lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)c1cccs1
InChIKey: XVLBOSGYEHDGOE-STQMWFEESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Compound was tested for its inhibitory activity against 92 kD gelatinase (MMP-9)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 377.49, ALogP 0.99, HBA 5, HBD 4, PSA 101.29, QED 0.52
Compound (SMILES): COc1cccc2sc(C3CCN(C[C@H](O)COc4cccc5[nH]c(C)cc45)CC3)cc12
InChIKey: SYWVBRYJGFTBHV-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin [5-HT] reuptake site labeled with [3H]paroxetine as radioligand
Measurement: Ki = 51.16 nM (pChEMBL 7.289999961853027)
Descriptors: MW 450.6, ALogP 5.32, HBA 5, HBD 2, PSA 57.72, QED 0.4
Compound (SMILES): CN1CCCC2c3cc(O)ccc3CCC21
InChIKey: MSOIKWXYXSTUTH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 217.31, ALogP 2.52, HBA 2, HBD 1, PSA 23.47, QED 0.72
Compound (SMILES): CN1CCCC2c3cccc(O)c3CCC21
InChIKey: DGCMNMVRIBXKGJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 217.31, ALogP 2.52, HBA 2, HBD 1, PSA 23.47, QED 0.72
Compound (SMILES): CCCn1c(=O)c2nc(C3CCC(NC(C)=O)CC3)[nH]c2n(CCC)c1=O
InChIKey: LCVFOTNHCZQVPU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor in human platelets
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 375.47, ALogP 1.87, HBA 6, HBD 2, PSA 101.78, QED 0.8
Compound (SMILES): CCC/C(=C1/N=C(c2ccc(Cl)cc2Cl)OC1=O)N1CC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: UQCBETKZZMKPMY-XCAPMEMOSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of Enterococci faecalis methionyl-tRNA synthetase (EfMetRS)
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 545.42, ALogP 3.3, HBA 7, HBD 3, PSA 134.32, QED 0.33
Compound (SMILES): CC/C(=C1/N=C(c2ccc(Cl)cc2Cl)OC1=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: PNPVAJCOFSBWBY-XCAPMEMOSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of Enterococci faecalis methionyl-tRNA synthetase (EfMetRS)
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 545.42, ALogP 3.3, HBA 7, HBD 3, PSA 134.32, QED 0.34
Compound (SMILES): O[C@H](COc1cccc2[nH]ccc12)CN1CCC(c2cc3ccc(F)cc3s2)CC1
InChIKey: YXCWXVXALVIDQG-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin [5-HT] reuptake site labeled with [3H]paroxetine as radioligand
Measurement: Ki = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.54, ALogP 5.14, HBA 4, HBD 2, PSA 48.49, QED 0.45
Compound (SMILES): O[C@H](COc1cccc2[nH]ccc12)CN1CCC(c2cc3cc(F)ccc3s2)CC1
InChIKey: FNTCSTKZNRZIQQ-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin [5-HT] reuptake site labeled with [3H]paroxetine as radioligand
Measurement: Ki = 11.81 nM (pChEMBL 7.929999828338623)
Descriptors: MW 424.54, ALogP 5.14, HBA 4, HBD 2, PSA 48.49, QED 0.45
Compound (SMILES): O[C@H](COc1cccc2[nH]ccc12)CN1CCC(c2cc3c(F)cccc3s2)CC1
InChIKey: PGLKHSLOMTWKLM-KRWDZBQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin [5-HT] reuptake site labeled with [3H]paroxetine as radioligand
Measurement: Ki = 15.89 nM (pChEMBL 7.800000190734863)
Descriptors: MW 424.54, ALogP 5.14, HBA 4, HBD 2, PSA 48.49, QED 0.45
Compound (SMILES): CCCn1c(=O)c2nc(C3CC3)[nH]c2n(CCC)c1=O
InChIKey: MQNGKZXCIMDJDW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- from Adenosine A2a receptor of rat striatal homogenate
Measurement: Ki = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 276.34, ALogP 1.58, HBA 5, HBD 1, PSA 72.68, QED 0.9
Compound (SMILES): CCC/C(=C1/N=C(c2ccc(Br)cc2)OC1=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YKFJRHPAYFCCSS-WMKNKADMSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of Enterococci faecalis methionyl-tRNA synthetase (EfMetRS)
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 569.46, ALogP 3.15, HBA 7, HBD 3, PSA 134.32, QED 0.31
Compound (SMILES): CCCn1c(=O)c2nc(C3CCC(N)CC3)[nH]c2n(CCC)c1=O
InChIKey: RDCNVAZBPBRDCZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor in human platelets
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 333.44, ALogP 1.69, HBA 6, HBD 2, PSA 98.7, QED 0.87
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCCC3C(=O)O)[nH]c2n(CCC)c1=O
InChIKey: SNLPCMKKVDHGMR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor in human platelets
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 362.43, ALogP 2.06, HBA 6, HBD 2, PSA 109.98, QED 0.82
Compound (SMILES): C/C(=C1/N=C(c2ccc(Br)cc2)OC1=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: ACKYJUCEEPBWJV-MSWATVTMSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of Enterococci faecalis methionyl-tRNA synthetase (EfMetRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 541.4, ALogP 2.37, HBA 7, HBD 3, PSA 134.32, QED 0.36
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N(C)C
InChIKey: QBQMXWZTRRWPGK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 70794.58 nM (pChEMBL 4.150000095367432)
Descriptors: MW 303.37, ALogP 1.32, HBA 7, HBD 2, PSA 99.52, QED 0.86
Compound (SMILES): CCC/C(=C1/N=C(c2ccc(Br)cc2)OC1=O)N1CC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: RHJZRYHUIOAIPC-XCAPMEMOSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of Enterococci faecalis methionyl-tRNA synthetase (EfMetRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 555.43, ALogP 2.76, HBA 7, HBD 3, PSA 134.32, QED 0.32
Compound (SMILES): C/C(=C1/N=C(c2ccc(Cl)cc2Cl)OC1=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: HPSQELPNVYWIJX-CMBLOLPWSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of Enterococci faecalis methionyl-tRNA synthetase (EfMetRS)
Measurement: IC50 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 531.4, ALogP 2.91, HBA 7, HBD 3, PSA 134.32, QED 0.37
Compound (SMILES): O=C(CCCN1CCC(c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: GOPOBAVSYNADGN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibitory concentration against rat striatal dopamine (D1) sensitive adenylate cyclase activity
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 325.43, ALogP 4.67, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): Cc1cc2cc(NC(=O)Nc3ccnc4ccccc34)ccc2n1C
InChIKey: WFPQOQLMQFSECW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 330.39, ALogP 4.68, HBA 3, HBD 2, PSA 58.95, QED 0.56
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1ccc(O)c(O)c1
InChIKey: CANOJKGQDCJDOX-VZUCSPMQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of polyGAT phosphorylation
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 297.27, ALogP 2.3, HBA 6, HBD 4, PSA 121.78, QED 0.3
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](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: QQEKQSBIEKQXQS-PSCZMIBCSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Radioligand displacement assay for the binding of [125I]Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to ABL SH2 domain
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 803.71, ALogP -1.13, HBA 11, HBD 11, PSA 361.46, QED 0.05
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)c1ccncc1
InChIKey: GSXJUGVSYFOKBS-GJZGRUSLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Compound was tested for its inhibitory activity against 92 kD gelatinase (MMP-9)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 372.45, ALogP 0.32, HBA 5, HBD 4, PSA 114.18, QED 0.5
Compound (SMILES): CCCn1c(=O)c2nc(C34CC5CC(CC(C5)C3)C4)[nH]c2n(CCC)c1=O
InChIKey: WCTROWWKIKVJMP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 370.5, ALogP 3.17, HBA 5, HBD 1, PSA 72.68, QED 0.88
Compound (SMILES): O[C@H](COc1cccc2[nH]ccc12)CN1CCC(c2cc3ccc(Cl)cc3s2)CC1
InChIKey: VIXFISWNURSZBU-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin [5-HT] reuptake site labeled with [3H]paroxetine as radioligand
Measurement: Ki = 13.96 nM (pChEMBL 7.860000133514404)
Descriptors: MW 441, ALogP 5.66, HBA 4, HBD 2, PSA 48.49, QED 0.41
Compound (SMILES): NNC(N)NCCCC(N)C(=O)O
InChIKey: HZCIHNGXBUXRHZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Compound was tested for its inhibitory activity against macrophage NO2- synthesis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 191.24, ALogP -2.53, HBA 6, HBD 6, PSA 139.42, QED 0.11
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccccc1Cl
InChIKey: NJPHTBIXEKQNKZ-YRNVUSSQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of HER1 autophosphorylation.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 314.73, ALogP 3.3, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1CC
InChIKey: FWGBYLOVKFIONM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from Escherichia coli
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 284.41, ALogP 2.92, HBA 4, HBD 2, PSA 77.82, QED 0.88
Compound (SMILES): O[C@H](COc1cccc2[nH]ccc12)CN1CCC(c2cc3cc(Cl)ccc3s2)CC1
InChIKey: XMUUFPCCGUSKJS-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin [5-HT] reuptake site labeled with [3H]paroxetine as radioligand
Measurement: Ki = 105.14 nM (pChEMBL 6.980000019073486)
Descriptors: MW 441, ALogP 5.66, HBA 4, HBD 2, PSA 48.49, QED 0.41
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCc1ccccc1
InChIKey: GWCNJMUSWLTSCW-SFQUDFHCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of polyGAT phosphorylation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 336.39, ALogP 3.14, HBA 4, HBD 3, PSA 93.35, QED 0.31
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCc1ccccc1
InChIKey: ZZQHNBGRWRQWFI-XNTDXEJSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of polyGAT phosphorylation
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 308.34, ALogP 2.36, HBA 4, HBD 3, PSA 93.35, QED 0.45
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@H]3[C@H](/C=C\[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: FMPNFDSPHNUFOS-LYTIHPTOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarine receptor (hM2) cloned in CHO cells
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 345.53, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): COc1ccc(Cc2cnc(N)nc2N)cc1OCc1ccccc1
InChIKey: XARRNBRDTOCYPU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DHFR)
Measurement: Ki = 143.4 nM (pChEMBL 6.840000152587891)
Descriptors: MW 336.4, ALogP 2.82, HBA 6, HBD 2, PSA 96.28, QED 0.72
Compound (SMILES): CCC(=O)OC1(c2ccccc2)CCN(CCCC(=O)c2ccc(F)cc2)C[C@H]1C
InChIKey: REXOMGWVBIKJKZ-OEPVSBQMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibitory concentration against rat striatal dopamine (D1) sensitive adenylate cyclase activity
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 411.52, ALogP 4.98, HBA 4, HBD 0, PSA 46.61, QED 0.45
Compound (SMILES): N#CC(C#N)=C1C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIKey: ZMYPWDDPVIUWHA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER14 (human EGFR overexpressing) cell proliferation.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 240.18, ALogP 1.35, HBA 5, HBD 1, PSA 119.82, QED 0.34
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CCC(c4cc5ccc(F)cc5s4)CC3)cccc2[nH]1
InChIKey: BAWIIQXSRNFJHB-FQEVSTJZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin [5-HT] reuptake site labeled with [3H]paroxetine as radioligand
Measurement: Ki = 11.27 nM (pChEMBL 7.949999809265137)
Descriptors: MW 438.57, ALogP 5.45, HBA 4, HBD 2, PSA 48.49, QED 0.42
Compound (SMILES): CN(Cc1ccncc1)c1ccc2c3c(cccc13)C(N)=N2
InChIKey: HYJQLWHIPFIAEG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory effect against recombinant human thymidylate synthase
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 288.35, ALogP 3.22, HBA 4, HBD 1, PSA 54.51, QED 0.8
Compound (SMILES): C[C@@H]1CN(CCCC(=O)c2ccc(F)cc2)CCC1(O)c1ccccc1
InChIKey: JKXPWDUACRNDOH-PLEWWHCXSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibitory concentration against rat striatal dopamine (D1) sensitive adenylate cyclase activity
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 355.45, ALogP 4.02, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): Cc1nc2ccc(NC(=O)Nc3ccnc4ccccc34)cc2o1
InChIKey: LJELORUYGJCWMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 318.34, ALogP 4.33, HBA 4, HBD 2, PSA 80.05, QED 0.58
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CCC(c4cc5cc(F)ccc5s4)CC3)cccc2[nH]1
InChIKey: WPCKJGIJFBQUPQ-FQEVSTJZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin [5-HT] reuptake site labeled with [3H]paroxetine as radioligand
Measurement: Ki = 5.27 nM (pChEMBL 8.279999732971191)
Descriptors: MW 438.57, ALogP 5.45, HBA 4, HBD 2, PSA 48.49, QED 0.42
Compound (SMILES): Cc1ccc(-c2cc(Cl)nc(N3CCN(C)CC3)n2)cc1
InChIKey: YNYKGQQIUNZMTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity 5-hydroxytryptamine 2A receptor of the rat brain cortex was assessed on the basis of their ability to displace [3H]ketanserin
Measurement: Ki = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 302.81, ALogP 2.86, HBA 4, HBD 0, PSA 32.26, QED 0.8
Compound (SMILES): N#CC(C#N)=C1CCc2cc(O)c(O)cc21
InChIKey: CDYLNUVNFDZTEB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER14 (human EGFR overexpressing) cell proliferation.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.21, ALogP 1.84, HBA 4, HBD 2, PSA 88.04, QED 0.51
Compound (SMILES): CCC(=O)OC1(c2ccccc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: HNNSFIPBXBSBPB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibitory concentration against rat striatal dopamine (D1) sensitive adenylate cyclase activity
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 397.49, ALogP 4.73, HBA 4, HBD 0, PSA 46.61, QED 0.48
Compound (SMILES): N#CC(C#N)=C1C(=O)Nc2ccccc21
InChIKey: IXRCJYBQPZJHRZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 195.18, ALogP 1.44, HBA 3, HBD 1, PSA 76.68, QED 0.5
Compound (SMILES): CN1CC(c2ccc(/N=N/c3ccccc3)cc2)CCC1=O
InChIKey: GUDNFCRTZUCEOP-FMQUCBEESA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against Steroid 5-alpha-reductase type 2
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 293.37, ALogP 4.44, HBA 3, HBD 0, PSA 45.03, QED 0.77
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3[C@@H](/C=C/[C@H]3CCC[C@H](C)N3C)[C@H]12
InChIKey: FMPNFDSPHNUFOS-HAHRSARXSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarine receptor (hM2) cloned in CHO cells
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 345.53, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@H]3[C@H](/C=C/[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: FMPNFDSPHNUFOS-YOASDKSVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarine receptor (hM2) cloned in CHO cells
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 345.53, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3[C@@H](/C=C\[C@H]3CCC[C@H](C)N3C)[C@H]12
InChIKey: FMPNFDSPHNUFOS-YOUYAXGRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarine receptor (hM2) cloned in CHO cells
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 345.53, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): COc1ccc(-c2c3n(c4c(=O)oc5cc(O)c(OC)cc5c24)CCc2c-3cc(OC)c(OC)c2OC)cc1O
InChIKey: NKDLSUHQYRACEX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against integrase as yield of terminal cleavage products
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 545.54, ALogP 5.09, HBA 10, HBD 2, PSA 121.75, QED 0.28
Compound (SMILES): COc1ccc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O
InChIKey: POCZBHBFCIWCCV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against integrase as yield of terminal cleavage products
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 499.48, ALogP 5.16, HBA 9, HBD 3, PSA 123, QED 0.28
Compound (SMILES): NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1/C=C1\N=C(c2ccc(Br)cc2)OC1=O
InChIKey: TWDDTXZAUZINQX-IVESEMPJSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of Enterococci faecalis methionyl-tRNA synthetase (EfMetRS)
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 527.38, ALogP 1.98, HBA 7, HBD 3, PSA 134.32, QED 0.37
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(NC(C)=O)c1CO
InChIKey: FGMLPHRAADCMBM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 315.38, ALogP 1.24, HBA 6, HBD 4, PSA 127.15, QED 0.66
Compound (SMILES): CN1CCN(c2nccc(-n3ccnc3)n2)CC1
InChIKey: SJXASEQOEUUBFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity 5-hydroxytryptamine 2A receptor of the rat brain cortex was assessed on the basis of their ability to displace [3H]ketanserin
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 244.3, ALogP 0.41, HBA 6, HBD 0, PSA 50.08, QED 0.77
Compound (SMILES): N=C(N)Nc1cc(C(=O)O)ccc1N1C(=O)CCC1CO
InChIKey: JKEFEWCCNRASGF-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against B/Lee/40 Influenza B Neuraminidase.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 292.3, ALogP 0.18, HBA 4, HBD 5, PSA 139.74, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)Nc2ccnc3ccccc23)cc1Cl
InChIKey: CKLLFJCTJGJATM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 327.77, ALogP 4.54, HBA 3, HBD 2, PSA 63.25, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c1csc([C@H](CC(C)C)NC(=O)OCc2ccccc2)n1
InChIKey: FNMSKYFYFLZDOO-DQEYMECFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: The apparent binding affinity against cathepsin B
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 609.75, ALogP 5.26, HBA 8, HBD 4, PSA 147.75, QED 0.19
Compound (SMILES): CN(Cc1ccnnc1)c1ccc2c3c(cccc13)C(N)=N2
InChIKey: NGCQLWAZSZHGJQ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory effect against recombinant human thymidylate synthase
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 289.34, ALogP 2.62, HBA 5, HBD 1, PSA 67.4, QED 0.8
Compound (SMILES): Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1
InChIKey: NTVMHTFWSNGDLC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DHFR)
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 306.37, ALogP 2.81, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3[C@@H](C#C[C@H]3CCC[C@H](C)N3C)[C@H]12
InChIKey: RQPHVQRRFIQPNU-PBEPXJRFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarine receptor (hM2) cloned in CHO cells
Measurement: Ki = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 343.51, ALogP 3.87, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC
InChIKey: ZQBULZYTDGUSSK-KRWDZBQOSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Binding affinity to GST-tagged PKCdelta expressed in Escherichia coli BL21(DE3) by fluorescence quenching
Measurement: EC50 = 16150 nM (pChEMBL 4.789999961853027)
Descriptors: MW 344.49, ALogP 4.15, HBA 5, HBD 1, PSA 72.83, QED 0.34
Compound (SMILES): CSc1ccc(NC(=O)Nc2ccnc3ccccc23)cc1
InChIKey: PTLRSCIOGAMWSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 309.39, ALogP 4.6, HBA 3, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): CS(=O)(=O)Oc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: LMWNROFCHOPQFZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 294.34, ALogP 0.57, HBA 7, HBD 2, PSA 121.19, QED 0.79
Compound (SMILES): CC(=O)N[C@@H]1[C@@H]([C@@H](O)[C@@H](O)CO)OC(C(=O)O)=C[C@H]1N=C(N)N
InChIKey: ARAIBEBZBOPLMB-JDHIKQJOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Compound was evaluated for inhibition of both influenza A and B neuraminidase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 332.31, ALogP -3.79, HBA 7, HBD 7, PSA 200.72, QED 0.19
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(CO)c1CO
InChIKey: AQPUXQDHDFBYAE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 288.35, ALogP 0.78, HBA 6, HBD 4, PSA 118.28, QED 0.65
Compound (SMILES): Nc1ncc(Cc2ccc(-c3ccccc3)cc2)c(N)n1
InChIKey: UVFCOEHLSTZCHI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Compound was tested for inhibition of Escherichia coli Dihydrofolate reductase.
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 276.34, ALogP 2.9, HBA 4, HBD 2, PSA 77.82, QED 0.77
Compound (SMILES): CN1CCN(c2nc(Cl)cc(-c3ccoc3)n2)CC1
InChIKey: ORJQSPXPOZMZHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity 5-hydroxytryptamine 2A receptor of the rat brain cortex was assessed on the basis of their ability to displace [3H]ketanserin
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 278.74, ALogP 2.14, HBA 5, HBD 0, PSA 45.4, QED 0.79
Compound (SMILES): N#CC(C#N)=C1C(=O)Nc2ccc(O)cc21
InChIKey: DVGOOYYUJBNLCS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 211.18, ALogP 1.15, HBA 4, HBD 2, PSA 96.91, QED 0.38
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C=C\[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: FMPNFDSPHNUFOS-IKYUPOPPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarine receptor (hM2) cloned in CHO cells
Measurement: Ki = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 345.53, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): Cc1nc2ccc(NC(=O)Nc3ccnc4cccnc34)cc2o1
InChIKey: AKMNUCBQGHFICM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 319.32, ALogP 3.72, HBA 5, HBD 2, PSA 92.94, QED 0.59
Compound (SMILES): CCC/C(=C1/N=C(c2ccc(Cl)cc2Cl)OC1=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YRTIMVMQGFBGMB-WMKNKADMSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of Enterococci faecalis methionyl-tRNA synthetase (EfMetRS)
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 559.45, ALogP 3.69, HBA 7, HBD 3, PSA 134.32, QED 0.32
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@H]3[C@H](C#C[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: RQPHVQRRFIQPNU-VOVZHTNUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarine receptor (hM2) cloned in CHO cells
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 343.51, ALogP 3.87, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1OS(C)(=O)=O
InChIKey: AAMMQVFLCXMBIO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 324.36, ALogP 0.58, HBA 8, HBD 2, PSA 130.42, QED 0.76
Compound (SMILES): N#CC(C#N)=C1C(=O)Nc2cc(O)c(O)cc21
InChIKey: VDKNKEFDJLIAPS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER14 (human EGFR overexpressing) cell proliferation.
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 227.18, ALogP 0.85, HBA 5, HBD 3, PSA 117.14, QED 0.26
Compound (SMILES): CCCn1c(=O)c2nc(C3CCC(C(=O)O)CC3)[nH]c2n(CCC)c1=O
InChIKey: ZVVKJJVTWDPGLA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor in human platelets
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 362.43, ALogP 2.06, HBA 6, HBD 2, PSA 109.98, QED 0.82
Compound (SMILES): CN1C(=O)CC[C@]2(C)c3ccc(/C=C/c4ccccc4)cc3CC[C@@H]12
InChIKey: YLMDSHIOZFJIOC-LZLPKMGPSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity against Steroid 5-alpha-reductase type 2 as [3H]T to [3H]-DHT conversion human prostate nuclear membrane
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 331.46, ALogP 4.68, HBA 1, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CS(=O)(=O)Oc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: FKTRXRCVRZPVFR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 294.34, ALogP 0.57, HBA 7, HBD 2, PSA 121.19, QED 0.79
Compound (SMILES): Cc1cc(CN(C)c2ccc3c4c(cccc24)C(N)=N3)ccn1
InChIKey: COZFDBGZFLZZCI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory effect against recombinant human thymidylate synthase
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 302.38, ALogP 3.53, HBA 4, HBD 1, PSA 54.51, QED 0.8
Compound (SMILES): COc1ccc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4c(OC)c(OC)c(OC)cc4c23)cc1O
InChIKey: WIDPXKJPGQIMKM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against integrase as yield of terminal cleavage products
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 543.53, ALogP 5.47, HBA 10, HBD 2, PSA 121.23, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc(C(=O)O)cc1NC(=N)N
InChIKey: UDQJOWCVSMIZJP-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against B/Lee/40 Influenza B Neuraminidase.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 236.23, ALogP 0.65, HBA 3, HBD 5, PSA 128.3, QED 0.39
Compound (SMILES): CN(C)c1ccc(NC(=O)Nc2ccnc3ccccc23)cc1
InChIKey: CRTXPQDZWFXRRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 306.37, ALogP 3.94, HBA 3, HBD 2, PSA 57.26, QED 0.77
Compound (SMILES): O=C(O)c1ccc2c(c1)CCc1cc(/C=C/c3ccccc3)ccc1-2
InChIKey: PERKUVCVLQRWJD-VOTSOKGWSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against Steroid 5-alpha-reductase type 2
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 326.39, ALogP 5.32, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](C#C[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: RQPHVQRRFIQPNU-DEPSAMCGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarine receptor (hM2) cloned in CHO cells
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 343.51, ALogP 3.87, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): COc1ccc2cc(C3CCN(C[C@H](O)COc4cccc5[nH]ccc45)CC3)sc2c1
InChIKey: DERHXBLKPZEOPV-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter labeled with [3H]paroxetine as radioligand
Measurement: Ki = 68.67 nM (pChEMBL 7.159999847412109)
Descriptors: MW 436.58, ALogP 5.01, HBA 5, HBD 2, PSA 57.72, QED 0.43
Compound (SMILES): CN1CC(c2ccc(/C=C/c3ccccc3)cc2)CCC1=O
InChIKey: DZSINVCETJXSLF-BQYQJAHWSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against Steroid 5-alpha-reductase type 2
Measurement: IC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 291.39, ALogP 4.19, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): Nc1ncc(Cc2ccc3c(c2)OCO3)c(N)n1
InChIKey: YBIRDHJXPIORJB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 244.25, ALogP 0.96, HBA 6, HBD 2, PSA 96.28, QED 0.82
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3C(=O)O)[nH]c2n(CCC)c1=O
InChIKey: JFTHJBIEDWJANN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor in human platelets
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 348.4, ALogP 1.67, HBA 6, HBD 2, PSA 109.98, QED 0.83
Compound (SMILES): CCCn1c(=O)c2nc(C3CCC(C(=O)N(C)CCN(C)C)CC3)[nH]c2n(CCC)c1=O
InChIKey: VADKLJKKGYYWKJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor in human platelets
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 446.6, ALogP 2, HBA 7, HBD 1, PSA 96.23, QED 0.64
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3C(=O)N(C)CCN(C)C)[nH]c2n(CCC)c1=O
InChIKey: AMDKNJXHYHSSLT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor in human platelets
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 432.57, ALogP 1.61, HBA 7, HBD 1, PSA 96.23, QED 0.65
Compound (SMILES): COc1cccc2cc(C3CCN(C[C@H](O)COc4cccc5[nH]ccc45)CC3)sc12
InChIKey: PADYMYCKDVBYAD-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter labeled with [3H]paroxetine as radioligand
Measurement: Ki = 94.32 nM (pChEMBL 7.03000020980835)
Descriptors: MW 436.58, ALogP 5.01, HBA 5, HBD 2, PSA 57.72, QED 0.43
Compound (SMILES): Cc1ccc(-c2cc(N3CCN(C)CC3)nc(Cl)n2)cc1
InChIKey: LZMPEPYRADLQPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity at 5-hydroxytryptamine 2A receptor of the rat brain cortex was assessed on the basis of their ability to displace [3H]ketanserin
Measurement: Ki = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 302.81, ALogP 2.86, HBA 4, HBD 0, PSA 32.26, QED 0.8
Compound (SMILES): CN1CCN(c2cc(-c3ccco3)nc(Cl)n2)CC1
InChIKey: XKNBBSVMSATHSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity at 5-hydroxytryptamine 2A receptor of the rat brain cortex was assessed on the basis of their ability to displace [3H]ketanserin
Measurement: Ki = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 278.74, ALogP 2.14, HBA 5, HBD 0, PSA 45.4, QED 0.79
Compound (SMILES): CN1CCN(c2cc(-c3cccs3)nc(Cl)n2)CC1
InChIKey: HSGICEXNSRFMPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity at 5-hydroxytryptamine 2A receptor of the rat brain cortex was assessed on the basis of their ability to displace [3H]ketanserin
Measurement: Ki = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 294.81, ALogP 2.61, HBA 5, HBD 0, PSA 32.26, QED 0.8
Compound (SMILES): COc1ccc(-c2c3n(c4c(=O)oc5cc(OS(=O)(=O)[O-])c(OC)cc5c24)CCc2cc(OC)c(OC)cc2-3)cc1O.[Na+]
InChIKey: RTTUGKXUMRZYFZ-UHFFFAOYSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against integrase as yield of terminal cleavage products
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 595.58, ALogP 4.56, HBA 11, HBD 2, PSA 155.89, QED 0.2
Compound (SMILES): COc1ccc(-c2c3n(c4c(=O)oc5cc(OS(=O)(=O)[O-])c(OC)cc5c24)C(O)Cc2c-3cc(OC)c(OC)c2OC)cc1O.[Na+]
InChIKey: VRNXXVRIQOAXDI-UHFFFAOYSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against integrase as yield of terminal cleavage products
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 641.61, ALogP 4.06, HBA 13, HBD 3, PSA 185.35, QED 0.16
Compound (SMILES): Cc1ccc2c3c(ccc(N(C)Cc4ccncc4)c13)N=C2N
InChIKey: GLAAJJXPUUQAKL-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory effect against recombinant human thymidylate synthase
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 302.38, ALogP 3.53, HBA 4, HBD 1, PSA 54.51, QED 0.8
Compound (SMILES): N#CC(C#N)=C(N)/C(C#N)=C/c1ccc2[nH]ccc2c1
InChIKey: CMMDWEJTQUTCKG-WUXMJOGZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 259.27, ALogP 2.33, HBA 4, HBD 2, PSA 113.18, QED 0.64
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C/CCCCCCCC
InChIKey: AFSHUZFNMVJNKX-BIJVAZSDSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Ability to displace bound [20-3H]-PDBU from a recombinant single isozyme (PKCalpha) in the presence of phosphatidylserine
Measurement: Ki = 87.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 621, ALogP 11.51, HBA 5, HBD 1, PSA 72.83, QED 0.04
Compound (SMILES): N#CC(C#N)=Cc1cccnc1
InChIKey: JMPHHFYSCUHMAL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 155.16, ALogP 1.51, HBA 3, HBD 0, PSA 60.47, QED 0.58
Compound (SMILES): CCN(CC)c1ccc(NC(=O)Nc2ccnc3ccccc23)cc1
InChIKey: HVNBQPSCSHFXFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 334.42, ALogP 4.73, HBA 3, HBD 2, PSA 57.26, QED 0.71
Compound (SMILES): COc1ccc(Cc2cnc(N)nc2N)cc1OS(C)(=O)=O
InChIKey: WKFJKDHKBGEBJS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 324.36, ALogP 0.58, HBA 8, HBD 2, PSA 130.42, QED 0.76
Compound (SMILES): NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCN1/C=C1\N=C(c2ccc(Cl)cc2Cl)OC1=O
InChIKey: DEGVHTQFXXXPCN-NLLZAZKPSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of Enterococci faecalis methionyl-tRNA synthetase (EfMetRS)
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 503.34, ALogP 2.13, HBA 7, HBD 3, PSA 134.32, QED 0.39
Compound (SMILES): CCCCCCCCOc1cc(Cc2cnc(N)nc2N)ccc1OC
InChIKey: BCTIZROECMPNBY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 358.49, ALogP 3.98, HBA 6, HBD 2, PSA 96.28, QED 0.59
Compound (SMILES): Oc1cccc2cc(C3CCN(C[C@H](O)COc4cccc5[nH]ccc45)CC3)sc12
InChIKey: LKRVLHRSQXBLNK-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin [5-HT] reuptake site labeled with [3H]paroxetine as radioligand
Measurement: Ki = 37.16 nM (pChEMBL 7.429999828338623)
Descriptors: MW 422.55, ALogP 4.71, HBA 5, HBD 3, PSA 68.72, QED 0.42
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)c1cn[nH]c1
InChIKey: NFKWBXMFQBYEHG-STQMWFEESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Compound was tested for its inhibitory activity against 92 kD gelatinase (MMP-9)
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 361.43, ALogP -0.35, HBA 5, HBD 5, PSA 129.97, QED 0.41
Compound (SMILES): Oc1cccc2c1CC[C@@H]1NCCC[C@@H]21
InChIKey: RWDHALOKAOEZPC-JQWIXIFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 203.28, ALogP 2.17, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): Oc1ccc2c(c1)C1CCCNC1CC2
InChIKey: IETCXPRUYLQUEH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 203.28, ALogP 2.17, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCN1/C=C1\N=C(c2ccc(Br)cc2)OC1=O
InChIKey: NIZUASDYXIRVRV-ZSCLYBAYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of Enterococci faecalis methionyl-tRNA synthetase (EfMetRS)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 513.35, ALogP 1.59, HBA 7, HBD 3, PSA 134.32, QED 0.38
Compound (SMILES): CN1CCN(c2cc(-n3ccnc3)ncn2)CC1
InChIKey: IYZHTMUYJMWCCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity at 5-hydroxytryptamine 2A receptor of the rat brain cortex was assessed on the basis of their ability to displace [3H]ketanserin
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 244.3, ALogP 0.41, HBA 6, HBD 0, PSA 50.08, QED 0.77
Compound (SMILES): NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1/C(=C1\N=C(c2ccc(Br)cc2)OC1=O)c1ccccc1
InChIKey: PDJUHGYUPWOLMA-AFRYVWSKSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of Enterococci faecalis methionyl-tRNA synthetase (EfMetRS)
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 603.47, ALogP 3.5, HBA 7, HBD 3, PSA 134.32, QED 0.27
Compound (SMILES): NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1/C(=C1\N=C(c2ccc(Cl)cc2Cl)OC1=O)c1ccccc1
InChIKey: HKFTVJKPJYNBRB-AFRYVWSKSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of Enterococci faecalis methionyl-tRNA synthetase (EfMetRS)
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 593.47, ALogP 4.05, HBA 7, HBD 3, PSA 134.32, QED 0.27
Compound (SMILES): O[C@H](COc1cccc2[nH]ccc12)CN1CCC(c2cc3ccccc3s2)CC1
InChIKey: YVOIIEQOIZEGMN-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin [5-HT] reuptake site labeled with [3H]paroxetine as radioligand
Measurement: Ki = 16.75 nM (pChEMBL 7.78000020980835)
Descriptors: MW 406.55, ALogP 5, HBA 4, HBD 2, PSA 48.49, QED 0.47
Compound (SMILES): COc1cccc2sc(C3CCN(C[C@H](O)COc4cccc5[nH]ccc45)CC3)cc12
InChIKey: XTXWKNNMEGRBTM-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin [5-HT] reuptake site labeled with [3H]paroxetine as radioligand
Measurement: Ki = 12.63 nM (pChEMBL 7.900000095367432)
Descriptors: MW 436.58, ALogP 5.01, HBA 5, HBD 2, PSA 57.72, QED 0.43
Compound (SMILES): Cc1cccc2sc(C3CCN(C[C@H](O)COc4cccc5[nH]ccc45)CC3)cc12
InChIKey: UWNRSBXJNBDEPS-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin [5-HT] reuptake site labeled with [3H]paroxetine as radioligand
Measurement: Ki = 3.69 nM (pChEMBL 8.430000305175781)
Descriptors: MW 420.58, ALogP 5.31, HBA 4, HBD 2, PSA 48.49, QED 0.44
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C
InChIKey: PFGWGEPQIUAZME-NXSMLHPHSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 912.06, ALogP -2.3, HBA 12, HBD 13, PSA 355.05, QED 0.03
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)c1ccc2[nH]nnc2c1
InChIKey: IQTIGUJOCAYBRM-HOTGVXAUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Compound was tested for its inhibitory activity against 92 kD gelatinase (MMP-9)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 412.48, ALogP 0.2, HBA 6, HBD 5, PSA 142.86, QED 0.34
Compound (SMILES): CN1CCN(c2nc(Cl)cc(-c3cccs3)n2)CC1
InChIKey: JOGIFICSDLMGIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity at 5-hydroxytryptamine 2A receptor of the rat brain cortex was assessed on the basis of their ability to displace [3H]ketanserin
Measurement: Ki = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 294.81, ALogP 2.61, HBA 5, HBD 0, PSA 32.26, QED 0.8
Compound (SMILES): NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1/C=C1\N=C(c2ccc(Cl)cc2Cl)OC1=O
InChIKey: VZAJZSFYWRYCAG-IRHGGOMRSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of Enterococci faecalis methionyl-tRNA synthetase (EfMetRS)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 517.37, ALogP 2.52, HBA 7, HBD 3, PSA 134.32, QED 0.38
Compound (SMILES): CC/C(=C1/N=C(c2ccc(Br)cc2)OC1=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: GKGJGADBSLAYAC-XCAPMEMOSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of Enterococci faecalis methionyl-tRNA synthetase (EfMetRS)
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 555.43, ALogP 2.76, HBA 7, HBD 3, PSA 134.32, QED 0.34