lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1cccc(C[C@H](NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)C(=O)c2nccs2)c1
InChIKey: DRGOEFPGRMUIEL-HJOGWXRNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 572.69, ALogP 2.17, HBA 7, HBD 3, PSA 149.55, QED 0.19
Compound (SMILES): CCCN(CCC)C1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIKey: JVSIKYVCSMXDOZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 in homogenated rat brain tissue, using by ([3H]N00437) as radioligand
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.44, ALogP 3.89, HBA 4, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): O=c1ncn2nc(Sc3ccc(F)cc3Cl)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: NAKJVILZJGYGJO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced IL1beta production after 16 to 18 hrs by ELISA
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 452.73, ALogP 6.01, HBA 5, HBD 0, PSA 47.26, QED 0.38
Compound (SMILES): Oc1nc2ccccc2c(O)c1-c1ccccc1
InChIKey: WNISVGSZMGXKHE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]-MK-801 binding to a N-methyl-D-aspartic acid(NMDA) receptor in glycine-sensitive rat cortical membranes.
Measurement: IC50 = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 237.26, ALogP 3.31, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): COc1cc2c(cc1Br)CCN(C/C=C/c1ccc(N(C)C)cc1)CC2c1ccccc1
InChIKey: QFAQRVOFZAGAIX-BQYQJAHWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for Dopamine receptor D2 binding measured by sulpiride 23390 to rat striatal membrane
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 491.47, ALogP 6.23, HBA 3, HBD 0, PSA 15.71, QED 0.41
Compound (SMILES): N=C(N)N1CCCC(C[C@@H](NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)C(=O)c2nccs2)C1
InChIKey: MBTNEZJRUOUOHC-GLCCWIKHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 579.73, ALogP 1.64, HBA 7, HBD 3, PSA 152.79, QED 0.23
Compound (SMILES): C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1
InChIKey: HMVKGJOHYRCQRV-XNTDXEJSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 271.28, ALogP 3.14, HBA 5, HBD 2, PSA 87.76, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(N)=O)C(c1ccccc1)c1ccccc1)[C@@H](C)O)C(C)C
InChIKey: VERGKLFADWMPPI-KZWPSOAPSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1991.34
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: MNCULJIHDZWGTF-JEDCGELUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1917.26
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CN[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)Cc1ccc(O)cc1
InChIKey: VPKFYUJSVUQOFN-VOCUQTSTSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1917.26
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2
InChIKey: DXESFJJJWBHLJX-NCMRHJMASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against mu receptor using [3H]DAMGO in homogenate of rat brain cerebellum
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 217.31, ALogP 2.2, HBA 2, HBD 2, PSA 32.26, QED 0.7
Compound (SMILES): C(#Cc1ccc2[nH]ncc2c1)CN1CCC(Cc2ccccc2)CC1
InChIKey: KIDRVLWOPFGWLW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L-M(TK-) cell membrane coexpressing GluN1a assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 329.45, ALogP 3.87, HBA 2, HBD 1, PSA 31.92, QED 0.74
Compound (SMILES): CCN(CC)c1cccc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: DSLWSMXWNQDICW-NDEPHWFRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibitory concentration against radioligand [3 H]L-364,718 binding to gastrin/Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 540.67, ALogP 4.87, HBA 6, HBD 2, PSA 107, QED 0.42
Compound (SMILES): CCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: QFTVLWSOZNQXAE-SVPGJFCKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against mu receptor using [3H]DAMGO in homogenate of rat brain cerebellum
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 315.5, ALogP 4.89, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): O=c1ncn2nc(Sc3ccccc3)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: HVIHYFPILKEGDC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced IL1beta production after 16 to 18 hrs by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 400.29, ALogP 5.21, HBA 5, HBD 0, PSA 47.26, QED 0.47
Compound (SMILES): C(#Cc1ccc2[nH]nnc2c1)CN1CCC(Cc2ccccc2)CC1
InChIKey: AEWQMIPGNFXAOS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2AB NMDA expressed in Xenopus oocytes
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 330.44, ALogP 3.26, HBA 3, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): C(#Cc1ccc2[nH]ccc2c1)CN1CCC(Cc2ccccc2)CC1
InChIKey: BNDIBKWJLYSUCC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2AB NMDA expressed in Xenopus oocytes
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 328.46, ALogP 4.47, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): Oc1ccc(-c2c(O)nc3cc(Cl)cc(Cl)c3c2O)cc1
InChIKey: CBQHDIDBKFOQCM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was evaluated for in vitro inhibition of spinal cord at NMDA receptor.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 322.15, ALogP 4.33, HBA 4, HBD 3, PSA 73.58, QED 0.62
Compound (SMILES): CN(C)c1ccc(/C=C/CN2CCc3cc(Br)c(O)cc3C(c3ccccc3)C2)cc1
InChIKey: QYRKSUHOUAAAQR-VOTSOKGWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for Dopamine receptor D2 binding measured by sulpiride 23390 to rat striatal membrane
Measurement: Ki = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 477.45, ALogP 5.92, HBA 3, HBD 1, PSA 26.71, QED 0.49
Compound (SMILES): O=C(O)COc1cc(Cc2cc(OCc3ccccc3)c(Cc3cc(OCc4ccccc4)c(Cc4cc(OCc5ccccc5)c(Cc5cc(O)ccc5OCC(=O)O)cc4OCC(=O)O)cc3OCC(=O)O)cc2OCC(=O)O)c(OCc2ccccc2)cc1CO
InChIKey: OISXGAIRGJIAOA-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of cathepsin G at pH 7.5 in HEPES buffer containing 200 mM NaCl with substrate Suc-Ala-Ala-Pro-Phe-pNA.
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 1279.31
Compound (SMILES): CCCCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: IHGFBAKIGVPJDC-APBNVXTGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against mu receptor using [3H]DAMGO in homogenate of rat brain cerebellum
Measurement: Ki = 1379 nM (pChEMBL 5.860000133514404)
Descriptors: MW 343.56, ALogP 5.67, HBA 2, HBD 1, PSA 23.47, QED 0.61
Compound (SMILES): C(#Cc1ccc2[nH]ncc2c1)CCN1CCC(Cc2ccccc2)CC1
InChIKey: JTHIYPHEWHYVLG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2AB NMDA expressed in Xenopus oocytes
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 343.47, ALogP 4.26, HBA 2, HBD 1, PSA 31.92, QED 0.72
Compound (SMILES): C(#Cc1ccc2cc[nH]c2c1)CCN1CCC(Cc2ccccc2)CC1
InChIKey: BMYDNQTXJRAKSD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2AB N-methyl-D-aspartate (NMDA) expressed in Xenopus oocytes
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 342.49, ALogP 4.86, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: NDQIPMDOGHILHE-UXUJTPOBSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1931.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O
InChIKey: HLCAOWYKHUMMEE-MRHBQENESA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 4224.71
Compound (SMILES): CN(C)CCCCN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: JMLZYVMMUDKHMM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1 from rat striatal membranes using [3H]-SCH- 23390 as radioligand.
Measurement: Ki = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 372.94, ALogP 4.38, HBA 3, HBD 1, PSA 26.71, QED 0.76
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(C3=CCN(C(=O)NC4CCCCC4)CC3)cc12
InChIKey: IXJQWYCBIZZUNH-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 420.6, ALogP 4.94, HBA 2, HBD 2, PSA 51.37, QED 0.74
Compound (SMILES): Cc1cc(Cl)ccc1Sc1ccc2c(-c3c(Cl)cccc3Cl)c(=O)ncn2n1
InChIKey: RASGAWVMUIIYGF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced IL1beta production after 16 to 18 hrs by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 448.76, ALogP 6.18, HBA 5, HBD 0, PSA 47.26, QED 0.38
Compound (SMILES): O=c1ncn2nc(Sc3cccc(Cl)c3)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: PDLOZSUJEHDJCF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced IL1beta production after 16 to 18 hrs by ELISA
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 434.74, ALogP 5.87, HBA 5, HBD 0, PSA 47.26, QED 0.4
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(C3=CCN(C(=O)Nc4ccccc4)CC3)cc12
InChIKey: TZKXEOWIBWUSOC-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 414.55, ALogP 5.13, HBA 2, HBD 2, PSA 51.37, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)N2CC=C(c3ccc4[nH]cc(C[C@H]5CCCN5C)c4c3)CC2)cc1
InChIKey: HLVNEWORWPHIMZ-XMMPIXPASA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 428.58, ALogP 5.43, HBA 2, HBD 2, PSA 51.37, QED 0.58
Compound (SMILES): CCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: QFTVLWSOZNQXAE-GSZILNDISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against mu receptor using [3H]DAMGO in homogenate of rat brain cerebellum
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 315.5, ALogP 4.89, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): O=c1ncn2nc(Sc3ccc(F)c(Cl)c3)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: WCLWBZMXDKHZAL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced IL1beta production after 16 to 18 hrs by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 452.73, ALogP 6.01, HBA 5, HBD 0, PSA 47.26, QED 0.38
Compound (SMILES): CC(C)=Cc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(F)cc1
InChIKey: GVBJJKSOKACDSI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity against human glucagon receptor was determined
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 341.47, ALogP 6.05, HBA 2, HBD 1, PSA 33.12, QED 0.72
Compound (SMILES): CCc1c(C(C)C)nc(C(C)C)c(C(C)O)c1-c1ccc(F)cc1O
InChIKey: HMAMWDQIZIGXCH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity of second diastereomer (D2) against human glucagon receptor was determined
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 345.46, ALogP 5.46, HBA 3, HBD 2, PSA 53.35, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC=C(c3ccc4[nH]cc(C[C@H]5CCCN5C)c4c3)CC2)cc1
InChIKey: DCJJVODWUIJFPH-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 465.62, ALogP 4.29, HBA 4, HBD 1, PSA 65.64, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccsc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: IFVFNTSUQVFIPC-ORNBHVQKSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 1921.27
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: XGTHDVUIUKKLMY-JEDCGELUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1917.26
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c3ccccc3nc-2c1O)C(=O)C(F)(F)F
InChIKey: WCZJFJWJKABMHI-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine chymotrypsin
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 469.46, ALogP 4.79, HBA 5, HBD 2, PSA 84.22, QED 0.43
Compound (SMILES): Cc1ccc(-c2c(O)nc3cc(Cl)cc(Cl)c3c2O)cc1
InChIKey: DZTJUPACBLYKGU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]-MK-801 binding to a N-methyl-D-aspartic acid(NMDA) receptor in glycine-sensitive rat cortical membranes.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 320.18, ALogP 4.93, HBA 3, HBD 2, PSA 53.35, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: LWJYJKSLQABRDO-MFSQMSBFSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 = 3.17 nM (pChEMBL 8.5)
Descriptors: MW 2077.35
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: GHZDTANYDBSHNU-IOZNDOSASA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 = 3.84 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1849.18
Compound (SMILES): O=C(O)Cc1ccc(C=C2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: UMCMCIAWGQRQBJ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against Steroid 5-alpha-reductase type 2 of human benign prostatic hyperplasia (BPH) tissue
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 425.53, ALogP 5.15, HBA 2, HBD 1, PSA 57.61, QED 0.59
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCO[C@@H]12)OCc1ccccc1
InChIKey: VYRSXJDNPISAMG-UEXGIBASSA-N
Target: Procathepsin L (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07154
Assay: In vitro Inhibitory activity against Cathepsin L cysteine protease by using Cbz-Phe-Arg-AMC
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 409.44, ALogP 1.21, HBA 5, HBD 2, PSA 96.97, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: XYGISTKWICJNMB-PCIBKGKQSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1954.28
Compound (SMILES): CCCCCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: XPPRDCVATUTJON-LVYUKURTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain, using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 287.45, ALogP 4.11, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CCCCCCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: ZGKAPJYBJLXXMX-CSKFVBRQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against mu receptor using [3H]DAMGO in homogenate of rat brain cerebellum
Measurement: Ki = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 301.47, ALogP 4.5, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@@H]12)OCc1ccccc1
InChIKey: PACZTXUZEYVPIY-UEXGIBASSA-N
Target: Procathepsin L (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07154
Assay: Inhibition of Cbz-Phe-Arg-AMC binding to Cathepsin L cysteine protease
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 457.51, ALogP 0.61, HBA 6, HBD 2, PSA 121.88, QED 0.59
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCCS(=O)(=O)[C@@H]12)OCc1ccccc1
InChIKey: VNPYOKYKSQYFRB-JQVVWYNYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07154
Assay: Inhibition of Cbz-Phe-Arg-AMC binding to Cathepsin L cysteine protease
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 471.54, ALogP 1, HBA 6, HBD 2, PSA 121.88, QED 0.58
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@@H]12)OCc1ccccc1
InChIKey: TWOOZSOQPIWDLA-UEXGIBASSA-N
Target: Procathepsin L (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07154
Assay: Inhibition of Cbz-Phe-Arg-AMC binding to Cathepsin L cysteine protease
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 463.56, ALogP 1.33, HBA 6, HBD 2, PSA 121.88, QED 0.59
Compound (SMILES): CCCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: KRRIOBULVTVQLP-UCLFCPHBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against mu receptor using [3H]DAMGO in homogenate of rat brain cerebellum
Measurement: Ki = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 329.53, ALogP 5.28, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): CCCCCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: DDQBFKNOKOZBQK-IUFWLTQMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against mu receptor using [3H]DAMGO in homogenate of rat brain cerebellum
Measurement: Ki = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 357.58, ALogP 6.06, HBA 2, HBD 1, PSA 23.47, QED 0.54
Compound (SMILES): Cc1ccc(Sc2ccc3c(-c4c(Cl)cccc4Cl)c(=O)ncn3n2)cc1
InChIKey: MXXBYPWGYJAZAS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced IL1beta production after 16 to 18 hrs by ELISA
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 414.32, ALogP 5.52, HBA 5, HBD 0, PSA 47.26, QED 0.44
Compound (SMILES): O=c1ncn2nc(Sc3ccc(F)cc3)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: XESVXURLFDSJCA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced IL1beta production after 16 to 18 hrs by ELISA
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 418.28, ALogP 5.35, HBA 5, HBD 0, PSA 47.26, QED 0.45
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O)O)N1Cc1ccccc1
InChIKey: QTZRBAHJKMPGBS-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: In vitro inhibitory activity against human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 469.92, ALogP 4.59, HBA 5, HBD 2, PSA 104.14, QED 0.57
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2nnn(C)n2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIKey: BFKMYBHUMHOWJH-YVHASNINSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required to inhibit 50% of RT production in HIV-1/MN-infected MT-2 cells.
Measurement: ED50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 709.85, ALogP 2.34, HBA 12, HBD 5, PSA 201.93, QED 0.15
Compound (SMILES): CCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: ZMAYVLNGIHEQKO-HAIWGOBWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against mu receptor using [3H]DAMGO in homogenate of rat brain cerebellum
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 245.37, ALogP 2.94, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): C[C@@H]1C2Cc3ccc(O)cc3[C@]1(C)CCN2C
InChIKey: YGSVZRIZCHZUHB-GIFVDNBISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against mu receptor using [3H]DAMGO in homogenate of rat brain cerebellum
Measurement: Ki = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 231.34, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): O=C(N[C@@H](Cc1cccnc1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@@H]12)OCc1ccccc1
InChIKey: GYLFZOHLIXAVRJ-QKLQHJQFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07154
Assay: Inhibition of Cbz-Phe-Arg-AMC binding to Cathepsin L cysteine protease
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 458.5, ALogP 0, HBA 7, HBD 2, PSA 134.77, QED 0.56
Compound (SMILES): CCCCCc1c(C(C)C)nc(C(C)C)c(C(C)O)c1-c1ccc(F)cc1O
InChIKey: XCYKIBDRZZPFII-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity of second diastereomer (D2) against human glucagon receptor was determined
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 387.54, ALogP 6.63, HBA 3, HBD 2, PSA 53.35, QED 0.5
Compound (SMILES): CCCc1c(C(C)C)nc(C(C)C)c(C(C)O)c1-c1ccccc1O
InChIKey: JSJLLHPAMPKWIX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity of second diastereomer (D2) against human glucagon receptor was determined
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 341.5, ALogP 5.71, HBA 3, HBD 2, PSA 53.35, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: KJDWMBHDEAHCPN-OZWQXSJXSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 = 7.08 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1965.3
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(C3=CCN(/C(S)=N/c4ccccc4)CC3)cc12
InChIKey: KIZFBOUMJTUKDH-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 430.62, ALogP 5.51, HBA 2, HBD 2, PSA 34.63, QED 0.33
Compound (SMILES): O=C(O)c1ccc(C=C2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: KRQMUBFFTJVZGO-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31214
Assay: Inhibition of Steroid 5-alpha-reductase type 2 of rat ventral prostate (RVP)
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 425.53, ALogP 5.61, HBA 2, HBD 1, PSA 57.61, QED 0.56
Compound (SMILES): C[C@@H]1C2Cc3ccc(O)cc3[C@]1(C)CCN2
InChIKey: DXESFJJJWBHLJX-STGJRIPSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against mu receptor using [3H]DAMGO in homogenate of rat brain cerebellum
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 217.31, ALogP 2.2, HBA 2, HBD 2, PSA 32.26, QED 0.7
Compound (SMILES): N#Cc1ccc(CCOC(=O)NC2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: GALCSZPFCCZIBC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 517.62, ALogP 6.18, HBA 4, HBD 1, PSA 65.36, QED 0.35
Compound (SMILES): CCN1C(C)=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C1C(=O)O
InChIKey: OIDMNXKQVHXWLV-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 407.85, ALogP 3.41, HBA 5, HBD 2, PSA 104.14, QED 0.7
Compound (SMILES): CCNC(=O)C1=C(C)N(CC)C(C(=O)O)=C(C(=O)O)C1c1ccccc1Cl
InChIKey: LXKAQMWETQWIPQ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: In vitro inhibitory activity against human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 392.84, ALogP 2.59, HBA 4, HBD 3, PSA 106.94, QED 0.69
Compound (SMILES): O=c1ncn2nc(Sc3ccc(Cl)c(Cl)c3)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: TXFGEKSPLVPFLN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced IL1beta production after 16 to 18 hrs by ELISA
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 469.18, ALogP 6.52, HBA 5, HBD 0, PSA 47.26, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCO[C@H]12
InChIKey: OEGLOMHKABJFTM-JJRVBVJISA-N
Target: Procathepsin L (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07154
Assay: In vitro Inhibitory activity against Cathepsin L cysteine protease by using Cbz-Phe-Arg-AMC
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 361.4, ALogP 0.62, HBA 5, HBD 2, PSA 96.97, QED 0.72
Compound (SMILES): Cc1cccc(Sc2ccc3c(-c4c(Cl)cccc4Cl)c(=O)ncn3n2)c1
InChIKey: QIWQVAGOJGFUOL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced IL1beta production after 16 to 18 hrs by ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 414.32, ALogP 5.52, HBA 5, HBD 0, PSA 47.26, QED 0.44
Compound (SMILES): Cc1ccc(Sc2ccc3c(-c4c(Cl)cccc4Cl)c(=O)ncn3n2)cc1C
InChIKey: JIJACGLQHSXJHS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced IL1beta production after 16 to 18 hrs by ELISA
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 428.34, ALogP 5.83, HBA 5, HBD 0, PSA 47.26, QED 0.41
Compound (SMILES): CCCc1c(C(C)C)nc(C(C)C)c(C(C)O)c1-c1ccc(F)cc1O
InChIKey: WPUCRISSEKWRQP-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity of second diastereomer (D2) against human glucagon receptor was determined
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 359.49, ALogP 5.85, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): S=C(NCCc1cccs1)Nc1ccc(Br)cn1
InChIKey: GAIBJCKASOWHGH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 variant with Y181C plus K103N mutations in RT (reverse transcriptase)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 342.29, ALogP 3.43, HBA 3, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): Cc1cc(OCCc2ccc(C(=N)N)c(O)c2)cc(OS(=O)(=O)c2cccc(C)c2)c1
InChIKey: HRUTVAIEKKWJGU-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine Trypsin
Measurement: Ki = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 440.52, ALogP 3.68, HBA 6, HBD 3, PSA 122.7, QED 0.28
Compound (SMILES): CC1(C)O[C@H](COP(=O)(O)O)[C@H](C(=O)NO)O1
InChIKey: DVFAQEVWJBLFDS-RFZPGFLSSA-N
Target: 6-phosphogluconate dehydrogenase, decarboxylating, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: P31072
Assay: Inhibition of Trypanosoma brucei 6-phosphogluconate dehydrogenase
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 271.16, ALogP -0.88, HBA 6, HBD 4, PSA 134.55, QED 0.29
Compound (SMILES): NC(=O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIKey: NMPLXCYYTOIGAX-PWNYCUMCSA-N
Target: Arabinose 5-phosphate isomerase KdsD (SINGLE PROTEIN), Francisella tularensis subsp. tularensis (strain SCHU S4 / Schu 4)
UniProt: Q5NGP7
Assay: Inhibition of Francisella tularensis N-terminal hexahistidine-tagged arabinose phosphate isomerase expressed in Escherichia coli BL21(DE3) after 3 hrs
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 215.1, ALogP -2.7, HBA 5, HBD 5, PSA 150.31, QED 0.31
Compound (SMILES): COc1cc2c(cc1Cl)CCN(C/C=C/c1ccc(N(C)C)cc1)CC2c1ccccc1
InChIKey: UIOPJHSPYPVYDX-BQYQJAHWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for Dopamine receptor D2 binding measured by sulpiride 23390 to rat striatal membrane
Measurement: Ki = 1715 nM (pChEMBL 5.769999980926514)
Descriptors: MW 447.02, ALogP 6.12, HBA 3, HBD 0, PSA 15.71, QED 0.45
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(C3=CCN(/C(S)=N/C4CCCCC4)CC3)cc12
InChIKey: LREJXAOHTJMTLI-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 436.67, ALogP 5.51, HBA 2, HBD 2, PSA 34.63, QED 0.38
Compound (SMILES): Cc1ccc(/N=C(\S)N2CC=C(c3ccc4[nH]cc(C[C@H]5CCCN5C)c4c3)CC2)cc1
InChIKey: VVZVJSXSPXMKIK-XMMPIXPASA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 444.65, ALogP 5.82, HBA 2, HBD 2, PSA 34.63, QED 0.3
Compound (SMILES): COc1ccc(NC(=S)N2CC=C(c3ccc4[nH]cc(C[C@H]5CCCN5C)c4c3)CC2)cc1
InChIKey: FLCZAHSXGLZDRB-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 460.65, ALogP 5.3, HBA 3, HBD 2, PSA 43.53, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)C(c1ccccc1)c1ccccc1
InChIKey: OERPHXBKMGETKR-KZWPSOAPSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1991.34
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCO[C@H]12)OCc1ccccc1
InChIKey: VYRSXJDNPISAMG-WAOWUJCRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07154
Assay: In vitro Inhibitory activity against Cathepsin L cysteine protease by using Cbz-Phe-Arg-AMC
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 409.44, ALogP 1.21, HBA 5, HBD 2, PSA 96.97, QED 0.67
Compound (SMILES): S=C(NCCc1c[nH]c2ccccc12)Nc1ccc(Br)cn1
InChIKey: GYXKZCBDZOVHQK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 375.3, ALogP 3.85, HBA 2, HBD 3, PSA 52.74, QED 0.61
Compound (SMILES): CCCCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: GIRAXIKYUCVHAU-IBAPBDAKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against mu receptor using [3H]DAMGO in homogenate of rat brain cerebellum
Measurement: Ki = 2876 nM (pChEMBL 5.539999961853027)
Descriptors: MW 273.42, ALogP 3.72, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CCCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: ZEAPGLAZVMAAGJ-SCWIMFDPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against mu receptor using [3H]DAMGO in homogenate of rat brain cerebellum
Measurement: Ki = 5218 nM (pChEMBL 5.28000020980835)
Descriptors: MW 259.39, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=C(NO)[C@H](O)[C@H](O)COP(=O)(O)O
InChIKey: JJQQOJRGUHNREK-PWNYCUMCSA-N
Target: 6-phosphogluconate dehydrogenase, decarboxylating (SINGLE PROTEIN), Homo sapiens
UniProt: P52209
Assay: Inhibition constant against 6-phosphogluconate dehydrogenase of sheep liver
Measurement: Ki = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 231.1, ALogP -2.68, HBA 6, HBD 6, PSA 156.55, QED 0.17
Compound (SMILES): CC(=O)c1sc2nc(-c3cccs3)ccc2c1N
InChIKey: MMKINTDODOUCGX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.37, ALogP 3.81, HBA 5, HBD 1, PSA 55.98, QED 0.72
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: YGZNABCWVGUOOF-IETSUNRESA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1991.34
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CN[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: YCQSOBVMPTYRFR-MLVIUDRXSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 1917.26
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCO[C@H]12
InChIKey: PXXXOWPOTDGNEB-JVLSTEMRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07154
Assay: In vitro Inhibitory activity against Cathepsin L cysteine protease by using Cbz-Phe-Arg-AMC
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 333.34, ALogP -0.02, HBA 5, HBD 2, PSA 96.97, QED 0.74
Compound (SMILES): O=C(N[C@H](C(=O)N[C@@H]1C(=O)N2CCO[C@H]12)c1ccccc1)OCc1ccccc1
InChIKey: BBJVIAIAOLNUIM-SQGPQFPESA-N
Target: Procathepsin L (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07154
Assay: In vitro Inhibitory activity against Cathepsin L cysteine protease by using Cbz-Phe-Arg-AMC
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 395.42, ALogP 1.34, HBA 5, HBD 2, PSA 96.97, QED 0.72
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: WYPTUECNEYTOCW-BPAFYMQRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 1990.31
Compound (SMILES): O=C(O)COc1cc(Cc2cc(OCc3ccccc3)c(Cc3cc(OCc4ccccc4)c(Cc4cc(OCc5ccccc5)c(Cc5cc(OCc6ccccc6)c(Cc6cc(O)ccc6OCC(=O)O)cc5OCC(=O)O)cc4OCC(=O)O)cc3OCC(=O)O)cc2OCC(=O)O)c(OCc2ccccc2)cc1CO
InChIKey: MODVMEKJPRXTGW-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of cathepsin G at pH 7.5 in HEPES buffer containing 200 mM NaCl with substrate Suc-Ala-Ala-Pro-Phe-pNA.
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 1549.59
Compound (SMILES): C=CCOC(=O)N[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)C(=O)NCCCCOc1cccc(O)c1C(=O)OC
InChIKey: JTJBRKLISQICDU-DEOSSOPVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determined
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 677.66, ALogP 3.43, HBA 10, HBD 5, PSA 218.1, QED 0.06
Compound (SMILES): CN(C)c1ccc(/C=C/CN2CCc3cc(Cl)c(O)cc3C(c3ccccc3)C2)cc1
InChIKey: WNLBCBQNLPTEAJ-VOTSOKGWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for Dopamine receptor D2 binding measured by sulpiride 23390 to rat striatal membrane
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 433, ALogP 5.82, HBA 3, HBD 1, PSA 26.71, QED 0.55
Compound (SMILES): COc1ccc(OCC(=O)O)c(Cc2cc(OCCCc3ccccc3)c(Cc3cc(OCC(=O)O)c(Cc4cc(OCCCc5ccccc5)c(Cc5cc(OCC(=O)O)c(Cc6cc(OCCCc7ccccc7)c(C)cc6OC)cc5OC)cc4OC)cc3OC)cc2OC)c1
InChIKey: HVYCONZXZKVFSO-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of cathepsin G at pH 7.5 in HEPES buffer containing 200 mM NaCl with substrate Suc-Ala-Ala-Pro-Phe-pNA.
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 1347.56
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(C3=CCN(C(=O)NC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)CC3)cc12
InChIKey: TZWYKEWIAGWHQI-RNOFISPHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 472.68, ALogP 5.57, HBA 2, HBD 2, PSA 51.37, QED 0.61
Compound (SMILES): CC(=O)O[C@H](COP(=O)(O)O)[C@@H](OC(C)=O)C(=O)NO
InChIKey: KQWSEXYWBMLBQI-RNFRBKRXSA-N
Target: 6-phosphogluconate dehydrogenase, decarboxylating (SINGLE PROTEIN), Homo sapiens
UniProt: P52209
Assay: Inhibition constant against 6-phosphogluconate dehydrogenase of sheep liver
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 315.17, ALogP -1.54, HBA 8, HBD 4, PSA 168.69, QED 0.19
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@H]12)OCc1ccccc1
InChIKey: PACZTXUZEYVPIY-WAOWUJCRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07154
Assay: Inhibition of Cbz-Phe-Arg-AMC binding to Cathepsin L cysteine protease
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 457.51, ALogP 0.61, HBA 6, HBD 2, PSA 121.88, QED 0.59
Compound (SMILES): O=C1COc2cc(C#CCCN3CCC(Cc4ccccc4)CC3)ccc2N1
InChIKey: NMTXQGIIEZHTFS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2AB NMDA expressed in Xenopus oocytes
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 374.48, ALogP 3.71, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)N2CC=C(c3ccc4[nH]cc(C[C@H]5CCCN5C)c4c3)CC2)cc1
InChIKey: ZCSYDBRBZWDFCJ-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 444.58, ALogP 5.13, HBA 3, HBD 2, PSA 60.6, QED 0.57
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(C3=CCN(C)CC3)cc12
InChIKey: RQTZMTMTBWAQAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 283.42, ALogP 2.99, HBA 2, HBD 1, PSA 22.27, QED 0.93
Compound (SMILES): Oc1nc2cc(C#CCN3CCC(O)(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: ALAHLCCSSRTDAZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2AB NMDA expressed in Xenopus oocytes
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 361.44, ALogP 2.69, HBA 4, HBD 3, PSA 72.38, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CN[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)CC(C)C
InChIKey: OBQCPJBOPGUQMP-VOCUQTSTSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1917.26
Compound (SMILES): COCCOCOc1cc(Cc2cc(OC)c(Cc3cc(OC)c(Cc4cc(OC)c(Cc5cc(OC)c(Cc6cc(OC)ccc6OCC(=O)O)cc5OCOCCOC)cc4OCC(=O)O)cc3OCOCCOC)cc2OCC(=O)O)c(OC)cc1C
InChIKey: KVVHFOADBLGNMS-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of cathepsin G at pH 7.5 in HEPES buffer containing 200 mM NaCl with substrate Suc-Ala-Ala-Pro-Phe-pNA.
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 1257.34