lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N(CC(=O)O)S(=O)(=O)c2ccccc2)cc1
InChIKey: OQSZDEQZBBOCCP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 305.36, ALogP 2.27, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(Br)cc3)nc2c1=O
InChIKey: RXFILCYMWCQBBJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CCPA binding to rat adenosine A1 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 363.22, ALogP 2.64, HBA 4, HBD 2, PSA 83.54, QED 0.75
Compound (SMILES): CC(C)=CCC/C(C)=C/CNCc1cccnc1
InChIKey: RVKRRDUUQJBFOY-OQLLNIDSSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against squalene synthetase in rat liver microsomes
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 244.38, ALogP 3.86, HBA 2, HBD 1, PSA 24.92, QED 0.58
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(OCc2ccccc2)c1
InChIKey: PYNCHZOAMKYGTR-RWSKJCERSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin A receptor
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 552.63, ALogP 6.2, HBA 7, HBD 2, PSA 99.14, QED 0.25
Compound (SMILES): OCCCCCCn1cnc2c1NC=NCC2O
InChIKey: XMONRNQVEDCFGH-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 252.32, ALogP 0.92, HBA 6, HBD 3, PSA 82.67, QED 0.66
Compound (SMILES): OCCCCCn1cnc2c1NC=NCC2O
InChIKey: HVFGWNIPZLNGQT-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 238.29, ALogP 0.53, HBA 6, HBD 3, PSA 82.67, QED 0.65
Compound (SMILES): Fc1ccc2c(CCCN3C4CCC3c3c([nH]c5ccc(F)cc35)C4)noc2c1
InChIKey: FUWBTIWZNWXCRS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards dopamine receptor D2 in rat striatal membranes by [3H]sulpiride displacement.
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 393.44, ALogP 5.28, HBA 3, HBD 1, PSA 45.06, QED 0.51
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)SC(CCCO)O2
InChIKey: NFFALUZFTIOAOV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Evaluated for inhibition of the formation and release of 5-lipoxygenase in isolated guinea pig ileum
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 254.35, ALogP 2.9, HBA 4, HBD 2, PSA 49.69, QED 0.87
Compound (SMILES): COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccc(CSCCN(C)C)cc3c3c4c(c5c6cc(CSCCN(C)C)ccc6n2c5c31)C(=O)NC4
InChIKey: PXLLDBDHYSZSQP-ZTALTGERSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of Mixed lineage kinase 1 (MLK1)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 701.91, ALogP 5.24, HBA 11, HBD 2, PSA 101.2, QED 0.14
Compound (SMILES): CCSCc1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2[C@@]1(C)O[C@@H]5C[C@]1(O)C(=O)OC)C(=O)NC3
InChIKey: UFLRHQRKTYVKGB-RIGQTMPJSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of Mixed lineage kinase 1 (MLK1)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 541.63, ALogP 4.91, HBA 8, HBD 2, PSA 94.72, QED 0.31
Compound (SMILES): CCSCc1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
InChIKey: LYFDGRJCBMWOKJ-RIGQTMPJSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of Mixed lineage kinase 1 (MLK1)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 541.63, ALogP 4.91, HBA 8, HBD 2, PSA 94.72, QED 0.31
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)C[C@H]2O[C@@H]12
InChIKey: NIYWTJIYWNRVQU-VFUOTHLCSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Mus musculus
UniProt: P17439
Assay: Inhibitory activity against Glucosylceramidase in mouse liver
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 146.14, ALogP -1.76, HBA 4, HBD 3, PSA 73.22, QED 0.35
Compound (SMILES): O=C(CCC1CCCC1)Nc1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: UDHHOFDCGWIOCY-CIVUBGFFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 474.56, ALogP 1.7, HBA 10, HBD 5, PSA 154.65, QED 0.38
Compound (SMILES): CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3ccc(OS(C)(=O)=O)cc3[nH]2)CC1
InChIKey: KOWJSJLFCQAMQC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 457.56, ALogP 2.68, HBA 7, HBD 2, PSA 107.63, QED 0.55
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1
InChIKey: PGOQBJBMASKTEL-GOTSBHOMSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was tested for its inhibitory activity against calpain 2
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 462.5, ALogP 3.04, HBA 5, HBD 4, PSA 124.96, QED 0.37
Compound (SMILES): Nc1nc(NC(=O)CCC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: KAQHTSLMUQMHLB-IWCJZZDYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 406.44, ALogP -0.07, HBA 10, HBD 5, PSA 168.64, QED 0.44
Compound (SMILES): CCNc1nc(NC(=O)CC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PFZHYDAXUZUAEO-BGIGGGFGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 434.5, ALogP 0.78, HBA 10, HBD 5, PSA 154.65, QED 0.42
Compound (SMILES): COc1c(OC)c(OC(C)=O)c2cc(Cl)ccc2c1OC(C)=O
InChIKey: IFWMVQUGSGWCRP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 338.74, ALogP 3.36, HBA 6, HBD 0, PSA 71.06, QED 0.63
Compound (SMILES): COc1ccc(C2CCC(OCCCCn3c(C)nc4cnccc43)O2)cc1OC
InChIKey: OBNNIOHNWGWSBC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF receptor binding to washed human platelet membranes determined in vitro
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.5, ALogP 4.43, HBA 7, HBD 0, PSA 67.63, QED 0.49
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc2c1=O
InChIKey: HAMHJODFTBSJOJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CCPA binding to rat adenosine A1 receptor
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 344.33, ALogP 0.95, HBA 6, HBD 3, PSA 130.07, QED 0.61
Compound (SMILES): OC1CN=CNc2c1ncn2Cc1ccccc1
InChIKey: ZHXZKSYUECAEFG-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 242.28, ALogP 1.42, HBA 5, HBD 2, PSA 62.44, QED 0.84
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(CCCO)c1
InChIKey: XZYQXDCTRBGYKO-GMQQYTKMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin A receptor
Measurement: IC50 = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 504.58, ALogP 4.54, HBA 7, HBD 3, PSA 110.14, QED 0.39
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(CCO)c1
InChIKey: ZPWXQORYIQFGQB-KKUQBAQOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin A receptor
Measurement: IC50 = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 490.56, ALogP 4.15, HBA 7, HBD 3, PSA 110.14, QED 0.43
Compound (SMILES): Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2cccc3c2NCCC3)c1
InChIKey: NQYMEHAKUYRQEP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against alpha-human thrombin
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 434.52, ALogP 2.09, HBA 7, HBD 3, PSA 138.26, QED 0.18
Compound (SMILES): Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2cccc3cnccc23)c1
InChIKey: MUPVGVBOUNXYGB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against alpha-human thrombin
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 430.49, ALogP 2.28, HBA 7, HBD 2, PSA 139.12, QED 0.17
Compound (SMILES): CN(C)C/C=C(\c1cccnc1)c1cccc(Br)c1
InChIKey: LUFUGDYIKQCDBZ-PXNMLYILSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of accumulation of (-)-[3H]Norepinephrine (NA) in mouse brain slices
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): CN(C)C/C=C(\c1cccnc1)c1cccc(Cl)c1
InChIKey: JRSOMVDNLGFVLJ-PXNMLYILSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of accumulation of (-)-[3H]Norepinephrine (NA) in mouse brain slices
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 272.78, ALogP 3.73, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): CCn1c(=O)[nH]c2[nH]c(-c3ccccc3)nc2c1=O
InChIKey: CLFCOXMMCBVJJB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [3H]N6-R-phenylisopropyladenosine (R-PIA) as radioligand
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 256.26, ALogP 1.1, HBA 4, HBD 2, PSA 83.54, QED 0.72
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: XSSUISSUYJDPPA-AHWVRZQESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 633.66, ALogP 2.33, HBA 9, HBD 5, PSA 210.56, QED 0.15
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)N(CC)[C@@H](CCC(=O)O)C(=O)O)c(F)c1
InChIKey: NSRYIBCJDQIGKF-BDYUSTAISA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 665.68, ALogP 2.86, HBA 9, HBD 5, PSA 210.56, QED 0.14
Compound (SMILES): O=P(O)(O)CCCCCCn1cnc2c1NC=NCC2O
InChIKey: JMXCBDOZJPVUPN-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 316.3, ALogP 1.11, HBA 6, HBD 4, PSA 119.97, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: AIUKHSIQGFTDMT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.33, ALogP 2.19, HBA 4, HBD 2, PSA 92.7, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: ADALGBTXGIISDM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 291.33, ALogP 2.49, HBA 3, HBD 2, PSA 83.47, QED 0.91
Compound (SMILES): O=C(O)C(CCCCn1cnc2c1NC=NCC2O)Cc1cccc(Cl)c1
InChIKey: ILCBREXWAFCKSC-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 390.87, ALogP 3.14, HBA 6, HBD 3, PSA 99.74, QED 0.6
Compound (SMILES): N#CCCCCn1cnc2c1NC=NCC2O
InChIKey: CECSSKSYNCYPBU-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 233.27, ALogP 1.06, HBA 6, HBD 2, PSA 86.23, QED 0.76
Compound (SMILES): N#CCCCn1cnc2c1NC=NCC2O
InChIKey: QWGMMGSKHPEXSL-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 219.25, ALogP 0.67, HBA 6, HBD 2, PSA 86.23, QED 0.73
Compound (SMILES): CN(C)C/C=C(\c1cccnc1)c1cccc(F)c1
InChIKey: MHGLQHXFQCWJPM-PXNMLYILSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of accumulation of (-)-[3H]Norepinephrine (NA) in mouse brain slices
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 256.32, ALogP 3.21, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): O=C(CC(Cc1ccccc1)C(=O)NCC(Cc1ccccc1)C(=O)O)NO
InChIKey: PQNKMCSJJNDIIH-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase activity in rabbit kidney with 20 nM [3H]D-Ala2-Leu-enkephalin as substrate
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 384.43, ALogP 1.8, HBA 4, HBD 4, PSA 115.73, QED 0.37
Compound (SMILES): CN(C)C/C=C(/c1ccc(C#N)cc1)c1cccnc1
InChIKey: DNXKCLGNLXAMHB-MFOYZWKCSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of accumulation of (-)-[3H]Norepinephrine (NA) in mouse brain slices
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 263.34, ALogP 2.95, HBA 3, HBD 0, PSA 39.92, QED 0.85
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OCCCCc1ccccc1
InChIKey: DGNPQJDIHXBGJD-SFQUDFHCSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02759
Assay: Inhibitory activity against 12-lipoxygenase in rat platelet rich plasma
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 337.38, ALogP 3.57, HBA 5, HBD 2, PSA 90.55, QED 0.26
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OCCc1ccccc1
InChIKey: VSHGPCHQEFUWCE-XNTDXEJSSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02759
Assay: Inhibitory activity against 12-lipoxygenase in rat platelet rich plasma
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 309.32, ALogP 2.79, HBA 5, HBD 2, PSA 90.55, QED 0.38
Compound (SMILES): COc1ccc(C2CCN(C(=O)Nc3ccccc3)C2)cc1OC1CCCC1
InChIKey: DNSOSBOERXEYEJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of cAMP hydrolysis by the human phosphodiesterase 4B enzyme
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 380.49, ALogP 5.04, HBA 3, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): COc1ccc(C2CCN(C(=O)NC(C)C)C2)cc1OC1CCCC1
InChIKey: IOXKIBBGEDVYST-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of cAMP hydrolysis by the human phosphodiesterase 4B enzyme
Measurement: Ki = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 346.47, ALogP 3.92, HBA 3, HBD 1, PSA 50.8, QED 0.88
Compound (SMILES): CNC(=O)N1CCC(c2ccc(OC)c(OC3CCCC3)c2)C1
InChIKey: GNDNHIMXNNJAEP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of cAMP hydrolysis by the human phosphodiesterase 4B enzyme
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 318.42, ALogP 3.15, HBA 3, HBD 1, PSA 50.8, QED 0.93
Compound (SMILES): COc1ccc(C2CCN(C(=O)OCc3ccccc3)C2)cc1OC1CCCC1
InChIKey: VUZOAOYITISYQT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of cAMP hydrolysis by the human phosphodiesterase 4B enzyme
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 395.5, ALogP 5.14, HBA 4, HBD 0, PSA 48, QED 0.68
Compound (SMILES): O=P(O)(O)CCCCCn1cnc2c1NC=NCC2O
InChIKey: UYSKSJQPHSRMLM-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 302.27, ALogP 0.72, HBA 6, HBD 4, PSA 119.97, QED 0.45
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CC(C)(C)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: IDWPHRGXADKQCU-DQEYMECFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 633.66, ALogP 2.32, HBA 9, HBD 6, PSA 219.35, QED 0.13
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C(=O)OC)cc4)cc3)nc2c1=O
InChIKey: YKKVZODYHDNTJR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CCPA binding to rat adenosine A1 receptor
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 491.5, ALogP 2.68, HBA 8, HBD 3, PSA 148.17, QED 0.3
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(CO)c1
InChIKey: FVNKNOUQLKAPJI-CCDWMCETSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin A receptor
Measurement: IC50 = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 476.53, ALogP 4.11, HBA 7, HBD 3, PSA 110.14, QED 0.47
Compound (SMILES): O=C(O)C(CCCCn1cnc2c1NC=NCC2O)Cc1ccc(Br)cc1
InChIKey: ZMELRSSTECEKFZ-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 435.32, ALogP 3.25, HBA 6, HBD 3, PSA 99.74, QED 0.55
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(CN(C)C(C)=O)c1
InChIKey: DWNNWTCEZHVDLU-HZFUHODCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin A receptor
Measurement: IC50 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 531.61, ALogP 4.6, HBA 7, HBD 2, PSA 110.22, QED 0.43
Compound (SMILES): CN(C)c1ccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)cc1
InChIKey: JSDOJAUHPBADDC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 sulfate binding to cholecystokinin type B receptor in mouse brain membranes.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 487.4, ALogP 5.48, HBA 4, HBD 1, PSA 53.92, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C(=O)[C@@H](Cc3ccccc3)[C@H]2C(=O)OCc2ccccc2)cc1
InChIKey: XQYOMIATGPFTFU-GOTSBHOMSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of Prostate specific antigen PSA (Serine Protease)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.53, ALogP 3.5, HBA 5, HBD 0, PSA 80.75, QED 0.41
Compound (SMILES): CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1
InChIKey: FZSPJBYOKQPKCD-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of accumulation of (-)-[3H]Norepinephrine (NA) in mouse brain slices
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 255.75, ALogP 2.55, HBA 3, HBD 1, PSA 52.32, QED 0.84
Compound (SMILES): CNC/C=C(/c1ccc(Br)cc1)c1cccnc1
InChIKey: AZFZKANGXPSDEA-NVNXTCNLSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of accumulation of (-)-[3H]Norepinephrine (NA) in mouse brain slices
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 303.2, ALogP 3.5, HBA 2, HBD 1, PSA 24.92, QED 0.93
Compound (SMILES): CNC/C=C(\c1cccnc1)c1ccccc1Br
InChIKey: WPUJWWMAAZVULK-MDWZMJQESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of accumulation of (-)-[3H]Norepinephrine (NA) in mouse brain slices
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 303.2, ALogP 3.5, HBA 2, HBD 1, PSA 24.92, QED 0.93
Compound (SMILES): CN(C)C/C=C(\c1cccnc1)c1ccccc1Br
InChIKey: OSEDUMGOKRCANL-NTEUORMPSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of accumulation of (-)-[3H]Norepinephrine (NA) in mouse brain slices
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: WJFAAUIYJQVQJJ-ZEQRLZLVSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was tested for its inhibitory activity against calpain 2
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 476.53, ALogP 3.34, HBA 5, HBD 3, PSA 113.96, QED 0.39
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CNCc1ccccc1
InChIKey: ACVFYBAATJLPOH-FJNYLYSMSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for the squalene synthetase inhibitory activity in rat liver microsomal assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 311.51, ALogP 6.2, HBA 1, HBD 1, PSA 12.03, QED 0.4
Compound (SMILES): CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(OS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: SSIWXYMSAZJWGL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 457.56, ALogP 2.68, HBA 7, HBD 2, PSA 107.63, QED 0.55
Compound (SMILES): CCc1cc(NCc2nc3c(C)ccc(C)c3o2)c(O)nc1C
InChIKey: VDZJXIOFISBBLT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (RT)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 311.39, ALogP 4.03, HBA 5, HBD 2, PSA 71.18, QED 0.76
Compound (SMILES): CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3ccc(C#N)cc3[nH]2)CC1
InChIKey: UPIYXGWFALWDAQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 388.48, ALogP 3.22, HBA 5, HBD 2, PSA 88.05, QED 0.72
Compound (SMILES): O=C(OC[C@@H]1[C@H](Cc2ccccc2)C(=O)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: WPEODRYHIIBRHR-FCHUYYIVSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of Prostate specific antigen PSA (Serine Protease)
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 480.5, ALogP 3.21, HBA 7, HBD 0, PSA 123.89, QED 0.21
Compound (SMILES): CCc1ccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)cc1
InChIKey: BPVZKGLPKFZJAZ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 sulfate binding to cholecystokinin type B receptor in mouse brain membranes.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 472.39, ALogP 5.98, HBA 3, HBD 1, PSA 50.68, QED 0.34
Compound (SMILES): CC(NC(=O)C(CC(=O)NO)Cc1ccccc1)C(C)C(=O)O
InChIKey: NCRRVZWKRMMUSN-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase activity in rabbit kidney with 20 nM [3H]D-Ala2-Leu-enkephalin as substrate
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 322.36, ALogP 0.97, HBA 4, HBD 4, PSA 115.73, QED 0.42
Compound (SMILES): CCS(=O)(=O)N1C(=O)[C@@H](Cc2ccccc2)[C@H]1COC(=O)c1ccccc1
InChIKey: JEQNZGQMTSGKBL-ZWKOTPCHSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of Prostate specific antigen PSA (Serine Protease)
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 387.46, ALogP 2.26, HBA 5, HBD 0, PSA 80.75, QED 0.54
Compound (SMILES): O=C(O)c1ccc(C(=O)OC[C@@H]2[C@H](Cc3ccccc3)C(=O)N2C(=O)c2ccccc2)cc1
InChIKey: FUIJJPGTKXTOCC-FCHUYYIVSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of Prostate specific antigen PSA (Serine Protease)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.45, ALogP 3.45, HBA 5, HBD 1, PSA 100.98, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: NGCFKFBXSAWULW-DZZYDSNESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET-1 binding to Endothelin A receptor in cultured rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 837.98, ALogP 1.3, HBA 9, HBD 10, PSA 293.67, QED 0.06
Compound (SMILES): O=c1c2ccccc2nc(CCc2c[nH]c3ccccc23)n1-c1ccccc1
InChIKey: GLXYQAPWRKPVQF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 sulfate binding to cholecystokinin type B receptor in mouse brain membranes.
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 365.44, ALogP 4.65, HBA 3, HBD 1, PSA 50.68, QED 0.5
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)NCCO)cc3)nc2c1=O
InChIKey: OKIZRSLVLMFZQA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CCPA binding to rat adenosine A1 receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 387.4, ALogP -0.02, HBA 7, HBD 4, PSA 142.1, QED 0.43
Compound (SMILES): COc1ccc(C2CCN(C(=O)c3cccn3C)C2)cc1OC1CCCC1
InChIKey: MSNXVZRLTSSQKT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of cAMP hydrolysis by the human phosphodiesterase 4B enzyme
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 368.48, ALogP 3.98, HBA 4, HBD 0, PSA 43.7, QED 0.8
Compound (SMILES): COc1ccc(C2CCN(C(=O)c3cc4ccccc4[nH]3)C2)cc1OC1CCCC1
InChIKey: VDCCLROMAGBHQQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of cAMP hydrolysis by the human phosphodiesterase 4B enzyme
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 404.51, ALogP 5.13, HBA 3, HBD 1, PSA 54.56, QED 0.64
Compound (SMILES): CCC(CO)Cc1cc(OC)ccc1[C@@H]1c2nc(NC(C)C)ccc2[C@H](c2ccc3c(c2)OCO3)[C@H]1C(=O)O
InChIKey: CICVRMZHTUTILV-NBNHAXFZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin A receptor
Measurement: IC50 = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 532.64, ALogP 5.18, HBA 7, HBD 3, PSA 110.14, QED 0.33
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(CC(C)C(=O)N(C)C)c1
InChIKey: IDRPGYTWDRQQOE-NBNHAXFZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin A receptor
Measurement: IC50 = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 559.66, ALogP 4.88, HBA 7, HBD 2, PSA 110.22, QED 0.38
Compound (SMILES): O=C(O)c1ccc(COC(=O)c2cccc(CC(=O)N3C(=O)[C@@H](Cc4ccccc4)[C@H]3C(=O)OCc3ccc(C(=O)O)cc3)c2)cc1
InChIKey: DNTYMFGGQBFDPF-SMCANUKXSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Concentration required for inhibition of 50% of the cleavage of para-nitroanilide from MeO-Suc-Arg-Pro-Tyr-pNA.HCl by Prostate specific antigen PSA
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 635.63, ALogP 4.32, HBA 8, HBD 2, PSA 164.58, QED 0.17
Compound (SMILES): CC(C)Oc1ccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)cc1
InChIKey: FLPDCFHTSPPQSS-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 sulfate binding to cholecystokinin type B receptor in mouse brain membranes.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 502.41, ALogP 6.2, HBA 4, HBD 1, PSA 59.91, QED 0.3
Compound (SMILES): CCOc1ccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)cc1
InChIKey: IBPJFYLTYWIYEL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 sulfate binding to cholecystokinin type B receptor in mouse brain membranes.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 488.39, ALogP 5.81, HBA 4, HBD 1, PSA 59.91, QED 0.33
Compound (SMILES): COc1ccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)cc1
InChIKey: YSLBKNHXDYSOJD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 sulfate binding to cholecystokinin type B receptor in mouse brain membranes.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 474.36, ALogP 5.42, HBA 4, HBD 1, PSA 59.91, QED 0.37
Compound (SMILES): COc1ccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)cc1OC
InChIKey: IVWZLFHDVASTON-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 sulfate binding to cholecystokinin type B receptor in mouse brain membranes.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 504.38, ALogP 5.43, HBA 5, HBD 1, PSA 69.14, QED 0.33
Compound (SMILES): CC(CC(=O)O)NC(=O)C(CC(=O)NO)Cc1ccccc1
InChIKey: UKHIXBAHBRUVMS-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase activity in rabbit kidney with 20 nM [3H]D-Ala2-Leu-enkephalin as substrate
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 308.33, ALogP 0.72, HBA 4, HBD 4, PSA 115.73, QED 0.42
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(CC(C)(C)O)c1
InChIKey: GJLMSZJTTPBCHM-GMQQYTKMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin A receptor
Measurement: IC50 = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 518.61, ALogP 4.93, HBA 7, HBD 3, PSA 110.14, QED 0.39
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VKWWONDOCUPZRG-NSGJSMTFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 598.7, ALogP 0.73, HBA 6, HBD 7, PSA 198.59, QED 0.23
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: UEOHFABEMIXPIA-DQEYMECFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 619.63, ALogP 2.02, HBA 9, HBD 5, PSA 210.56, QED 0.15
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)O)c(F)c1
InChIKey: VMDDIRQABBRSHF-AHWVRZQESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 651.65, ALogP 2.47, HBA 9, HBD 5, PSA 210.56, QED 0.15
Compound (SMILES): CNC/C=C(/c1ccc(Cl)cc1)c1cccnc1
InChIKey: IJBZBGVEDKSOHI-NVNXTCNLSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of accumulation of (-)-[3H]Norepinephrine (NA) in mouse brain slices
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 258.75, ALogP 3.39, HBA 2, HBD 1, PSA 24.92, QED 0.91
Compound (SMILES): O=C(O)c1ccc(COC(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)C(=O)N2C(=O)Cc2cccc(C(=O)OCc3ccccc3)c2)cc1
InChIKey: BKNCYIFYRFRKBP-SMCANUKXSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Concentration required for inhibition of 50% of the cleavage of para-nitroanilide from MeO-Suc-Arg-Pro-Tyr-pNA.HCl by Prostate specific antigen PSA
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 607.62, ALogP 4.33, HBA 8, HBD 2, PSA 147.51, QED 0.19
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)NCCN)cc3)nc2c1=O
InChIKey: RHXQXXAAGGYVFW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CCPA binding to rat adenosine A1 receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 386.41, ALogP -0.06, HBA 7, HBD 4, PSA 147.89, QED 0.43
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: RAHIHNWEZPLHGV-WEVVVXLNSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02759
Assay: Inhibitory activity against 12-lipoxygenase in rat platelet rich plasma
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 233.22, ALogP 1.57, HBA 5, HBD 2, PSA 90.55, QED 0.36
Compound (SMILES): N#CCCCCCCn1cnc2c1NC=NCC2O
InChIKey: GYJDZFSPZKEWOT-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 261.33, ALogP 1.84, HBA 6, HBD 2, PSA 86.23, QED 0.76
Compound (SMILES): O=C([O-])CCCOCn1cnc2c1NC=NCC2O.[Na+]
InChIKey: RZVPKWBIUQYEFP-UHFFFAOYSA-M
Target: AMP deaminase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23109
Assay: Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 268.27, ALogP 0.21, HBA 7, HBD 3, PSA 108.97, QED 0.64
Compound (SMILES): CN(C)C/C=C(/c1ccc([Si](C)(C)C)cc1)c1cccnc1
InChIKey: YNGDDYXCAGZASF-UNOMPAQXSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of accumulation of (-)-[3H]Norepinephrine (NA) in mouse brain slices
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 310.52
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)N4CCN(C(=O)OCC)CC4)cc3)nc2c1=O
InChIKey: SAIMCJSPHKXHRK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CCPA binding to rat adenosine A1 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 498.54, ALogP 1.56, HBA 8, HBD 2, PSA 142.62, QED 0.48
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)N4CCN(C(C)=O)CC4)cc3)nc2c1=O
InChIKey: YGOGDSPLTDDFNE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CCPA binding to rat adenosine A1 receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 468.51, ALogP 0.95, HBA 7, HBD 2, PSA 133.39, QED 0.53
Compound (SMILES): O=C(OC[C@@H]1[C@H](Cc2ccccc2)C(=O)N1C(=O)c1ccccc1)c1ccccc1
InChIKey: SEONJCXZDKKLRX-FCHUYYIVSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of Prostate specific antigen PSA (Serine Protease)
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 399.45, ALogP 3.75, HBA 4, HBD 0, PSA 63.68, QED 0.36
Compound (SMILES): O=C(O)c1ccc(COC(=O)[C@@H]2[C@H](Cc3ccccc3)C(=O)N2C(=O)c2ccccc2)cc1
InChIKey: HGGYPXPOQJEYGH-VXKWHMMOSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of Prostate specific antigen PSA (Serine Protease)
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 443.46, ALogP 3.34, HBA 5, HBD 1, PSA 100.98, QED 0.34
Compound (SMILES): O=C(O)CN(c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: XDJLYGOCDZDEIK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 291.33, ALogP 1.97, HBA 3, HBD 1, PSA 74.68, QED 0.91
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: OOKHBGUVFNXREL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat aldose reductase enzyme.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 334.35, ALogP 1.3, HBA 4, HBD 3, PSA 112.57, QED 0.74
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc2ccccc2c1
InChIKey: MTFDMQASMMCFHB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 265.29, ALogP 1.2, HBA 3, HBD 2, PSA 83.47, QED 0.87
Compound (SMILES): CSc1ccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)cc1
InChIKey: RKANMAKGSIWYHT-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 sulfate binding to cholecystokinin type B receptor in mouse brain membranes.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 490.43, ALogP 6.14, HBA 4, HBD 1, PSA 50.68, QED 0.3
Compound (SMILES): CC(C)c1ccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)cc1
InChIKey: FYLDHENWFUYULJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 sulfate binding to cholecystokinin type B receptor in mouse brain membranes.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 486.41, ALogP 6.54, HBA 3, HBD 1, PSA 50.68, QED 0.31
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OCCCc1ccccc1
InChIKey: HKRHZIHACCIQDM-LFIBNONCSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02759
Assay: Inhibitory activity against 12-lipoxygenase in rat platelet rich plasma
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 323.35, ALogP 3.18, HBA 5, HBD 2, PSA 90.55, QED 0.28
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIKey: JNRHNGGTJOBXHL-GOTSBHOMSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was tested for its inhibitory activity against Calpain 2
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 446.5, ALogP 3.34, HBA 4, HBD 3, PSA 104.73, QED 0.44
Compound (SMILES): COc1ccc(C2CCN(C(=O)c3cccs3)C2)cc1OC1CCCC1
InChIKey: RYRJQCVOJFPZTR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of cAMP hydrolysis by the human phosphodiesterase 4B enzyme
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 371.5, ALogP 4.71, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)N4CCN(CC)CC4)cc3)nc2c1=O
InChIKey: GXXUBSFHBWUPBT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CCPA binding to rat adenosine A1 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 454.53, ALogP 1.42, HBA 7, HBD 2, PSA 116.32, QED 0.53
Compound (SMILES): CCOC(=O)CCCCCCn1cnc2c1NC=NCC2O
InChIKey: LUPBSYYNJSHSQC-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 308.38, ALogP 1.88, HBA 7, HBD 2, PSA 88.74, QED 0.57
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/COCc1cccnc1
InChIKey: RCNMCASFOSKVON-OPBVARBZSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against squalene synthetase in rat liver microsomes
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 313.49, ALogP 6.02, HBA 2, HBD 0, PSA 22.12, QED 0.39
Compound (SMILES): COc1ccc(C2CCN(C(=O)c3co[n+](C)c3C)C2)cc1OC1CCCC1
InChIKey: QOLQCWZNWFXPIM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of cAMP hydrolysis by the human phosphodiesterase 4B enzyme
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 385.48, ALogP 3.37, HBA 4, HBD 0, PSA 55.79, QED 0.74
Compound (SMILES): Nc1cccc(S(=O)(=O)NCC(=O)O)c1
InChIKey: BNQOCIJJZIHWLK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat aldose reductase enzyme.
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 230.25, ALogP -0.37, HBA 4, HBD 3, PSA 109.49, QED 0.61
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)N(C)CC(=O)O)cc1
InChIKey: XIZITELEEKWRSX-QHCPKHFHSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 547.57, ALogP 1.79, HBA 8, HBD 4, PSA 173.26, QED 0.24
Compound (SMILES): COc1ccc(C2CCN(C(C)=O)C2)cc1OC1CCCC1
InChIKey: WRQNZULTUIAUAK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of cAMP hydrolysis by the human phosphodiesterase 4B enzyme
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 303.4, ALogP 3.35, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: DJTWAEHEZATPEM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 260.23, ALogP -0.04, HBA 5, HBD 2, PSA 126.61, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)O)cc1
InChIKey: VDKFCCZUCXYILI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 229.26, ALogP 0.36, HBA 3, HBD 2, PSA 83.47, QED 0.78
Compound (SMILES): CCCCCCCC1Oc2c(C)c(C)c(O)c(C)c2S1
InChIKey: PBIRCCXCQRPITN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Evaluated for inhibition of the formation and release of 5-lipoxygenase in isolated guinea pig ileum
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 294.46, ALogP 5.49, HBA 3, HBD 1, PSA 29.46, QED 0.7
Compound (SMILES): CCCCC1Oc2c(C)c(C)c(O)c(C)c2S1
InChIKey: AJBBDPNSSAHUAC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Evaluated for inhibition of the formation and release of 5-lipoxygenase in isolated guinea pig ileum
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 252.38, ALogP 4.32, HBA 3, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)SC(C)O2
InChIKey: JEVCAUPKMUPVEK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Evaluated for inhibition of the formation and release of 5-lipoxygenase in isolated guinea pig ileum
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 210.3, ALogP 3.15, HBA 3, HBD 1, PSA 29.46, QED 0.71
Compound (SMILES): CCC1Oc2c(C)c(C)c(O)c(C)c2S1
InChIKey: UTFGGZTUXSAAEH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Evaluated for inhibition of the formation and release of 5-lipoxygenase in isolated guinea pig ileum
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 224.32, ALogP 3.54, HBA 3, HBD 1, PSA 29.46, QED 0.79
Compound (SMILES): COC(=O)Nc1ccc2[nH]c(C(=O)N3CCN(c4ncccc4NC(C)C)CC3)cc2c1
InChIKey: RJAJNEQIFMJEIK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 436.52, ALogP 3.52, HBA 6, HBD 3, PSA 102.59, QED 0.57
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N3CCN(c4ncccc4NC(C)C)CC3)cc2c1
InChIKey: VGHQVWZHPYJOES-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 377.49, ALogP 3.65, HBA 4, HBD 2, PSA 64.26, QED 0.73
Compound (SMILES): CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: ASOMNDIOOKDVDC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 363.46, ALogP 3.35, HBA 4, HBD 2, PSA 64.26, QED 0.75
Compound (SMILES): CCCCOc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: YYDQGTWJPADAKS-SVBPBHIXSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was tested for its inhibitory activity against calpain 2
Measurement: IC50 = 79.6 nM (pChEMBL 7.099999904632568)
Descriptors: MW 518.61, ALogP 4.52, HBA 5, HBD 3, PSA 113.96, QED 0.27