lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)C(=O)O
InChIKey: SDIXDSUGDXKMNQ-IKGGRYGDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 424.54, ALogP 0.54, HBA 6, HBD 4, PSA 155.82, QED 0.28
Compound (SMILES): N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: OKDNSNWJEXAMSU-SJORKVTESA-N
Target: Peptidylglycine alpha-amidating monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14925
Assay: Inhibitory activity against peptidylglycine alpha-amidating monooxygenase (PAM) was determined
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.42, ALogP 0.19, HBA 5, HBD 5, PSA 141.75, QED 0.42
Compound (SMILES): CCOC(=O)CC1(C(=O)Nc2ccc(C(=N)N)cc2)CC(c2cccc(C(=N)N)c2)=NO1
InChIKey: ZZFOEWPFUKAQPQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 436.47, ALogP 1.71, HBA 7, HBD 5, PSA 176.73, QED 0.24
Compound (SMILES): CCOCCN(Cc1ccc(Oc2ccc(F)cc2)cc1)C(=O)Nc1c(SC)cc(C)nc1SC
InChIKey: CNBZNBZBZIXXFS-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) from rabbit intestinal microsomes
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 515.68, ALogP 6.84, HBA 6, HBD 1, PSA 63.69, QED 0.22
Compound (SMILES): C[N+](C)(C)Cc1cccc(O)c1O.[Br-]
InChIKey: YQJKPVAHACMLMB-UHFFFAOYSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02718
Assay: Binding affinity against nicotinic acetylcholine receptor (nAChR)
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 182.24, ALogP 1.3, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(NC(=O)C(=O)O)c(C(=O)O)s2)cc1OC
InChIKey: KFPIHAKMICFRGW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.34, ALogP 2.15, HBA 6, HBD 3, PSA 122.16, QED 0.71
Compound (SMILES): Nc1cccc(-c2cc(NC(=O)C(=O)O)c(C(=O)O)s2)c1
InChIKey: ROPBUEFTQJFFFK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 306.3, ALogP 1.72, HBA 5, HBD 4, PSA 129.72, QED 0.5
Compound (SMILES): CCOc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1
InChIKey: ZCKFKIMSPUKCGT-LFYBBSHMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 270.3, ALogP 4.12, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCCCC2
InChIKey: DJNYYMKZRUYSIK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 283.31, ALogP 1.74, HBA 4, HBD 3, PSA 103.7, QED 0.57
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCCC2
InChIKey: ISZAWTJNJSOJQB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B I219A mutant
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 269.28, ALogP 1.35, HBA 4, HBD 3, PSA 103.7, QED 0.7
Compound (SMILES): COc1ccc2nc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(C(C)C)cc3)sc2c1
InChIKey: JOSHOVATLVOGOZ-ZMSGJQCASA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 561.71, ALogP 5.08, HBA 6, HBD 1, PSA 95.08, QED 0.47
Compound (SMILES): COc1ccc2c(c1)CC(CCN1CCN(c3ccccn3)CC1)CC2
InChIKey: MQYILSGYILZXMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 15 mins by ELISA
Measurement: EC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 351.49, ALogP 3.41, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COc1ccc2c(c1)CCC(CNCCOc1ccccn1)C2
InChIKey: XRIKYXQUZSHDJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 312.41, ALogP 2.86, HBA 4, HBD 1, PSA 43.38, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CCC(CN1CCN(c3ccccn3)CC1)C2
InChIKey: UQISWIRNAUDVMP-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](-)-(S)-emopamil from EBP in guinea pig liver membrane
Measurement: Ki = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 337.47, ALogP 3.02, HBA 4, HBD 0, PSA 28.6, QED 0.86
Compound (SMILES): Cc1cc(C)cc(CC(=O)N(C)CC(c2cccc3c2OCO3)N2CCC(N3CCCCC3)CC2)c1
InChIKey: BHHPPHSTDDDXDM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 491.68, ALogP 4.72, HBA 5, HBD 0, PSA 45.25, QED 0.56
Compound (SMILES): CN(CC(c1cc(Cl)cc(Cl)c1Cl)N1CCC(N2CCCCC2)CC1)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HFHVHLAVHVRGJU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 658.94, ALogP 8.38, HBA 3, HBD 0, PSA 26.79, QED 0.22
Compound (SMILES): CNC(=O)CCCCc1cccc2c1OCCO2
InChIKey: NAVFGWPPEPWXIY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 249.31, ALogP 1.92, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): CC(=O)NCCCCc1cccc2c1OCCO2
InChIKey: NKCWWGOPWRCYMG-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 249.31, ALogP 1.92, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2CCCCc1ccc(N=[N+]=[N-])c(I)c1
InChIKey: ASVYHUAGODGJSA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35 428 binding at dopamine transporter (DAT) in rat caudate putamen
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 578.88, ALogP 7.02, HBA 4, HBD 0, PSA 78.3, QED 0.08
Compound (SMILES): CC(=O)Nc1cccc([C@]2(C)CCN(CCc3ccccc3)C[C@@H]2C)c1
InChIKey: DSKWWUVQDXHXCE-FDDCHVKYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human mu opioid receptor
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 350.51, ALogP 4.49, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): COC(=O)c1cccc([C@]2(C)CCN(CCc3ccccc3)C[C@@H]2C)c1
InChIKey: MFOJFLGOVDOOCY-FDDCHVKYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human mu opioid receptor
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 351.49, ALogP 4.32, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCC2
InChIKey: TXYXESJGTMAPGK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 255.25, ALogP 0.96, HBA 4, HBD 3, PSA 103.7, QED 0.68
Compound (SMILES): COc1cc(OC)cc(-c2cc(NC(=O)C(=O)O)c(C(=O)O)s2)c1
InChIKey: MFTGULQHVOTTAW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.34, ALogP 2.15, HBA 6, HBD 3, PSA 122.16, QED 0.71
Compound (SMILES): Nc1nc(N)c2c(CCc3ccccc3)cccc2n1
InChIKey: UIHMRPRVKDDARV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory compound against Wild-type human DHFR.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 264.33, ALogP 2.58, HBA 4, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): CCOC(=O)[C@]12CC1/C(=N\O)c1ccccc1O2
InChIKey: FXCTZFMSAHZQTR-ZBUQWEBQSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]ABP688 from human mGluR5 receptor expressed in L (tk-) cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 247.25, ALogP 1.58, HBA 5, HBD 1, PSA 68.12, QED 0.49
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3cc(Cl)ccc3s2)cc1
InChIKey: FNRTWOVXCJMCTM-XVYJZYCRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 566.13, ALogP 5.72, HBA 5, HBD 1, PSA 85.85, QED 0.44
Compound (SMILES): COc1cccc2sc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(C(C)C)cc3)nc12
InChIKey: IDBBLGFAAHSLSB-HPSBNLBRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 561.71, ALogP 5.08, HBA 6, HBD 1, PSA 95.08, QED 0.47
Compound (SMILES): CNC(=O)c1cccc([C@]2(C)CCN(CCc3ccccc3)C[C@@H]2C)c1
InChIKey: ZKUFOUJYDOLPRR-FDDCHVKYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human mu opioid receptor
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 350.51, ALogP 3.89, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)CC[C@@]1(C)c1cccc(N)c1
InChIKey: FSVPTFMXFBXEFI-LAUBAEHRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human mu opioid receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 308.47, ALogP 4.11, HBA 2, HBD 1, PSA 29.26, QED 0.86
Compound (SMILES): CC1(C)CCN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)C(=O)O
InChIKey: QRPCKZKAIDYUFX-WAOWUJCRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 510.63, ALogP 0.89, HBA 7, HBD 5, PSA 179.13, QED 0.17
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC(c1ccc(F)c(Cl)c1)N1CCC(N2CCCCC2)CC1
InChIKey: FIDTULBNYFDGOP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 594.01, ALogP 6.87, HBA 3, HBD 1, PSA 35.58, QED 0.36
Compound (SMILES): CCCC(=O)NCCCc1cccc2c1OC=CO2
InChIKey: RMBHTTWDEDDVJS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 261.32, ALogP 2.78, HBA 3, HBD 1, PSA 47.56, QED 0.8
Compound (SMILES): Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1
InChIKey: VFEDRRNHLBGPNN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 272.7, ALogP 0.8, HBA 6, HBD 2, PSA 113.57, QED 0.47
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(-c4ccc(Cl)cc4)cc3)[C@H]12
InChIKey: FDZJCEDCYMJMPU-YZEFDVQJSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 535.04, ALogP 4.39, HBA 4, HBD 1, PSA 90.03, QED 0.59
Compound (SMILES): CCOc1ccc(C(=O)/C=C/c2ccc(OC)cc2)cc1
InChIKey: TVLSWWNGJQOGJQ-AWNIVKPZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 282.34, ALogP 3.99, HBA 3, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(O)CC(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SIWWBMPDKOPPFT-BKYWFOEMSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: The ability of the peptide to inhibit the binding of 50 pM [125I]gastrin releasing peptide to intact S-3T3 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1139.33
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1ccccc1)C(=O)N(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DPUMTKAHOOGIJJ-QVJCRRLUSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: The ability of the peptide to inhibit the binding of 50 pM [125I]gastrin releasing peptide to intact S-3T3 cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 1081.29
Compound (SMILES): CC(=O)OCC(=O)N1C(=O)C[C@H]2C(C(=O)OCc3ccccc3)CC[C@@H]21
InChIKey: GGXNJHVCVVIDNR-YVZMLIKISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested for inhibitory activity against Thrombin.
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 359.38, ALogP 1.45, HBA 6, HBD 0, PSA 89.98, QED 0.74
Compound (SMILES): COc1ccc2c(c1)OC(CNC(C)=O)=C(c1ccccc1)O2
InChIKey: BTIYDRLBOALGSI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 311.34, ALogP 2.97, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): Cc1ccc(COC(=O)N[C@](C)(Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)c2ccccc2)cc1C
InChIKey: DPCYTDUQJLVHDB-SMSORMJASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards tachykinin receptor 1 in human IM9 cells.
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 483.61, ALogP 5.89, HBA 3, HBD 3, PSA 83.22, QED 0.29
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)c3nccs3)cc2c1
InChIKey: BFZGXDQRNDBWEM-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 433.56, ALogP 2.96, HBA 7, HBD 2, PSA 111.38, QED 0.38
Compound (SMILES): O=C(c1ccc(-c2cccc(CO)c2)o1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2c(c1)OCO2
InChIKey: OOQMMLPEBULJIP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 506.51, ALogP 5.17, HBA 7, HBD 2, PSA 105.26, QED 0.35
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N3Cc4c(nc5ccccc5c4O)C3c3ccc4c(c3)OCO4)o2)cc1
InChIKey: RQRLCVYSQMPRIU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated
Measurement: Ki = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 490.52, ALogP 5.98, HBA 6, HBD 1, PSA 85.03, QED 0.33
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc4cc(N(C)C)ccc34)[C@H]12
InChIKey: AOHAETRTLLGXKQ-XVYJZYCRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 538.67, ALogP 2.44, HBA 6, HBD 0, PSA 98.31, QED 0.54
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc4ccccc4c3)[C@H]12
InChIKey: HSRWYGGWAMAASX-YMPRXVIZSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 < 190 nM (pChEMBL 6.7210001945495605)
Descriptors: MW 495.6, ALogP 2.38, HBA 5, HBD 0, PSA 95.07, QED 0.61
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)Nc3ccccc3)[C@H]12
InChIKey: UWDMGAOBBUNQJH-UDTPNQRGSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 424.5, ALogP 2.07, HBA 4, HBD 1, PSA 90.03, QED 0.75
Compound (SMILES): N#Cc1ccc(Cn2cncc2CNc2ccc(C(=O)NCC3CCCCC3)c(-c3ccccc3)c2)cc1
InChIKey: NLJMZUQHBRMGGU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of mammalian H-Ras processing in NIH 3T3 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.65, ALogP 6.39, HBA 5, HBD 2, PSA 82.74, QED 0.28
Compound (SMILES): O=C(O)C(=O)Nc1cc(-c2ccc(Oc3ccccc3)cc2)sc1C(=O)O
InChIKey: LRZVFEWCOSKVDT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 383.38, ALogP 3.93, HBA 5, HBD 3, PSA 112.93, QED 0.58
Compound (SMILES): O=C(NC1c2ccccc2C[C@@H]1O)[C@H](Cc1ccccc1)CC(O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@@H]1O
InChIKey: NNOFYWJFSHHUJW-YKUOOYNKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.
Measurement: IC50 = 0.6918 nM (pChEMBL 9.15999984741211)
Descriptors: MW 618.77, ALogP 4.39, HBA 5, HBD 5, PSA 118.89, QED 0.16
Compound (SMILES): O=C(O)C(=O)Nc1cc(-c2ccc(O)cc2)sc1C(=O)O
InChIKey: JDOWYYQNSFKVPH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 307.28, ALogP 1.84, HBA 5, HBD 4, PSA 123.93, QED 0.64
Compound (SMILES): COC(=O)C1Cc2ccccc2C1NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: VAOHFAMLPUSOPR-ZUSAXJBRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.
Measurement: IC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 586.73, ALogP 4.94, HBA 6, HBD 3, PSA 113.96, QED 0.27
Compound (SMILES): CC(=O)NCC1=C(c2ccccc2)Oc2ccccc2O1
InChIKey: PCAROWLBTADWQM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 281.31, ALogP 2.96, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): C[C@H](NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1CCc2ccccc2C1)c1ccccc1
InChIKey: MUTNKBJTTJGMMF-QBQHLJAFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards tachykinin receptor 1 in human IM9 cells.
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 495.62, ALogP 5.63, HBA 3, HBD 3, PSA 83.22, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: VRVVBGSOZKAWJG-ACRUOGEOSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: In vitro Enzyme Inhibitory activity measured against Thrombin
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 516.64, ALogP 1.24, HBA 6, HBD 4, PSA 169.21, QED 0.15
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)[C@H]12
InChIKey: PQHKAXDDVJIWJW-ZQEOTTOMSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 479.99, ALogP 1.88, HBA 5, HBD 0, PSA 95.07, QED 0.61
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)[C@H]12
InChIKey: SWVJBPJNKFQAQG-UDTPNQRGSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 445.54, ALogP 1.22, HBA 5, HBD 0, PSA 95.07, QED 0.65
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XLYQOKWAPHMGLO-XVRZORJCSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Ability of peptide to inhibit binding of 10 pM [125I]gastrin releasing peptide to S-3T3 cell membrane.
Measurement: IC50 = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 1081.29
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@@H]1O)OC1CCOC1
InChIKey: PKJPLBXKJRGYRL-QZMBHSJXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.
Measurement: IC50 = 0.06026 nM (pChEMBL 10.220000267028809)
Descriptors: MW 558.68, ALogP 3.5, HBA 6, HBD 4, PSA 117.12, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)/C=C(/Cc1ccccc1)C(=O)NC1c2ccccc2C[C@@H]1O
InChIKey: ZUUUDGWTNPADLJ-JPEPAEABSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.
Measurement: IC50 = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 542.68, ALogP 4.43, HBA 5, HBD 4, PSA 107.89, QED 0.3
Compound (SMILES): COc1ccc(-c2cc(NC(=O)C(=O)O)c(C(=O)O)s2)cc1
InChIKey: FBXLTJIJKDMQMB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 321.31, ALogP 2.15, HBA 5, HBD 3, PSA 112.93, QED 0.74
Compound (SMILES): c1ccc(-c2nnsc2-c2ccccc2)cc1
InChIKey: QVGVWLHVMVQIQI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 238.32, ALogP 3.87, HBA 3, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): C[C@H](NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1cccc(Cl)c1)c1ccccc1
InChIKey: STAJLHIUAJDIGV-HMILPKGGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards tachykinin receptor 1 in human IM9 cells.
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 490, ALogP 5.93, HBA 3, HBD 3, PSA 83.22, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C(O)[C@@H]1O
InChIKey: HKAQGSPFDKETKG-UUOLJAISSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 560.69, ALogP 4, HBA 6, HBD 5, PSA 128.12, QED 0.26
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)c1ccccc1)C(=O)c1nccs1
InChIKey: DRWKCOHPLMONFZ-DQEYMECFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 518.68, ALogP 4.15, HBA 6, HBD 2, PSA 105.39, QED 0.28
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)Cc3ccccc3)[C@H]12
InChIKey: VTPNOCAYGQBYMT-MVJPYGJCSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 459.57, ALogP 1.37, HBA 5, HBD 0, PSA 95.07, QED 0.62
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc4ccccc34)[C@H]12
InChIKey: SMTKKAQLSUXDPL-NGXQKHRBSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 495.6, ALogP 2.38, HBA 5, HBD 0, PSA 95.07, QED 0.61
Compound (SMILES): O=C(O)C(=O)Nc1cc(-c2ccc(OCc3ccccc3)cc2)sc1C(=O)O
InChIKey: VQJPSLCBDAZVPK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.41, ALogP 3.72, HBA 5, HBD 3, PSA 112.93, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1NCC[C@@H]2CCCC[C@@H]21
InChIKey: WCLPXKIYRNURPD-KFGODFMUSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: In vitro Enzyme Inhibitory activity measured against Thrombin
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 420.56, ALogP 0.09, HBA 5, HBD 5, PSA 140.41, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C1CCc2ccccc2C1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DBJOKKPCAUHNHB-JHRBEQQCSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: The ability of the peptide to inhibit the binding of 50 pM [125I]gastrin releasing peptide to intact S-3T3 cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1107.33
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCN1c2ccccc2Sc2ccccc21)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IJGKFNWVMNPSHQ-PWEMGPSHSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Ability of peptide to inhibit binding of 10 pM [125I]gastrin releasing peptide to S-3T3 cell membrane.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1202.46
Compound (SMILES): Cc1ccc(COC(=O)N[C@](C)(Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)c2ccccc2)cc1
InChIKey: BQLJONXRHVAQGB-KCWXNJEJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards tachykinin receptor 1 in human IM9 cells.
Measurement: IC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 469.59, ALogP 5.58, HBA 3, HBD 3, PSA 83.22, QED 0.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)Cc1ccc(C(F)(F)F)cc1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BLVRWQCNRMXNHX-XUSCDXEWSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Ability of peptide to inhibit binding of 10 pM [125I]gastrin releasing peptide to S-3T3 cell membrane.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1135.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CC(C)(C)c1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GTMCUXOCPBEAHY-UZACSEKYSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: The ability of the peptide to inhibit the binding of 50 pM [125I]gastrin releasing peptide to intact S-3T3 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1109.35
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCC(O)C2
InChIKey: VUGHDZNNBFETOT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 285.28, ALogP 0.32, HBA 5, HBD 4, PSA 123.93, QED 0.58
Compound (SMILES): O=C1CCc2c(sc(NC(=O)C(=O)O)c2C(=O)O)C1
InChIKey: FSCFWZSWPCIYDY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 283.26, ALogP 0.53, HBA 5, HBD 3, PSA 120.77, QED 0.68
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)c1nccs1
InChIKey: XFFGOZQFPJOFKN-QYZOEREBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 463.65, ALogP 2.23, HBA 7, HBD 3, PSA 131.41, QED 0.34
Compound (SMILES): COc1ccc(CN2CC[C@@](C)(c3cccc(C(N)=O)c3)[C@@H](C)C2)cc1
InChIKey: HSNRGCAFLLPJJV-KSFYIVLOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human mu opioid receptor
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 352.48, ALogP 3.59, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): COc1ccc2occ(CCNS(C)(=O)=O)c2c1
InChIKey: ZZEZTHTWWQQWCQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 269.32, ALogP 1.53, HBA 4, HBD 1, PSA 68.54, QED 0.89
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)Nc3cccc4ccccc34)[C@H]12
InChIKey: CWALSWVAFKKYSV-YMPRXVIZSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 474.56, ALogP 3.22, HBA 4, HBD 1, PSA 90.03, QED 0.69
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(Cl)cc3)[C@H]12
InChIKey: CCILUKMNTFJNPQ-ZQEOTTOMSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 458.95, ALogP 2.72, HBA 4, HBD 1, PSA 90.03, QED 0.71
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(CCc1cccc3ccccc13)C2
InChIKey: CYLWRGCQOVTDSX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant Protein-tyrosine phosphatase 1B.
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 424.48, ALogP 3.22, HBA 5, HBD 3, PSA 106.94, QED 0.54
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(CCc1ccccc1)C2
InChIKey: ZIMJSFGMHLCHIV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 374.42, ALogP 2.07, HBA 5, HBD 3, PSA 106.94, QED 0.69
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: DXUPPLOLTMOGJN-ASSMSANRSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: The ability of the peptide to inhibit the binding of 50 pM [125I]gastrin releasing peptide to intact S-3T3 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1131.35
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)Nc3cccc(Cl)c3)[C@H]12
InChIKey: SVDUIWWJRSCMFG-ZQEOTTOMSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 458.95, ALogP 2.72, HBA 4, HBD 1, PSA 90.03, QED 0.71
Compound (SMILES): COc1ccc2oc(COC(=O)N[C@](C)(Cc3c[nH]c4ccccc34)C(=O)N[C@@H](C)c3ccccc3)cc2c1
InChIKey: YQBJODHLZSHBFJ-PKHCJMHPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards tachykinin receptor 1 in human IM9 cells.
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 525.61, ALogP 6.03, HBA 5, HBD 3, PSA 105.59, QED 0.22
Compound (SMILES): CC(C)NC(=O)c1ccc(NCc2cncn2Cc2ccc(C#N)cc2)cc1-c1ccccc1
InChIKey: CUAAFASTKMCRBA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of mammalian H-Ras processing in NIH 3T3 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.56, ALogP 5.22, HBA 5, HBD 2, PSA 82.74, QED 0.39
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(CCCc1ccccc1)C2
InChIKey: VKIFVVUQAKQNLJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant Protein-tyrosine phosphatase 1B.
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 388.45, ALogP 2.46, HBA 5, HBD 3, PSA 106.94, QED 0.66
Compound (SMILES): COC(=O)NCCc1cccc2ccc(OC)cc12
InChIKey: RBGADFAJEJETNF-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 259.31, ALogP 2.75, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(CCc1ccccn1)C2
InChIKey: JXCZSJKERWAWPK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant Protein-tyrosine phosphatase 1B.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 375.41, ALogP 1.47, HBA 6, HBD 3, PSA 119.83, QED 0.68
Compound (SMILES): CC(C)Oc1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)cc1
InChIKey: GBHJBOUYQXDQJT-IRNNPGBSSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 482.58, ALogP 2.85, HBA 5, HBD 1, PSA 99.26, QED 0.65
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C1C[C@@H]1c1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PRYZTLPJFLNJDS-MKJRTOFZSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: The ability of the peptide to inhibit the binding of 50 pM [125I]gastrin releasing peptide to intact S-3T3 cells
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 1093.3
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NCc2cn(Cc3ccc(-c4ccccc4)cc3)cn2)cc1-c1ccccc1)C(=O)O
InChIKey: ADQZTKWUARPOTO-XIFFEERXSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of mammalian H-Ras processing in NIH 3T3 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 590.75, ALogP 6.81, HBA 6, HBD 3, PSA 96.25, QED 0.14
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(Cc1ccc3ccccc3n1)C2
InChIKey: FUHPMJQTZWSODU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 411.44, ALogP 2.58, HBA 6, HBD 3, PSA 119.83, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)NC1c2ccccc2C[C@@H]1O
InChIKey: LUXWCCSCNDRTSF-PWSDHMJJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.
Measurement: IC50 = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 634.64, ALogP 5.2, HBA 5, HBD 4, PSA 107.89, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)NC1c2ccccc2C[C@@H]1O
InChIKey: KUSKLLYLEMXVPL-FYHRMECFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 440.54, ALogP 2.65, HBA 5, HBD 4, PSA 107.89, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1ccc(O)cc1O
InChIKey: AQASVHPTJNWRJB-FPYGCLRLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as hydrogen peroxide production
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 274.7, ALogP 3.65, HBA 3, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): CCC(=O)c1cc(CCNC(C)=O)c2cc(OC)ccc2c1
InChIKey: WMHXHIDJVRTFDK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 299.37, ALogP 3.12, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): COc1ccc(COC(=O)N[C@](C)(Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)c2ccccc2)cc1OC
InChIKey: SCGIBCYMCCJYLO-WENCNXQZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards tachykinin receptor 1 in human IM9 cells.
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 515.61, ALogP 5.29, HBA 5, HBD 3, PSA 101.68, QED 0.27
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@H](C)NC(=O)[C@H]3CNC[C@@H]3c3ccccc3)c2=O)cc1
InChIKey: UCRUJXVEFBEWBN-WSZKRTDOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration required to inhibit binding of [125I]-NDP-alpha-MSH from membranes prepared from CHO cells expressing human melanocortin subtype-4-receptor (MC4R)
Measurement: IC50 = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 589.16, ALogP 5.49, HBA 7, HBD 2, PSA 85.25, QED 0.25
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(CCc1ccncc1)C2
InChIKey: WFLNXQZSNQACIO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant Protein-tyrosine phosphatase 1B.
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 375.41, ALogP 1.47, HBA 6, HBD 3, PSA 119.83, QED 0.68
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(CCc1ccsc1)C2
InChIKey: CBTPRKSTOHLZKW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant Protein-tyrosine phosphatase 1B.
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 380.45, ALogP 2.13, HBA 6, HBD 3, PSA 106.94, QED 0.69
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3ccc(OC(F)(F)F)cc3s2)cc1
InChIKey: LHNABCPKSWARHX-XVYJZYCRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 615.68, ALogP 5.97, HBA 6, HBD 1, PSA 95.08, QED 0.38
Compound (SMILES): CCOC(=O)c1ccc2nc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(C(C)C)cc3)sc2c1
InChIKey: JJABEABTDZJVIG-DKGXBISFSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 603.75, ALogP 5.25, HBA 7, HBD 1, PSA 112.15, QED 0.39
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIKey: GLQOZKCGEADOJJ-XVYJZYCRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 576.68, ALogP 4.98, HBA 7, HBD 1, PSA 128.99, QED 0.34
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(CCc1ccccc1OCc1ccccc1)C2
InChIKey: HFHGNAQLYYZODG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant Protein-tyrosine phosphatase 1B.
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 480.54, ALogP 3.65, HBA 6, HBD 3, PSA 116.17, QED 0.42
Compound (SMILES): C[C@H]1CN(Cc2ccc(N(C)C)cc2)CC[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: TXUBXEVHUHDDRV-GAJHUEQPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human mu opioid receptor
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 365.52, ALogP 3.65, HBA 3, HBD 1, PSA 49.57, QED 0.88
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(Cc1ccncc1)C2
InChIKey: XUGANLGVQLASCQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 361.38, ALogP 1.42, HBA 6, HBD 3, PSA 119.83, QED 0.7
Compound (SMILES): C[C@H](NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccc(F)c(F)c1)c1ccccc1
InChIKey: AEZMPDNQDQJWHG-XDBZFTIUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards tachykinin receptor 1 in human IM9 cells.
Measurement: IC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 491.54, ALogP 5.55, HBA 3, HBD 3, PSA 83.22, QED 0.3
Compound (SMILES): COc1ccccc1C(CNC(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C2CCCCC2)CC1
InChIKey: NJFJLIABUZMOAH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 571.61, ALogP 6.08, HBA 4, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): CN(CC(c1ccc2c(c1)OCO2)N1CCC(N2CCCCC2)CC1)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XYBXCIWXRFPEBP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 599.62, ALogP 6.15, HBA 5, HBD 0, PSA 45.25, QED 0.36
Compound (SMILES): Nc1nc(N)c2c(OCc3ccccc3)cccc2n1
InChIKey: NHYQPQNHEXBWBH-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS assessed as increase in SMN2 promoter activity
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 266.3, ALogP 2.37, HBA 5, HBD 2, PSA 87.05, QED 0.76