lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])C2C(=O)CC2S1(=O)=O.[Na+]
InChIKey: HPQRCMNYRXAPAT-LKAPOUHFSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against Beta-lactamase from Bacillus sp. using penicillin G as substrate
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 299.31, ALogP -0.88, HBA 7, HBD 1, PSA 119.22, QED 0.77
Compound (SMILES): CN(CCc1ccccc1)C(=O)C(C)(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: RWYRVKCRGAUKIQ-AOLJIALFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 513.68, ALogP 5.72, HBA 3, HBD 2, PSA 74.43, QED 0.4
Compound (SMILES): COC(=O)/C=C/C(=O)N[C@H](COC(=O)C(C)(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)c1ccccc1
InChIKey: MFYHKHMJARAMQL-WDRSWPDNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 627.74, ALogP 5.15, HBA 7, HBD 3, PSA 135.82, QED 0.15
Compound (SMILES): COC(=O)CCC(=O)N[C@H](COC(=O)C(C)(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)c1ccccc1
InChIKey: RVMSLKHCJCQTHA-NOAZDGRDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 629.75, ALogP 5.37, HBA 7, HBD 3, PSA 135.82, QED 0.18
Compound (SMILES): CCOC(=O)CCC(=O)N(CCc1ccccc1)CC(C)(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: JRXYZCFKDGHIAZ-GRYPVRQWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 613.8, ALogP 6.43, HBA 5, HBD 2, PSA 100.73, QED 0.22
Compound (SMILES): O=C(CC1Sc2ccccc2NC1=O)NOCc1ccccc1
InChIKey: DMVOUVDUPNJQKQ-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 328.39, ALogP 2.74, HBA 4, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): O=CN(O)CC1Sc2ccccc2NC1=O
InChIKey: HDJMBYXACINSRS-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 238.27, ALogP 0.95, HBA 4, HBD 2, PSA 69.64, QED 0.47
Compound (SMILES): O=C(CC1Cc2ccccc2N(CC2CC2)C1=O)NO
InChIKey: FSKLHYCOIWIGEA-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 274.32, ALogP 1.5, HBA 3, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): C=CCN1CCc2c(cc(O)c(O)c2Br)[C@@H](c2ccccc2)C1
InChIKey: KKZGFVAZUKHFAC-MRXNPFEDSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 374.28, ALogP 4.04, HBA 3, HBD 2, PSA 43.7, QED 0.63
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3ccc(Br)cc3)CC2)c2ccc(F)cc2)cc1
InChIKey: ZAHWWNVXUBSWJT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity at rat dopamine transporter using [125I]RTI-55 displacement.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 500.43, ALogP 7.14, HBA 2, HBD 0, PSA 12.47, QED 0.33
Compound (SMILES): C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccccc2)C1
InChIKey: HJWHHQIVUHOBQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 23280.9 nM (pChEMBL 4.630000114440918)
Descriptors: MW 329.83, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](N)[C@@H](C)CC)CCC(=O)NC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: RJRBRCCJETZJLT-VHUVHYDGSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human NPY Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ assessed as induction of calcium mobilization by aequorin luminescence assay
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 2352.78
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](N)[C@@H](C)CC)CCC(=O)NC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: QLURDGGBKPAJIO-PDXFEYFSSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity for cloned Y1 receptor using [125I]PYY as radioligand
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 2324.82
Compound (SMILES): O=C1Nc2ccccc2SC1CNO
InChIKey: KNBSCUOXGRMZPK-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 210.26, ALogP 1.08, HBA 4, HBD 3, PSA 61.36, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@@H](CO[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O)C(=O)N[C@H](CCC(=O)O)C(=O)NC
InChIKey: AMQIBXWOWKDTLX-YCTXLLNISA-N
Target: E-selectin (SINGLE PROTEIN), Mus musculus
UniProt: Q00690
Assay: Evaluated for the inhibitory activity against Selectin E
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 828.19, ALogP 7.21, HBA 9, HBD 7, PSA 203.75, QED 0.03
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)Cc1ccccc1)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: KZAXYDRLQGEYNI-ZEWZGCCISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 515.65, ALogP 4.35, HBA 4, HBD 4, PSA 103.45, QED 0.34
Compound (SMILES): Cc1nc2ccc(N(Cc3ccccc3)C(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: FEWXOPDQNUMGCM-UHFFFAOYSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01015
Assay: Binding affinity to AT2 in rat brain
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 603.69, ALogP 6.45, HBA 7, HBD 1, PSA 109.66, QED 0.21
Compound (SMILES): CCc1nc2ccc(N(Cc3ccccc3Cl)C(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: YLFJVEHAPQRFDF-UHFFFAOYSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01015
Assay: Binding affinity to AT2 in rat brain
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 652.16, ALogP 7.35, HBA 7, HBD 1, PSA 109.66, QED 0.17
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NCc1ccc(C#N)cc1)CC2
InChIKey: PEHBKWRZINGKCK-QFIPXVFZSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 488.61, ALogP 5.11, HBA 7, HBD 1, PSA 80.58, QED 0.46
Compound (SMILES): N#Cc1cccnc1N1CCN(CCCCN2C(=O)CC(c3ccccc3)(c3ccccc3)C2=O)CC1
InChIKey: SITHJHTXKROCJG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat corpus striatum by displacing [3H]-spiperone.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 493.61, ALogP 3.6, HBA 6, HBD 0, PSA 80.54, QED 0.35
Compound (SMILES): O=C1CC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: MWYWEZQRISXVNW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat corpus striatum by displacing [3H]-spiperone.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 524.69, ALogP 4.94, HBA 6, HBD 0, PSA 56.75, QED 0.24
Compound (SMILES): COc1cccc(-c2cc(=O)c3ccccc3o2)c1N
InChIKey: QFWCYNPOPKQOKV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 phosphorylation by activated human recombinant Raf
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.28, ALogP 3.05, HBA 4, HBD 1, PSA 65.46, QED 0.72
Compound (SMILES): CCc1nc2ccc(N(Cc3ccccc3)C(=O)c3ccncc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: SSRRAMNPXQVYMU-UHFFFAOYSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01015
Assay: Binding affinity to AT2 in rat brain
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 618.7, ALogP 6.1, HBA 8, HBD 1, PSA 122.55, QED 0.21
Compound (SMILES): CCc1nc2ccc(N(Cc3ccccc3)C(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OWDDEEYXFQMTKC-UHFFFAOYSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01015
Assay: Binding affinity to AT2 in rat brain
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 617.71, ALogP 6.7, HBA 7, HBD 1, PSA 109.66, QED 0.19
Compound (SMILES): CCc1nc2ccc(N(CC=C(C)C)C(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ALZKZYQRFDKNDI-UHFFFAOYSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01015
Assay: Binding affinity to AT2 in rat brain
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 595.71, ALogP 6.47, HBA 7, HBD 1, PSA 109.66, QED 0.19
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: IFYLTXNCFVRALQ-OALUTQOASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 440.48, ALogP 2.78, HBA 5, HBD 3, PSA 130.16, QED 0.32
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3ccc(I)cc3)CC2)c2ccc(F)cc2)cc1
InChIKey: NDGDCGDWGLUYKA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity at rat dopamine transporter using [125I]RTI-55 displacement.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 547.43, ALogP 6.98, HBA 2, HBD 0, PSA 12.47, QED 0.28
Compound (SMILES): Fc1ccc(CN2CCC(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: JZJFVHHIWMRMJW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity at rat dopamine transporter using [125I]RTI-55 displacement.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 439.52, ALogP 6.51, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): C=CCN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1
InChIKey: QBUVZVXIRYFENV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]-SCH- 23390 (0.3 nM) from dopamine receptor D1 in crude membrane fraction of rat brain corpus striatum
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 295.38, ALogP 3.27, HBA 3, HBD 2, PSA 43.7, QED 0.67
Compound (SMILES): CC1(c2ccc(F)cc2)CC(=O)N(CCN2CCN(c3ncccn3)CC2)C1=O
InChIKey: MYWHNQVWNJFKEM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat corpus striatum by displacing [3H]-spiperone.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.45, ALogP 1.45, HBA 6, HBD 0, PSA 69.64, QED 0.71
Compound (SMILES): CC1(c2ccc(F)cc2)CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C1=O
InChIKey: ZFSXTHDCRMCHDS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat corpus striatum by displacing [3H]-spiperone.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 425.51, ALogP 2.23, HBA 6, HBD 0, PSA 69.64, QED 0.5
Compound (SMILES): Oc1ccc(/N=N/c2ccc(Br)cc2)cc1
InChIKey: YEBZABRSUREBDG-CCEZHUSRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.12, ALogP 4.57, HBA 3, HBD 1, PSA 44.95, QED 0.8
Compound (SMILES): COc1ccc(CN[C@H]2CCc3cc(OC)c(OC)c(OC)c3-c3ccc(SC)c(=O)cc32)c(OC)c1OC
InChIKey: IBYUPDOODPVKHJ-NRFANRHFSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 553.68, ALogP 5.26, HBA 9, HBD 1, PSA 84.48, QED 0.34
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIKey: YNBOYTXJMIRRSS-GOTSBHOMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 0.2951 nM (pChEMBL 9.529999732971191)
Descriptors: MW 488.52, ALogP 3.75, HBA 5, HBD 3, PSA 130.16, QED 0.29
Compound (SMILES): Oc1ccc(C(=Cc2ccccc2)c2ccc(O)cc2)cc1
InChIKey: CKNFKDYCAQZYBQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antiestrogenic activity in MCF-7-2a cells as concentration required to reduce estradiol effect by 50%
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 288.35, ALogP 4.69, HBA 2, HBD 2, PSA 40.46, QED 0.69
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1C[C@@H](C2CCCCC2)C[C@H]1C(=O)O
InChIKey: FKYBDZSZSPXNKE-SDHOMARFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung angiotensin I converting enzyme (ACE) using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 522.62, ALogP 4.59, HBA 5, HBD 3, PSA 130.16, QED 0.24
Compound (SMILES): N#Cc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: KSNRMBXMKXZRBH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity at rat dopamine transporter using [125I]RTI-55 displacement.
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 410.56, ALogP 5.97, HBA 3, HBD 0, PSA 36.26, QED 0.46
Compound (SMILES): FC(F)(F)c1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: UDMSYRXZKGVFNA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity at rat dopamine transporter using [125I]RTI-55 displacement.
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 453.55, ALogP 7.11, HBA 2, HBD 0, PSA 12.47, QED 0.36
Compound (SMILES): Oc1cc2c(cc1O)[C@H](c1ccccc1)CNCC2
InChIKey: JUDKOGFHZYMDMF-AWEZNQCLSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 255.32, ALogP 2.38, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)s1
InChIKey: GMFHJKFOVOFXCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 593.64, ALogP 0.14, HBA 12, HBD 6, PSA 228.38, QED 0.14
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc2s1
InChIKey: QTRPSCXVKWWSNO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 604.62, ALogP -1.87, HBA 12, HBD 6, PSA 261.07, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: ZPMBSIXINYNCIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 561.57, ALogP -2.81, HBA 10, HBD 6, PSA 248.18, QED 0.1
Compound (SMILES): CC1(c2ccc(F)cc2)CC(=O)N(CCCCN2CCN(c3nsc4ccccc34)CC2)C1=O
InChIKey: QJJHAAPWLZCIHS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat corpus striatum by displacing [3H]-spiperone.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 480.61, ALogP 4.05, HBA 6, HBD 0, PSA 56.75, QED 0.38
Compound (SMILES): O=C(CC1Sc2ccccc2N(CC(=O)Nc2cc(F)ccc2F)C1=O)NO
InChIKey: HBZIXPDNOUXAQJ-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 407.4, ALogP 2.31, HBA 5, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(O)CCCc1ccccc1
InChIKey: IMNXPAFDSNRFEJ-FKMKQNPPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 500.68, ALogP 6.4, HBA 3, HBD 3, PSA 74.35, QED 0.32
Compound (SMILES): CC1(c2ccc(F)cc2)CC(=O)N(CCCCN2CCN(c3ncccc3C#N)CC2)C1=O
InChIKey: NSYFXMURKJWXBZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat corpus striatum by displacing [3H]-spiperone.
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 449.53, ALogP 2.71, HBA 6, HBD 0, PSA 80.54, QED 0.48
Compound (SMILES): CC1(c2ccc(F)cc2)CC(=O)N(CCCN2CCN(c3ncccn3)CC2)C1=O
InChIKey: MAMCILWMZSICJV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat corpus striatum by displacing [3H]-spiperone.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.48, ALogP 1.84, HBA 6, HBD 0, PSA 69.64, QED 0.68
Compound (SMILES): CC1(C)CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C(=O)C1
InChIKey: QOIGKGMMAGJZNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-hydroxy-2-(di-n-propylamino) tetralin binding from 5-hydroxytryptamine 1A receptor site in rat brain hippocampus
Measurement: Ki = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 359.47, ALogP 1.55, HBA 6, HBD 0, PSA 69.64, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: SOXZXITXFAWHRC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity at rat dopamine transporter using [125I]RTI-55 displacement.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 430.55, ALogP 6, HBA 4, HBD 0, PSA 55.61, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)c(I)c1
InChIKey: ZPJQEBKYZLDBKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 572.33, ALogP -1.27, HBA 8, HBD 5, PSA 207.64, QED 0.18
Compound (SMILES): CC(C(N)=O)N1C(=O)C(CC(=O)NO)Sc2ccccc21
InChIKey: YXBYJUJBZWKXTN-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 309.35, ALogP 0.26, HBA 5, HBD 3, PSA 112.73, QED 0.55
Compound (SMILES): NC(=O)CN1C(=O)C(CC(=O)NO)Sc2ccccc21
InChIKey: AWDOSWMBHGGYOW-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 295.32, ALogP -0.13, HBA 5, HBD 3, PSA 112.73, QED 0.53
Compound (SMILES): C[C@H](O)c1nccc(N2[C@H](C)CN(c3ccnc([C@@H](C)O)n3)C[C@@H]2C)n1
InChIKey: ATNZXIACLONSSN-RQJABVFESA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: In vitro inhibition against human recombinant Sorbitol dehydrogenase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 358.45, ALogP 1.48, HBA 8, HBD 2, PSA 98.5, QED 0.85
Compound (SMILES): CC(CCCCc1ccccc1)(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: HJWDJTOGNAACSO-NVIGMQELSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 8690 nM (pChEMBL 5.059999942779541)
Descriptors: MW 484.68, ALogP 7.43, HBA 2, HBD 2, PSA 54.12, QED 0.31
Compound (SMILES): CC(/C=C/CCc1ccccc1)(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: IKKQWXRIVFOFKI-BQNBMFHUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 482.67, ALogP 7.21, HBA 2, HBD 2, PSA 54.12, QED 0.33
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)OCCc1ccccc1
InChIKey: JTZTWVQPZYUTFD-QYEPPTMMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 500.64, ALogP 5.81, HBA 4, HBD 2, PSA 80.42, QED 0.38
Compound (SMILES): Cc1ccc(C(O)c2nc3c(cc2C)CCCCC3)cc1
InChIKey: KLGYQZZTJRHYIN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: 5-lipoxygenase inhibitory activity against rat polymorphonuclear leucocytes from female wistar rat, by using LTB4. 
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 281.4, ALogP 4.05, HBA 2, HBD 1, PSA 33.12, QED 0.84
Compound (SMILES): O=C(CC1C=Cc2ccccc2NC1=O)NO
InChIKey: YOIMZLWGIMYVAP-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 232.24, ALogP 1.16, HBA 3, HBD 3, PSA 78.43, QED 0.53
Compound (SMILES): CCc1nc2ccc(N(Cc3ccccc3)C(=O)OCC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QVBVXALYRDHJNG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125 I]Sar1Ile8-AII from type 1 Angiotensin II receptor of rabbit aorta membrane
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 613.72, ALogP 6.65, HBA 8, HBD 1, PSA 118.89, QED 0.18
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)c(Cl)c1Cl
InChIKey: MUIYQCXBTUDWMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 594.41, ALogP -1.92, HBA 10, HBD 6, PSA 267.8, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)c(Br)c1
InChIKey: KSQZUQOMOBLSQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 525.33, ALogP -1.11, HBA 8, HBD 5, PSA 207.64, QED 0.21
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(/C=C/C(=O)NC1CCCCNC1=O)Cc1ccc(Cl)cc1
InChIKey: ATMHFQDWDFHUDF-MDZDMXLPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro inhibition of [3H]Sar9-substance P binding to Tachykinin receptor 1 in bovine retinal membranes
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 589.96, ALogP 5.4, HBA 3, HBD 2, PSA 78.51, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: VDCQRGADIMUOMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 562.56, ALogP -2.98, HBA 11, HBD 7, PSA 260.21, QED 0.08
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1C[C@@H](c2ccccc2)C[C@H]1C(=O)O
InChIKey: UFLPIELGAQYNCT-SDHOMARFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 0.1318 nM (pChEMBL 9.880000114440918)
Descriptors: MW 516.58, ALogP 4.18, HBA 5, HBD 3, PSA 130.16, QED 0.25
Compound (SMILES): O=C1CC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: IFVHVXAOZIGOLZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat corpus striatum by displacing [3H]-spiperone.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 469.59, ALogP 3.12, HBA 6, HBD 0, PSA 69.64, QED 0.37
Compound (SMILES): C[C@@H]1CN(c2ccnc([C@@H](C)O)n2)C[C@H](C)N1c1ccnc([C@@H](C)O)n1
InChIKey: ATNZXIACLONSSN-XJFOESAGSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: In vitro inhibition against human recombinant sorbitol dehydrogenase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 358.45, ALogP 1.48, HBA 8, HBD 2, PSA 98.5, QED 0.85
Compound (SMILES): CC(O)c1nccc(N2C[C@@H](C)N(c3ccnc(C(C)O)n3)[C@@H](C)C2)n1
InChIKey: ATNZXIACLONSSN-VTXSZYRJSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: In vitro inhibition against human recombinant Sorbitol dehydrogenase
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 358.45, ALogP 1.48, HBA 8, HBD 2, PSA 98.5, QED 0.85
Compound (SMILES): O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc2N1
InChIKey: LTKOVYPSNBPPDB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]NPA from rat brain Dopamine receptor D2
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 378.5, ALogP 3.16, HBA 5, HBD 1, PSA 48.47, QED 0.76
Compound (SMILES): CONC(=O)CC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(N)C1O
InChIKey: GCRUFYYUXZLNLH-UHFFFAOYSA-N
Target: Acyl-protein thioesterase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70470
Assay: In vitro inhibition of lysosomal phospholipase activity for release of labeled lysophosphatidylcholine
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 540.57, ALogP -7.25, HBA 16, HBD 11, PSA 306.5, QED 0.13
Compound (SMILES): O=C(CC1Sc2c(Br)cccc2NC1=O)NO
InChIKey: DSNUIOVYLBFSNK-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 317.16, ALogP 1.76, HBA 4, HBD 3, PSA 78.43, QED 0.57
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)C(CC(=O)NO)Sc2ccccc21
InChIKey: UKQILYFNJNVXDG-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 336.41, ALogP 2, HBA 5, HBD 2, PSA 86.71, QED 0.65
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)s1
InChIKey: GRMCPBPSVHZQFB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 522.57, ALogP 0.63, HBA 11, HBD 5, PSA 199.28, QED 0.22
Compound (SMILES): O=C(CC1Sc2ccccc2N(CC(=O)N2CCCC2)C1=O)NO
InChIKey: UWTTTWMNXVJWFN-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 349.41, ALogP 1.01, HBA 5, HBD 2, PSA 89.95, QED 0.63
Compound (SMILES): O=c1c(-c2ccc(O)cc2)c(Sc2ccc(O)cc2)oc2cc(O)ccc12
InChIKey: LEPQJMJRRWZPKD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for Estrogen receptor alpha
Measurement: EC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 378.4, ALogP 4.73, HBA 6, HBD 3, PSA 90.9, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)CNCCNCC(=O)O
InChIKey: CFEYCFUMEMKVLP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 330.37, ALogP -1.46, HBA 6, HBD 5, PSA 150.62, QED 0.35
Compound (SMILES): CCOc1ccccc1Nc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2
InChIKey: KYIFLOPDOFFVMU-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.44, ALogP 3.63, HBA 7, HBD 1, PSA 74.61, QED 0.69
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)NC(=O)C(CO)Cc1ccccc1)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: CVSZKOWGWJDIKP-ZEWZGCCISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 515.65, ALogP 4.55, HBA 4, HBD 4, PSA 103.45, QED 0.31
Compound (SMILES): CCSCC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(N)C1O
InChIKey: LTFDOOCCMATHLY-UHFFFAOYSA-N
Target: Acyl-protein thioesterase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70470
Assay: In vitro inhibition of lysosomal phospholipase activity for release of labeled lysophosphatidylcholine
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 527.64, ALogP -5.56, HBA 15, HBD 10, PSA 268.17, QED 0.14
Compound (SMILES): CC(CNCCc1ccccc1)(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: JZUOVJILJZOLCD-BEQISFSGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 485.67, ALogP 5.85, HBA 3, HBD 3, PSA 66.15, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CC/C=C/CCCCCCCC(C)C
InChIKey: BLYVYOPIHMVKTG-NQCHVYQVSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was measured for its inhibitory activity against cholesteryl ester transfer protein (CETP)
Measurement: IC50 = 86300 nM (pChEMBL 4.059999942779541)
Descriptors: MW 549.93, ALogP 9.59, HBA 3, HBD 3, PSA 69.56, QED 0.06
Compound (SMILES): CCCCCCCCCCCCC/C=C/C(O)C(N)CO
InChIKey: WWUZIQQURGPMPG-CCEZHUSRSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 299.5, ALogP 3.92, HBA 3, HBD 3, PSA 66.48, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CSSC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: LUFYXHLIXORPDM-NQONCEBISA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity for cloned Y1 receptor using [125I]PYY as radioligand
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 2362.91
Compound (SMILES): COC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)C(C)(C)CCO3)cc1
InChIKey: YAZZXCKTXNNNGA-FYWRMAATSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation in CV-1 cells expressing RAR-alpha receptor
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 336.43, ALogP 5.09, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): NCC1OC(OC2C(N)CC(N)C(OC3OC(CN4CCCC4)C(O)C(N)C3O)C2O)C(N)C(O)C1O
InChIKey: RFVXXBQRTNCOEE-UHFFFAOYSA-N
Target: Acyl-protein thioesterase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70470
Assay: In vitro inhibition of lysosomal phospholipase activity for release of labeled lysophosphatidylcholine
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 536.63, ALogP -6.22, HBA 15, HBD 10, PSA 271.41, QED 0.14
Compound (SMILES): CCN(CC)CC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(N)C1O
InChIKey: XJLZMLDGQGFSSX-UHFFFAOYSA-N
Target: Acyl-protein thioesterase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70470
Assay: In vitro inhibition of lysosomal phospholipase activity for release of labeled lysophosphatidylcholine
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 538.64, ALogP -5.98, HBA 15, HBD 10, PSA 271.41, QED 0.13
Compound (SMILES): CN(C)CC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(N)C1O
InChIKey: KXVRIWXAWDFQQI-UHFFFAOYSA-N
Target: Acyl-protein thioesterase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70470
Assay: In vitro inhibition of lysosomal phospholipase activity for release of labeled lysophosphatidylcholine
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 510.59, ALogP -6.76, HBA 15, HBD 10, PSA 271.41, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(CCOC(=O)CN(CC(=O)O)CC(=O)O)cc1
InChIKey: NNIIWZOHYYFNCQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 374.37, ALogP -1.11, HBA 7, HBD 3, PSA 164.3, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(COC(=O)CN(CC(=O)O)CC(=O)O)cc1
InChIKey: KLHKBFRCNGCZQW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 360.34, ALogP -1.15, HBA 7, HBD 3, PSA 164.3, QED 0.46
Compound (SMILES): CN(C(=O)CCCOc1ccc2[nH]c(=O)ccc2c1)C1CCCCC1
InChIKey: UIAYVIIHMORPSJ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01062
Assay: Inhibitory concentration against phosphodiesterase 2 from rat kidney
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.44, ALogP 3.48, HBA 3, HBD 1, PSA 62.4, QED 0.82
Compound (SMILES): O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChIKey: RRGUKTPIGVIEKM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.47, ALogP 3.46, HBA 6, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): COC(=O)/C=C\C(=O)[C@@H](N)CC(C)C
InChIKey: YKKJYBGOXSQWRY-LGYSABEFSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibitory activity against leucine aminopeptidase
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 199.25, ALogP 0.66, HBA 4, HBD 1, PSA 69.39, QED 0.52
Compound (SMILES): CN(C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(CO)Cc1ccccc1
InChIKey: IHMDZOOPBAPCCL-BLZKURPYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 529.68, ALogP 4.69, HBA 4, HBD 3, PSA 94.66, QED 0.37
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)/C(S)=N/C(CO)Cc1ccccc1)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: VWANANJKOASALG-ZEWZGCCISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 531.72, ALogP 5.56, HBA 4, HBD 4, PSA 86.71, QED 0.17
Compound (SMILES): O=C(NC(CNC(CO)Cc1ccccc1)Cc1c[nH]c2ccccc12)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: IQESQXIJZBHELF-FQUDURJXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 501.67, ALogP 4.82, HBA 4, HBD 4, PSA 86.38, QED 0.32
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)CNCC(=O)O)cc2s1
InChIKey: JZBNGCHIHMLCHX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 345.36, ALogP -0.48, HBA 8, HBD 3, PSA 148.68, QED 0.47
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CNCCNCC(=O)O
InChIKey: MOORPDQWBIMKRR-MDWZMJQESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 352.4, ALogP -3.18, HBA 9, HBD 4, PSA 168.77, QED 0.35
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CNCCNCC(=O)O)s1
InChIKey: CGYXAXAPDQBHTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 338.37, ALogP -2.61, HBA 9, HBD 5, PSA 176.4, QED 0.24
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)CC(=O)O)cc1Cl
InChIKey: PBTDKUWFKYCPCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 915.79, ALogP -3.03, HBA 16, HBD 8, PSA 398.38, QED 0.05
Compound (SMILES): CCCCCCC/C=C/C=C/CC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC
InChIKey: STNMCYGVYVEEFU-MBFKJVAISA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was measured for its inhibitory activity against cholesteryl ester transfer protein (CETP)
Measurement: IC50 = 57300 nM (pChEMBL 4.239999771118164)
Descriptors: MW 533.88, ALogP 9.12, HBA 3, HBD 3, PSA 69.56, QED 0.05
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)/C(S)=N/CCc1ccccc1
InChIKey: DUIUOFLOFADWKR-QYEPPTMMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 515.72, ALogP 6.59, HBA 3, HBD 3, PSA 66.48, QED 0.18
Compound (SMILES): CSCC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(N)C1O
InChIKey: DLHUOGMAQJQXIL-UHFFFAOYSA-N
Target: Acyl-protein thioesterase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70470
Assay: In vitro inhibition of lysosomal phospholipase activity for release of labeled lysophosphatidylcholine
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 513.61, ALogP -5.95, HBA 15, HBD 10, PSA 268.17, QED 0.15
Compound (SMILES): CC1(C)CC(=O)c2c(ccc3c2C(c2ccc(Cl)cc2)Oc2ccccc2-3)N1
InChIKey: ULQQAJOXIKLWSL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity by cotransfection assay against human Progesterone receptor in CV-1 cells
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 389.88, ALogP 6.27, HBA 3, HBD 1, PSA 38.33, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CNCCNCC(=O)O)cc1Cl
InChIKey: YLHSFXJYJHDYOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 443.89, ALogP -2.16, HBA 8, HBD 6, PSA 210.78, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)CN(CC(=O)O)CC(=O)O
InChIKey: VWRWLWPMIWCJFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 345.33, ALogP -1.26, HBA 6, HBD 4, PSA 167.1, QED 0.45
Compound (SMILES): CCCc1nc2ccc(N(C(=O)c3ccccc3)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: HXBKIFWJCZAJHA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125 I]Sar1Ile8-AII from type 1 Angiotensin II receptor of rabbit aorta membrane
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 617.71, ALogP 7.22, HBA 7, HBD 1, PSA 109.66, QED 0.18
Compound (SMILES): Cc1nc2ccc(N(Cc3ccccc3Cl)C(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZCCXMCOHAPWJOK-UHFFFAOYSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01015
Assay: Binding affinity to AT2 in rat brain
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 638.13, ALogP 7.1, HBA 7, HBD 1, PSA 109.66, QED 0.19
Compound (SMILES): CCOC(=O)CCCCCC(=O)N(CCc1ccccc1)CC(C)(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: UNVCMBMDJIRDMR-FYHDMBASSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 655.88, ALogP 7.6, HBA 5, HBD 2, PSA 100.73, QED 0.12
Compound (SMILES): CCCCCCCCCCCCC/C=C/C(O)C(CO)N(C)C
InChIKey: YRXOQXUDKDCXME-WUKNDPDISA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was measured for its inhibitory activity against cholesteryl ester transfer protein (CETP)
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 327.55, ALogP 4.53, HBA 3, HBD 2, PSA 43.7, QED 0.32
Compound (SMILES): Cc1c(CC(=O)O)c2cc(O)ccc2n1C(=O)c1ccc(Cl)cc1
InChIKey: KMLNWQPYFBIALN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of Aldose reductase (AR)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 343.77, ALogP 3.62, HBA 4, HBD 2, PSA 79.53, QED 0.76
Compound (SMILES): C[C@@H]([C@H](C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)[C@@H]1OC(C(=O)[O-])(C(=O)[O-])O[C@@H]1C(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: XBWAZSIHQMEYCO-SCJKEETISA-K
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of Farnesyltransferase from rat brain
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 708.68, ALogP 5.05, HBA 10, HBD 3, PSA 195.16, QED 0.15
Compound (SMILES): CC(C(C/C=C/c1ccc2ccccc2c1)c1ccc(Cl)cc1)N(Cc1ccc2ccccc2c1)C(=O)CC(CC(=O)O)C(=O)O
InChIKey: MJKVUARLHSYAFA-VOTSOKGWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of Farnesyltransferase from rat brain
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 634.17, ALogP 8.82, HBA 3, HBD 2, PSA 94.91, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(CCOC(=O)CNCC(=O)O)cc1
InChIKey: IQWRDVFPVZXBSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 316.34, ALogP -0.91, HBA 6, HBD 3, PSA 135.79, QED 0.53
Compound (SMILES): COc1ccc(/C=C/COc2ccccc2C(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: DINWCFBBTDJSMT-SNAWJCMRSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against dihydrofolate reductace enzyme of Pneumocystis carinii
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 406.44, ALogP 3.03, HBA 7, HBD 3, PSA 133.58, QED 0.52
Compound (SMILES): C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1cccc(Br)c1
InChIKey: YSFQAQOMUCVTNV-NSHDSACASA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibitory activity against coagulation factor VII (fVIIa)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 418.3, ALogP 2.73, HBA 3, HBD 5, PSA 120.1, QED 0.37
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC
InChIKey: YDNKGFDKKRUKPY-TURZORIXSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was measured for its inhibitory activity against cholesteryl ester transfer protein (CETP)
Measurement: IC50 = 65600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 537.91, ALogP 9.56, HBA 3, HBD 3, PSA 69.56, QED 0.06
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3c(c(C(=O)/C=C/c4ccccc4)c2O)OC(C)(C)C=C3)c1O
InChIKey: DEZFNHCVIZBHBI-ZHACJKMWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Amp C beta-Lactamase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 516.55, ALogP 5.4, HBA 8, HBD 5, PSA 144.52, QED 0.22