lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCc1ccc(C)cc1)[C@@H]1CCc2c(O)cccc2C1
InChIKey: OGGBZQYMCSUKHZ-HXUWFJFHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity against dopamine receptor D1 by using [3H]-SCH- 23390 as radioligand in caudate-putamen of monkey
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 323.48, ALogP 4.51, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: CKXMQSIWBKKXGT-SQJOKQRMSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of plasma fibrin clot formation by thrombin in vitro.
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 1548.6
Compound (SMILES): CC1(S(=O)(=O)O)CC(=O)c2ccccc2C1=O
InChIKey: WIXFIQKTHUVFDI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity measured against rat lens aldose reductase using 3-pyridinecarboxaldehyde as substrate
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 254.26, ALogP 1.1, HBA 4, HBD 1, PSA 88.51, QED 0.76
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(=O)(=O)NC2CCCCC2)C(c2ccccc2)c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: IZMBGQNSYLZRGQ-GEEUVROYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 630.82, ALogP 3.54, HBA 5, HBD 5, PSA 157.48, QED 0.15
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(=O)(=O)Cc2ccccc2)C(c2ccccc2)c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: IMAUHZJLGVJGLS-NHTOBFRPSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 623.78, ALogP 3.9, HBA 5, HBD 4, PSA 145.45, QED 0.14
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: GROTUJKQCVQVSB-LMIIKYDLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 548.67, ALogP 1.57, HBA 5, HBD 5, PSA 171.47, QED 0.19
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCC(=O)O)C(c2ccccc2)c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: AZOKEYHMZMZMMU-LHIMUUITSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 527.63, ALogP 2.45, HBA 5, HBD 5, PSA 148.61, QED 0.19
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Nc2ccccc2)C(c2ccccc2)c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: BEDRUHFCUYFKFI-GEEUVROYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 545.69, ALogP 4.89, HBA 4, HBD 4, PSA 111.31, QED 0.17
Compound (SMILES): COP(O)(O)(N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)C(c1ccccc1)c1ccccc1)OC.O=C(O)C(F)(F)F
InChIKey: DULDWWUXHPMFHX-JDAAGFJYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 0.044 nM (pChEMBL 10.359999656677246)
Descriptors: MW 595.64, ALogP 2.77, HBA 8, HBD 6, PSA 170.23, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(=O)(=O)O)C(c2ccccc2)c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: CRCOMZMJVFUATO-LMIIKYDLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 549.65, ALogP 2.17, HBA 5, HBD 5, PSA 165.68, QED 0.15
Compound (SMILES): COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)C(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: GBJAPONOZACOEH-ZFGDHOEWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 527.63, ALogP 3.13, HBA 5, HBD 4, PSA 137.61, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)C(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: FLKBOACLBIZTSJ-JDAAGFJYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 511.63, ALogP 2.91, HBA 4, HBD 4, PSA 128.38, QED 0.26
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: GXSRNYSAPHELST-LMIIKYDLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 469.59, ALogP 2.74, HBA 4, HBD 4, PSA 125.3, QED 0.3
Compound (SMILES): NC(N)=NCCCC(NCc1c[nH]c2ccccc12)C(=O)O
InChIKey: KCCJNGICTCRAKO-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 303.37, ALogP 0.76, HBA 3, HBD 5, PSA 129.52, QED 0.28
Compound (SMILES): NC(N)=NCCC[C@@H](NCc1ccc2ccccc2c1)C(=O)O
InChIKey: RSUFXRMHJHYYQG-OAHLLOKOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 314.39, ALogP 1.44, HBA 3, HBD 4, PSA 113.73, QED 0.33
Compound (SMILES): NC(N)=NCCC[C@H](NCc1ccc2ccccc2c1)C(=O)Nc1cccc2ccccc12
InChIKey: MOENHRSRNGVQFI-VWLOTQADSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 1 receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 439.56, ALogP 4.14, HBA 3, HBD 4, PSA 105.53, QED 0.18
Compound (SMILES): NC(N)=NCCC[C@H](NCc1ccc2ccccc2c1)C(=O)O
InChIKey: RSUFXRMHJHYYQG-HNNXBMFYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 1 receptor
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 314.39, ALogP 1.44, HBA 3, HBD 4, PSA 113.73, QED 0.33
Compound (SMILES): NC(N)=NCCC[C@H](NCc1ccc2ccccc2c1)C(=O)NCc1c[nH]c2ccccc12
InChIKey: PKLUWFADRRIBQE-DEOSSOPVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 1 receptor
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 442.57, ALogP 3.15, HBA 3, HBD 5, PSA 121.32, QED 0.15
Compound (SMILES): NC(N)=NCCCNC(=O)[C@@H]1C[C@H](O)CN1Cc1ccc2ccccc2c1
InChIKey: ZDCRJYQOCHAXAK-ROUUACIJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 1 receptor
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 369.47, ALogP 0.55, HBA 4, HBD 4, PSA 116.97, QED 0.32
Compound (SMILES): C=CCOC(=O)[C@H](CCCN=C(N)N)NCc1ccc2ccccc2c1
InChIKey: YBCMFFPCSDMOGV-SFHVURJKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 1 receptor
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 354.45, ALogP 2.08, HBA 4, HBD 3, PSA 102.73, QED 0.2
Compound (SMILES): NC(N)=NCCC[C@H](NCc1ccc2ccccc2c1)C(=O)Nc1ccc2ccccc2c1
InChIKey: LPIIJPUTCIWQJL-VWLOTQADSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 1 receptor
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 439.56, ALogP 4.14, HBA 3, HBD 4, PSA 105.53, QED 0.18
Compound (SMILES): C=CCOC(=O)[C@H](CCCN)NCc1ccc2ccccc2c1
InChIKey: IGIWRFMBBLZMTL-SFHVURJKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 1 receptor
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 312.41, ALogP 2.77, HBA 4, HBD 2, PSA 64.35, QED 0.55
Compound (SMILES): NC(N)=NCCC[C@@H](NCc1c[nH]c2ccccc12)C(=O)O
InChIKey: KCCJNGICTCRAKO-CYBMUJFWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 303.37, ALogP 0.76, HBA 3, HBD 5, PSA 129.52, QED 0.28
Compound (SMILES): COc1ccc(CN[C@H](CCCN=C(N)N)C(=O)O)c(Cl)c1OC
InChIKey: CXYVXCLOQCKJCH-SNVBAGLBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 358.83, ALogP 0.95, HBA 5, HBD 4, PSA 132.19, QED 0.28
Compound (SMILES): COc1ccc(CN[C@H](CCCN=C(N)N)C(=O)O)cc1OC
InChIKey: QHQBLLAISBIVRN-LLVKDONJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 324.38, ALogP 0.3, HBA 5, HBD 4, PSA 132.19, QED 0.28
Compound (SMILES): COc1ccc(CNC(CCCN=C(N)N)C(=O)O)cc1OC
InChIKey: QHQBLLAISBIVRN-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 324.38, ALogP 0.3, HBA 5, HBD 4, PSA 132.19, QED 0.28
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(CCN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIKey: ONZJLWKBZFXGMH-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity was determined against human thrombin
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 479.65, ALogP 3.63, HBA 4, HBD 2, PSA 92.5, QED 0.49
Compound (SMILES): CC(C)(C)NCC(O)c1ccc(O)c(N)c1
InChIKey: YQKKARBSKVWHQZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]dihydroalprenolol (DHA)
Measurement: Kd = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 224.3, ALogP 1.4, HBA 4, HBD 4, PSA 78.51, QED 0.46
Compound (SMILES): CC(C)(C)NCC(O)c1cc(Cl)c(O)c(Cl)c1
InChIKey: YCDVEEJCUBEZMD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]dihydroalprenolol (DHA)
Measurement: Kd = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 278.18, ALogP 3.12, HBA 3, HBD 3, PSA 52.49, QED 0.8
Compound (SMILES): CNc1cc(C(O)CNC(C)(C)C)ccc1O
InChIKey: JBXKKXNLGHSJEJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]dihydroalprenolol (DHA)
Measurement: Kd = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 238.33, ALogP 1.86, HBA 4, HBD 4, PSA 64.52, QED 0.6
Compound (SMILES): CC(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: JXUDZCJTCKCTQK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]dihydroalprenolol (DHA)
Measurement: Kd = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 263.17, ALogP 2.61, HBA 3, HBD 3, PSA 58.28, QED 0.73
Compound (SMILES): Cc1cc(C)cc(OCC(O)CNC(C)C)c1
InChIKey: ZEQHCHRGGOXXLH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]dihydroalprenolol (DHA)
Measurement: Kd = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 237.34, ALogP 2.04, HBA 3, HBD 2, PSA 41.49, QED 0.8
Compound (SMILES): CC(C)(C)NCC(O)c1ccc(O)c(O)c1
InChIKey: PHSMOUBHYUFTDM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]dihydroalprenolol (DHA)
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): CC(C)(C)NCC(O)c1ccccc1Cl
InChIKey: YREYLAVBNPACJM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 227.74, ALogP 2.76, HBA 2, HBD 2, PSA 32.26, QED 0.83
Compound (SMILES): CC(C)NCC(O)c1ccc(O)c(N)c1
InChIKey: FDKAXRPNTIXZOI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]dihydroalprenolol (DHA)
Measurement: Kd = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 210.28, ALogP 1.01, HBA 4, HBD 4, PSA 78.51, QED 0.44
Compound (SMILES): CCCc1ccccc1OCC(O)CNC(C)C
InChIKey: JVHCMYZFGCOCTD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]dihydroalprenolol (DHA)
Measurement: Kd = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 251.37, ALogP 2.38, HBA 3, HBD 2, PSA 41.49, QED 0.75
Compound (SMILES): N=C(NCc1ccccc1)Nc1csc2c(=O)[nH]c(=O)[nH]c12
InChIKey: WVQSSYBEJUHUEC-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Binding affinity towards recombinant thymidine phosphorylase TP
Measurement: Ki = 64300 nM (pChEMBL 4.190000057220459)
Descriptors: MW 315.36, ALogP 1.41, HBA 4, HBD 5, PSA 113.63, QED 0.37
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)O)NC1CC1
InChIKey: HXGYVYKZSPFEOY-ZETCQYMHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 214.27, ALogP -0.55, HBA 3, HBD 5, PSA 111.23, QED 0.23
Compound (SMILES): C=C1C(=O)N[C@H](CN)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIKey: MYMBZIVXMFWLQH-NYAUCJIASA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Inhibition of microcystin analogues to catalytic subunits of Serine/threonine protein phosphatase 2A (PP2Ac)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 924.11, ALogP 1.61, HBA 11, HBD 8, PSA 292.73, QED 0.11
Compound (SMILES): CC(C)(C)SCC(N)CS
InChIKey: XGRFXFHALHYRDG-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of [3H]Leu-enkephalin binding to Aminopeptidase N from hog kidney
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 179.35, ALogP 1.78, HBA 3, HBD 2, PSA 26.02, QED 0.65
Compound (SMILES): CC(C)CC(N)CS
InChIKey: GXEDNWSUKCJLLB-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of [3H]Leu-enkephalin binding to Aminopeptidase N from hog kidney
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 133.26, ALogP 1.29, HBA 2, HBD 2, PSA 26.02, QED 0.56
Compound (SMILES): CNC(CS)CC(C)C
InChIKey: NSJNXFIDIQRRNO-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of [3H]Leu-enkephalin binding to Aminopeptidase N from hog kidney
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 147.29, ALogP 1.55, HBA 2, HBD 2, PSA 12.03, QED 0.57
Compound (SMILES): C[S+]([O-])CCC(N)CS
InChIKey: NIAJBPNCQFEPJW-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of [3H]Leu-enkephalin binding to Aminopeptidase N from hog kidney
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 167.3, ALogP 0.01, HBA 3, HBD 2, PSA 49.08, QED 0.46
Compound (SMILES): C[S+]([O-])CC(N)CS
InChIKey: AWRDHCOTJGLBTD-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of [3H]Leu-enkephalin binding to Aminopeptidase N from hog kidney
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 153.27, ALogP -0.38, HBA 3, HBD 2, PSA 49.08, QED 0.43
Compound (SMILES): CSCC(N)CS
InChIKey: GADXTSWJIRSQST-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of [3H]Leu-enkephalin binding to Aminopeptidase N from hog kidney
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 137.27, ALogP 0.61, HBA 3, HBD 2, PSA 26.02, QED 0.56
Compound (SMILES): CSCCC(N)CS
InChIKey: NSPBTQHSHXESOT-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of [3H]Leu-enkephalin binding to Aminopeptidase N from hog kidney
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 151.3, ALogP 1, HBA 3, HBD 2, PSA 26.02, QED 0.59
Compound (SMILES): NC(CS)Cc1ccc2ccccc2c1
InChIKey: YHCSJJIYVVUERF-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of [3H]Leu-enkephalin binding to Aminopeptidase N from hog kidney
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 217.34, ALogP 2.64, HBA 2, HBD 2, PSA 26.02, QED 0.76
Compound (SMILES): NC(CS)CSCc1ccccc1
InChIKey: QSHJKYLNKRANSL-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of [3H]Leu-enkephalin binding to Aminopeptidase N from hog kidney
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 213.37, ALogP 2.18, HBA 3, HBD 2, PSA 26.02, QED 0.73
Compound (SMILES): NC(CS)COCc1ccccc1
InChIKey: QOTONXGZIWACHG-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of [3H]Leu-enkephalin binding to Aminopeptidase N from hog kidney
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 197.3, ALogP 1.46, HBA 3, HBD 2, PSA 35.25, QED 0.7
Compound (SMILES): NC(CSCc1ccccc1)Cc1ccccc1
InChIKey: RGMLBDDJOQIWAS-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of [3H]Leu-enkephalin binding to Aminopeptidase N from hog kidney
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 257.4, ALogP 3.49, HBA 2, HBD 1, PSA 26.02, QED 0.86
Compound (SMILES): NC(CS)c1ccccc1
InChIKey: BYWNHDXZFZXBLV-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Compound was tested for inhibitory potency against aminopeptidase N from hog kidney, using [3H]Leu-enkephalin as substrate
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 153.25, ALogP 1.62, HBA 2, HBD 2, PSA 26.02, QED 0.62
Compound (SMILES): NC(CS)Cc1ccc(O)cc1
InChIKey: GWUVRRHWGBTQHY-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Compound was tested for inhibitory potency against aminopeptidase N from hog kidney, using [3H]Leu-enkephalin as substrate
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 183.28, ALogP 1.19, HBA 3, HBD 3, PSA 46.25, QED 0.62
Compound (SMILES): Cc1c(O)c(O)cc2c(CCN)c[nH]c12
InChIKey: VWUOXRPBZMPVCU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory activity against incorporation of [3H]5-HT transporter uptake into the differentiated N-2a cells.
Measurement: IC50 = 51800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 206.24, ALogP 1.39, HBA 3, HBD 4, PSA 82.27, QED 0.56
Compound (SMILES): Cc1c(O)c(O)c(C)c2c(CCN)c[nH]c12
InChIKey: ZPYZCLCQXCZFIP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory activity against incorporation of [3H]5-HT transporter uptake into the differentiated N-2a cells.
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 220.27, ALogP 1.7, HBA 3, HBD 4, PSA 82.27, QED 0.58
Compound (SMILES): Cc1c(O)c(O)cc2[nH]cc(CCN)c12
InChIKey: DYUWKOKEHHGKGW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory activity against incorporation of [3H]5-HT transporter uptake into the differentiated N-2a cells.
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 206.24, ALogP 1.39, HBA 3, HBD 4, PSA 82.27, QED 0.56
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](O)COS(=O)(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]2CC[C@H](O)N(C2=O)[C@@H](CC(C)C)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(C)C)C(=O)O[C@@H]1C
InChIKey: VVBXXVAFSPEIJQ-CVIPOMFBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: binding affinity towards HIV-1 Protease enzyme
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1041.19
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(-n2cc(CCC3CCNCC3)c3ccccc32)cc1
InChIKey: HFSOOUWWUZJQOW-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of 5-HT in rat brain cortex
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 304.44, ALogP 4.56, HBA 2, HBD 1, PSA 16.96, QED 0.75
Compound (SMILES): O=C(O)/C=C/C(=O)O.Oc1ccc2c(CCC3CCNCC3)c[nH]c2c1
InChIKey: SZOBBASBYGQYRQ-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of 5-HT in rat brain cortex
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 244.34, ALogP 2.81, HBA 2, HBD 3, PSA 48.05, QED 0.78
Compound (SMILES): O=C(O)/C=C/C(=O)O.Oc1ccc2[nH]cc(CCC3CCNCC3)c2c1
InChIKey: GFALBLFYNPKAAO-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of 5-HT in rat brain cortex
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 244.34, ALogP 2.81, HBA 2, HBD 3, PSA 48.05, QED 0.78
Compound (SMILES): Clc1ccc2[nH]cc(CC3CCNCC3)c2c1.O=C(O)/C=C/C(=O)O
InChIKey: LNLKOBYVBOBFKW-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of 5-HT in rat brain cortex
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 248.76, ALogP 3.36, HBA 1, HBD 2, PSA 27.82, QED 0.84
Compound (SMILES): CC1CCC2(O)C3(OC4(O)C[C@]2(C)C2(O)[C@H](OC(=O)c5ccc[nH]5)C(O)(C(C)C)C4(C)C32O)[C@@H]1OC(=O)CCC(=O)O
InChIKey: CHFBHBONOVYZBO-JFHFAMTHSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Affinity for sarcoplasmic reticular calcium release channel (SR CRC) of rabbit skeletal membrane vesicles
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 593.63, ALogP 0.23, HBA 11, HBD 7, PSA 216.07, QED 0.21
Compound (SMILES): CC(C)(C)NCC(O)c1ccc(O)cc1
InChIKey: JOGFUYPGDLRKHD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]dihydroalprenolol (DHA)
Measurement: Kd = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 209.29, ALogP 1.81, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): CC(C)NCC(O)COc1ccccc1C#N
InChIKey: YTTFGUYTPJYRBQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]dihydroalprenolol (DHA)
Measurement: Kd = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 234.3, ALogP 1.3, HBA 4, HBD 2, PSA 65.28, QED 0.78
Compound (SMILES): CCC(C)c1cccc(OCC(O)CNC(C)C)c1
InChIKey: PPYOOTZYZMMBNR-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]dihydroalprenolol (DHA)
Measurement: Kd = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 265.4, ALogP 2.94, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): C#CCOc1ccccc1OCC(O)CNC(C)C
InChIKey: FYOGTFROMBUNKU-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]dihydroalprenolol (DHA)
Measurement: Kd = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 263.34, ALogP 1.44, HBA 4, HBD 2, PSA 50.72, QED 0.7
Compound (SMILES): CC(C)NCC(O)COc1ccccc1CO
InChIKey: WGJVNJGGPWONPI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]dihydroalprenolol (DHA)
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 239.31, ALogP 0.92, HBA 4, HBD 3, PSA 61.72, QED 0.66
Compound (SMILES): CC(C)NCC(O)COc1ccccc1C1CC1
InChIKey: RTAGQMIEWAAKMO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]dihydroalprenolol (DHA)
Measurement: Kd = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 249.35, ALogP 2.3, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): CC(N)CSc1ccccc1
InChIKey: YAUHFKDKQAMMJE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by fluorescence spectrophotometry analysis
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 167.28, ALogP 2.13, HBA 2, HBD 1, PSA 26.02, QED 0.7
Compound (SMILES): Cc1c(-c2ccc(OS(=O)(=O)O)cc2)n(Cc2c(F)c(F)c(F)c(F)c2F)c2cc(OS(=O)(=O)O)cc(C(F)(F)F)c12
InChIKey: HJYJIOSCEICCNV-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against Estrone sulfatase (E1-STS)
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 647.47, ALogP 5.74, HBA 7, HBD 2, PSA 132.13, QED 0.11
Compound (SMILES): NC1CCCCC1.NP(=O)(O)N(CCCl)CCCl
InChIKey: BGTIPRUDEMNRIP-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 320.2
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)O
InChIKey: GSFCOAGADOGIGE-BYPYZUCNSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 199.1, ALogP -1.1, HBA 4, HBD 4, PSA 130.08, QED 0.42
Compound (SMILES): NC(C/C=C(\c1cccnc1)c1ccc(F)cc1F)C(=O)O
InChIKey: PXVJIHAGSDTPSO-LFYBBSHMSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-2 (GlyT-2) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.3, ALogP 2.59, HBA 3, HBD 2, PSA 76.21, QED 0.89
Compound (SMILES): Nc1ncnc2c1ncn2C1CC(COP(=O)(O)OC2C(O)C(COP(=O)(O)OC3C(O)C(COP(=O)(O)O)CC3n3cnc4c(N)ncnc43)CC2n2cnc3c(N)ncnc32)C(O)C1O
InChIKey: IHEZQQQMZUKPON-UHFFFAOYSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Mus musculus
UniProt: Q05921
Assay: Inhibitory activity to prevent binding of added ppp5'A2'p5'A2'pA2'p5'A3'[32P]p5' (c3 label) to RNase L in mouse L cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 999.73, ALogP -1.51, HBA 27, HBD 11, PSA 468.06, QED 0.05
Compound (SMILES): CCC(N)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LFNLOFAQFPNEEA-LFPSWIHMSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 432.46, ALogP 2.62, HBA 4, HBD 4, PSA 129.72, QED 0.4
Compound (SMILES): CC(C)C[C@@H](CP(=O)(O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LODXGPQGMCHDQW-FKBYEOEOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 460.51, ALogP 3.26, HBA 4, HBD 4, PSA 129.72, QED 0.36
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LODXGPQGMCHDQW-FSSWDIPSSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 460.51, ALogP 3.26, HBA 4, HBD 4, PSA 129.72, QED 0.36
Compound (SMILES): N[C@H](Cc1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XNPYGVCNHOXQRJ-DSITVLBTSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 494.53, ALogP 3.46, HBA 4, HBD 4, PSA 129.72, QED 0.29
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)C(N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LODXGPQGMCHDQW-LKXRKSRJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 460.51, ALogP 3.26, HBA 4, HBD 4, PSA 129.72, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)CP(=O)(O)C(N)Cc1ccccc1)C(=O)O
InChIKey: CSUNWMGDDPWTCI-LKXRKSRJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 460.51, ALogP 3.26, HBA 4, HBD 4, PSA 129.72, QED 0.36
Compound (SMILES): NC(c1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: MCSFXEVFQLCQGU-AXWGZAFASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 466.47, ALogP 3.72, HBA 4, HBD 4, PSA 129.72, QED 0.34
Compound (SMILES): N[C@H](c1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZCWSCSISGQAJNC-SGNDLWITSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 480.5, ALogP 3.59, HBA 4, HBD 4, PSA 129.72, QED 0.31
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: HYHWKYMUCMZAME-OWAUWMPXSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 494.53, ALogP 3.9, HBA 4, HBD 4, PSA 129.72, QED 0.3
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)CP(=O)(O)C(N)Cc1ccccc1)C(=O)O
InChIKey: DCCFKHXJJKUJCT-APBAKZIRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 418.43, ALogP 2.23, HBA 4, HBD 4, PSA 129.72, QED 0.44
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)C(N)c1ccccc1)C(=O)O
InChIKey: NCJYNTULOJIUPY-HYECRXSHSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 480.5, ALogP 4.03, HBA 4, HBD 4, PSA 129.72, QED 0.32
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)C(N)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: YLKFDKFPSCCFCF-PDYHCXRVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 446.48, ALogP 3.39, HBA 4, HBD 4, PSA 129.72, QED 0.39
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)C(N)Cc1ccccc1)C(=O)O
InChIKey: HYHWKYMUCMZAME-ZPVXWVENSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 494.53, ALogP 3.9, HBA 4, HBD 4, PSA 129.72, QED 0.3
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LODXGPQGMCHDQW-BHIFYINESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 460.51, ALogP 3.26, HBA 4, HBD 4, PSA 129.72, QED 0.36
Compound (SMILES): CC(C)c1ccc(C[C@H](CP(=O)(O)C(C)N)C(=O)N[C@@H](C)C(=O)O)cc1
InChIKey: CUZVLZFRSCFAGJ-GMRULEOSSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 384.41, ALogP 2.13, HBA 4, HBD 4, PSA 129.72, QED 0.48
Compound (SMILES): CC(N)P(=O)(O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)O
InChIKey: CWJPVKSBGVPXRD-CTHAPGQVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 418.43, ALogP 2.68, HBA 4, HBD 4, PSA 129.72, QED 0.46
Compound (SMILES): NC(Cc1ccccc1)P(=O)(O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JDHXZXXLCOKDRZ-AWZUCMKVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 570.63, ALogP 5.12, HBA 4, HBD 4, PSA 129.72, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)C(N)Cc1ccccc1)C(=O)O
InChIKey: VPYSIYYAQWEBJH-ANUFDVCNSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 536.61, ALogP 4.93, HBA 4, HBD 4, PSA 129.72, QED 0.23
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)C(N)Cc1ccccc1)C(=O)O
InChIKey: RPGUTKQPLJSELM-DUGVZXTISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 508.56, ALogP 4.29, HBA 4, HBD 4, PSA 129.72, QED 0.27
Compound (SMILES): NC(Cc1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: QPOVWWCINWTVIO-AWZUCMKVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 570.63, ALogP 5.12, HBA 4, HBD 4, PSA 129.72, QED 0.17
Compound (SMILES): NC(Cc1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: ZVUVYJXPSHZSJI-JNLGJKASSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 510.53, ALogP 3.16, HBA 5, HBD 5, PSA 149.95, QED 0.23
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(Br)cc1)CP(=O)(O)[C@@H](C)N)C(=O)O
InChIKey: WRVVJFLQCNNQSS-JBLDHEPKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 421.23, ALogP 1.77, HBA 4, HBD 4, PSA 129.72, QED 0.47
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)[C@@H](C)N)C(=O)O
InChIKey: CWJPVKSBGVPXRD-YZVOILCLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 418.43, ALogP 2.68, HBA 4, HBD 4, PSA 129.72, QED 0.46
Compound (SMILES): CC(N)P(=O)(O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: YXKSGWYTMCYAQI-CFAJLAAASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 494.53, ALogP 3.9, HBA 4, HBD 4, PSA 129.72, QED 0.3
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)[C@H](N)c1ccccc1)C(=O)O
InChIKey: NCJYNTULOJIUPY-GLYQVZKVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 480.5, ALogP 4.03, HBA 4, HBD 4, PSA 129.72, QED 0.32
Compound (SMILES): CC(C)CC(N)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: TXXKMCPWNCYHRN-LKXRKSRJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 460.51, ALogP 3.26, HBA 4, HBD 4, PSA 129.72, QED 0.36
Compound (SMILES): CC(C)C[C@@H](CP(=O)(O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LODXGPQGMCHDQW-FDFHNCONSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 460.51, ALogP 3.26, HBA 4, HBD 4, PSA 129.72, QED 0.36
Compound (SMILES): CC(N)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MMWNOZXGYRPSCJ-FWZRCDJUSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity on neutral endopeptidase (NEP) using DGNPA as substrate.
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 418.43, ALogP 2.23, HBA 4, HBD 4, PSA 129.72, QED 0.44
Compound (SMILES): NC(Cc1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XNPYGVCNHOXQRJ-CSIQULDISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 494.53, ALogP 3.46, HBA 4, HBD 4, PSA 129.72, QED 0.29
Compound (SMILES): CC(O)[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)[C@H](N)c1ccccc1)C(=O)O
InChIKey: YMIFJBDRVZYAMT-ARUMESGUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 510.53, ALogP 3.39, HBA 5, HBD 5, PSA 149.95, QED 0.25
Compound (SMILES): N[C@H](c1ccccc1)P(=O)(O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCC(=O)O
InChIKey: NIIDEJBIXSLRGB-VWNXMTODSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 466.47, ALogP 3.64, HBA 4, HBD 4, PSA 129.72, QED 0.34
Compound (SMILES): N[C@H](c1ccccc1)P(=O)(O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CO)C(=O)O
InChIKey: AMVYHACYWKNDDZ-SGNDLWITSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 496.5, ALogP 3, HBA 5, HBD 5, PSA 149.95, QED 0.26
Compound (SMILES): NC(c1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZCWSCSISGQAJNC-NHIDMIJISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 480.5, ALogP 3.59, HBA 4, HBD 4, PSA 129.72, QED 0.31
Compound (SMILES): Cc1ccc(C(N)P(=O)(O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: VFCWFKWCJNVXHO-CSIQULDISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 494.53, ALogP 3.89, HBA 4, HBD 4, PSA 129.72, QED 0.3
Compound (SMILES): Cc1ccc(C(N)P(=O)(O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(C)c1
InChIKey: LQCMSKDPCGDUHN-MXYRDWRVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 508.56, ALogP 4.2, HBA 4, HBD 4, PSA 129.72, QED 0.29
Compound (SMILES): NC(CCc1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JTAAVCLLJKZKRA-DUGVZXTISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 508.56, ALogP 3.85, HBA 4, HBD 4, PSA 129.72, QED 0.26
Compound (SMILES): CSCCC(N)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: UHZNWYUJVMGIPV-PDYHCXRVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity on aminopeptidase N (APN) using Ala-pNA as substrate.
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 478.55, ALogP 2.97, HBA 5, HBD 4, PSA 129.72, QED 0.33
Compound (SMILES): CCCCCCCCOC[C@H](CP(=O)(O)OCCN)P(=O)(O)CCCCCCC
InChIKey: HREMUBQDTCJGKQ-HXUWFJFHSA-N
Target: Group IID secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNK4
Assay: Compound was measured for the inhibitory activity against Secretory phospholipase A 2 (s-PLA2)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 457.53, ALogP 5.13, HBA 5, HBD 3, PSA 119.08, QED 0.16
Compound (SMILES): CCCCCCCCOC[C@H](COP(=O)(O)OCCN)OP(=O)(O)CCCCCCC
InChIKey: RCCNUBYROFOKAU-HXUWFJFHSA-N
Target: Putative inactive group IIC secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5R387
Assay: Inhibition of human Secretory phospholipase A 2 acyl hydrolysis using a membrane assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 489.53, ALogP 5, HBA 7, HBD 3, PSA 137.54, QED 0.13
Compound (SMILES): CCCCCCCCCCCCC(=O)NC(COCCC)COP(=O)(O)OCCO
InChIKey: OXDXVQQINVTLHO-UHFFFAOYSA-N
Target: Putative inactive group IIC secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5R387
Assay: Inhibition of human Secretory phospholipase A 2 acyl hydrolysis using a membrane assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 453.56, ALogP 4.33, HBA 6, HBD 3, PSA 114.32, QED 0.17
Compound (SMILES): C[C@@](O[C@@H]1CC(C(=O)O)=C[C@@H](OP(=O)(O)O)[C@H]1O)(C(=O)O)P(=O)(O)O
InChIKey: HUOJJMMXOWLGJU-JQCUSGDOSA-N
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Dissociation constant against EPSP synthase
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 406.17, ALogP -1.4, HBA 7, HBD 7, PSA 228.35, QED 0.24
Compound (SMILES): CCC(CP(=O)(O)CC[C@H](N)C(=O)O)C(=O)O
InChIKey: SEUYWUJYJFIGOY-MLWJPKLSSA-N
Target: Glutamate--cysteine ligase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P48506
Assay: Tested for inhibition of Escherichia coli gamma-glutamylcysteine synthetase at a concentration of 5.7 uM
Measurement: Ki = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.22, ALogP 0.17, HBA 4, HBD 4, PSA 137.92, QED 0.46
Compound (SMILES): CCC(CS(=O)(=O)CCC(N)C(=O)O)C(=O)O
InChIKey: XYMLBPTWMWTSFJ-UHFFFAOYSA-N
Target: Glutamate--cysteine ligase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P48506
Assay: Tested for inhibition of Escherichia coli gamma-glutamylcysteine synthetase at a concentration of 16.3 uM
Measurement: Ki = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 267.3, ALogP -0.69, HBA 5, HBD 3, PSA 134.76, QED 0.53
Compound (SMILES): [N-]=[N+]=NC1CC(N=[N+]=[N-])c2cc(/C(O)=C\C(=O)C(=O)O)ccc21
InChIKey: ASYURJXIVOBIPS-VZUCSPMQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 314.26, ALogP 3.35, HBA 5, HBD 2, PSA 172.12, QED 0.21
Compound (SMILES): [N-]=[N+]=NC1CCC(N=[N+]=[N-])c2cc(/C(O)=C\C(=O)C(=O)O)ccc21
InChIKey: CRQXKCSCNKMHHH-WUXMJOGZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 328.29, ALogP 3.74, HBA 5, HBD 2, PSA 172.12, QED 0.21
Compound (SMILES): CC(Cc1ccc(O)c(O)c1)(C(=O)O)C(C)(Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: LNCLEGULBFWCRV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 390.39, ALogP 2.48, HBA 6, HBD 6, PSA 155.52, QED 0.39
Compound (SMILES): N#CCCc1cccc(/C(O)=C\C(=O)C(=O)O)c1
InChIKey: FJKCRXOJINATRN-DHZHZOJOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 245.23, ALogP 1.7, HBA 4, HBD 2, PSA 98.39, QED 0.47
Compound (SMILES): [N-]=[N+]=NCc1ccc(/C(O)=C\C(=O)C(=O)O)cc1CN=[N+]=[N-]
InChIKey: OQGGCMYBTWRVAA-ONNFQVAWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 302.25, ALogP 2.86, HBA 5, HBD 2, PSA 172.12, QED 0.2