccccc2[nH]1
InChIKey: POSAEDPVIHCVNI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against Prostaglandin G/H synthase 2 in human whole blood assay as LPS induced PGE-2 generation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.76, ALogP 9.5, HBA 3, HBD 1, PSA 37.91, QED 0.15
Compound (SMILES): O=C(N/N=C/c1ccc(C(F)(F)F)cc1)c1ccncc1
InChIKey: UNITXRAYZDCKIU-DJKKODMXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 293.25, ALogP 2.86, HBA 3, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): CC(C)C(NC(=O)CNC(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)C(F)(F)F
InChIKey: WYEWBNCUSYEPNA-KEKNWZKVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 647.07, ALogP 2.6, HBA 7, HBD 4, PSA 167.61, QED 0.27
Compound (SMILES): CC(C)C(NC(=O)CN(C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C1CCCC1)C(=O)C(F)(F)F
InChIKey: TTYXCGZEZQXECO-GEVKEYJPSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 715.19, ALogP 4.26, HBA 7, HBD 3, PSA 158.82, QED 0.28
Compound (SMILES): c1ccc(C(OCCC2CCN(Cc3ccc(-c4cccc5ccccc45)cc3)CC2)c2ccccc2)cc1
InChIKey: GRVRNLKREJUWJW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of 3[H] WIN-35 428 binding to Dopamine transporter (DAT)
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 511.71, ALogP 8.92, HBA 2, HBD 0, PSA 12.47, QED 0.2
Compound (SMILES): CC(C)c1ccc(CN2CCCC(CCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: WZIMAOZBBMLXCC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of 3[H] WIN-35 428 binding to Dopamine transporter (DAT)
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 427.63, ALogP 7.22, HBA 2, HBD 0, PSA 12.47, QED 0.36
Compound (SMILES): Oc1cccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: SOBPPXGAFPCHFE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of 3[H] WIN-35 428 binding to Dopamine transporter (DAT)
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 401.55, ALogP 5.8, HBA 3, HBD 1, PSA 32.7, QED 0.52
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3ccc(Cl)cc3Cl)c(I)c2CN1C(=O)/C=C/c1ccccc1Br
InChIKey: OHYAUIISOSZZOS-IMAOXBOFSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 813.05, ALogP 7.6, HBA 3, HBD 1, PSA 66.84, QED 0.21
Compound (SMILES): COP(=O)(N[C@@H](Cc1ccccc1)C(N)=O)C(Cc1ccccc1)NC(=O)C(F)(F)F
InChIKey: LNMWZPXSXFGLJI-IMPAOIIRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for its binding affinity against HIV-1 protease
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 457.39, ALogP 2.76, HBA 4, HBD 3, PSA 110.52, QED 0.48
Compound (SMILES): COP(=O)(C(Cc1ccccc1)NC(=O)C(F)(F)F)N1CCC[C@H]1C(N)=O
InChIKey: ANYYECGOBFIXOD-LVBGDVJJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for its binding affinity against HIV-1 protease
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 407.33, ALogP 2.02, HBA 4, HBD 2, PSA 101.73, QED 0.67