lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1CCC[C@H]1C(O)CCc1ccc(OC(F)(F)F)cc1
InChIKey: LITSAXUKHSGXCN-OSBQEZSISA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of peripheral nerve sodium channel NaV1.7
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 421.46, ALogP 4.61, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
InChIKey: ZGBAJMQHJDFTQJ-DEOSSOPVSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human Abl kinase expressed in Sf9 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 576.63, ALogP 5.39, HBA 8, HBD 2, PSA 99.17, QED 0.29
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](Cc2ccccc2)CN2CCc3cc(F)ccc32)c1
InChIKey: UCNKBMGBJHZFDZ-CDZUIXILSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 571.74, ALogP 6.08, HBA 4, HBD 2, PSA 70.67, QED 0.28
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](COCc2ccccc2)CN2CCc3cc(F)ccc32)c1
InChIKey: QSHYUGKPOKSYRN-VTIYRKAUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 601.76, ALogP 6.06, HBA 5, HBD 2, PSA 79.9, QED 0.24
Compound (SMILES): O=C(CCc1ccccc1)N(Cc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: NSUUXCAWMYCVCP-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 481.44, ALogP 6.16, HBA 2, HBD 1, PSA 40.54, QED 0.41
Compound (SMILES): Cc1ccccc1-c1cccnc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: OKDHOBUTPGFORX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 452.4, ALogP 6.37, HBA 2, HBD 0, PSA 33.2, QED 0.43
Compound (SMILES): NCc1ccccc1-c1ccccc1Cl
InChIKey: CQHFRBPHEMVDPT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 217.7, ALogP 3.47, HBA 1, HBD 1, PSA 26.02, QED 0.82
Compound (SMILES): NCc1cccnc1-c1ccccc1Cl
InChIKey: FTTHUIFIPJIQEI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 218.69, ALogP 2.86, HBA 2, HBD 1, PSA 38.91, QED 0.84
Compound (SMILES): Cc1cc(C)c2c(c1)c(=O)oc1cc(O)ccc12
InChIKey: LTZNXKCOWADUFT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 240.26, ALogP 3.27, HBA 3, HBD 1, PSA 50.44, QED 0.48
Compound (SMILES): CCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: ZMHUCHJRHVDHLO-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 400.32, ALogP 3.28, HBA 3, HBD 1, PSA 53.01, QED 0.79
Compound (SMILES): CCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: UMKNCERWDMGXJQ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 414.35, ALogP 3.67, HBA 3, HBD 1, PSA 53.01, QED 0.77
Compound (SMILES): CCc1c(O)ccc2c1oc(=O)c1cc(Br)ccc12
InChIKey: IEWXZPGFIVZUJZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 319.15, ALogP 3.98, HBA 3, HBD 1, PSA 50.44, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc(-c3ccc([N+](=O)[O-])cc3)s2)cc1
InChIKey: JNOACYJDBPZIMJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid plaque in brain homogenates
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 311.36, ALogP 5, HBA 4, HBD 0, PSA 52.37, QED 0.5
Compound (SMILES): O=C(NCc1cc(Cl)cc(Cl)c1)[C@@H]1CCC[C@H]1C(O)CCc1ccccc1
InChIKey: BEQXUUNABIRINN-OSBQEZSISA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of peripheral nerve sodium channel NaV1.7
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 406.35, ALogP 5.02, HBA 2, HBD 2, PSA 49.33, QED 0.68
Compound (SMILES): CC[C@@H](CNc1ccc(OCc2nn[nH]n2)cc1)NC(=O)[C@H](CC(C)C)Nc1cccc(-c2ccccc2)c1
InChIKey: ZTTFRZJUVVYTLO-CUBQBAPOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human Cathepsin K
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 527.67, ALogP 5.28, HBA 7, HBD 4, PSA 116.85, QED 0.18
Compound (SMILES): CCCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: DBQAETVCNRLWSC-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 428.37, ALogP 4.06, HBA 3, HBD 1, PSA 53.01, QED 0.72
Compound (SMILES): CCCCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: IQMBNDWOOAIOLL-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 442.4, ALogP 4.45, HBA 3, HBD 1, PSA 53.01, QED 0.52
Compound (SMILES): O=C(Nc1csc(-c2nc(O)c(O)c(C(=O)O)n2)c1)c1cccs1
InChIKey: ZWHACVORUKFBLL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 363.38, ALogP 2.63, HBA 8, HBD 4, PSA 132.64, QED 0.56
Compound (SMILES): CCCC1Oc2c(ccc(O)c2C)-c2c(C)cc(O)cc21
InChIKey: BJWMFAXDZSURKC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 284.36, ALogP 4.62, HBA 3, HBD 2, PSA 49.69, QED 0.85
Compound (SMILES): O=C(O)CCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: LZYIRBZPGYZHJZ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 444.33, ALogP 2.73, HBA 4, HBD 2, PSA 90.31, QED 0.68
Compound (SMILES): COC(=O)CCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: GEVYQENQORSCRX-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 472.38, ALogP 3.21, HBA 5, HBD 1, PSA 79.31, QED 0.51
Compound (SMILES): Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1
InChIKey: ZXUFBQXIBIKPTE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 253.24, ALogP 0.9, HBA 7, HBD 4, PSA 129.56, QED 0.62
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1
InChIKey: YIEUMZYLFQYCPH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.41, ALogP 2.98, HBA 7, HBD 5, PSA 148.43, QED 0.34
Compound (SMILES): O=C(NC[C@@H]1CCC[C@H]1C(O)CCc1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIKey: ONHOBQYHAZQYBX-PALXJHBUSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of peripheral nerve sodium channel NaV1.7
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 421.46, ALogP 4.73, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CCN2CCOCC2)CN2CCc3cc(F)ccc32)c1
InChIKey: BFHDYXSSAAUGPU-SMCANUKXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 594.77, ALogP 4.56, HBA 6, HBD 2, PSA 83.14, QED 0.35
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](Cc2ccc(O)cc2)CN2CCc3cc(F)ccc32)c1
InChIKey: USLLKDIHFIKFPW-NYDCQLBNSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 587.74, ALogP 5.79, HBA 5, HBD 3, PSA 90.9, QED 0.25
Compound (SMILES): CCc1c(O)ccc2c1c(=O)oc1c(F)c(O)ccc12
InChIKey: OMOWXSXKIRGRMX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 274.25, ALogP 3.06, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: NHIQHUOIOSOMBZ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 2.65 nM (pChEMBL 8.579999923706055)
Descriptors: MW 391.31, ALogP 3.97, HBA 2, HBD 2, PSA 49.33, QED 0.76
Compound (SMILES): CN(CCc1ccccc1)C(=O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: YDPBSJKOADFTFY-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 405.34, ALogP 4.31, HBA 2, HBD 1, PSA 40.54, QED 0.75
Compound (SMILES): O=C(NCc1csc2ccccc12)Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1
InChIKey: OPAZLNFXAREFMG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 442.48, ALogP 3.85, HBA 8, HBD 5, PSA 144.67, QED 0.32
Compound (SMILES): Cc1c(O)ccc2c1c(=O)oc1c(Br)c(O)ccc12
InChIKey: CLQCURFLKGOFJG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 321.13, ALogP 3.43, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): CCc1cc(O)cc2c(=O)oc3c(C)c(O)ccc3c12
InChIKey: MCYAWLNSWNLXPT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 270.28, ALogP 3.23, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): Cc1c(O)ccc2c1oc(=O)c1cc(O)cc(C)c12
InChIKey: BXHZMLFETSBSLW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 256.26, ALogP 2.97, HBA 4, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): C=Cc1ccc2c(c1)c(=O)oc1c(C)c(O)ccc12
InChIKey: ARPCLDLOZVEXFP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 252.27, ALogP 3.6, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): CSc1ccc(-c2ccc(-c3ccc(SC)cc3)s2)cc1
InChIKey: VNGZQUWRJLZOTD-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid plaque in brain homogenates
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 328.53, ALogP 6.53, HBA 3, HBD 0, PSA 0, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc(-c3ccc(OC)cc3)s2)cc1
InChIKey: SNVBIBDQUGLRIV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid plaque in brain homogenates
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 296.39, ALogP 5.1, HBA 3, HBD 0, PSA 18.46, QED 0.67
Compound (SMILES): Cc1c(O)ccc2c1COc1c-2ccc(O)c1C
InChIKey: UCANDFJLKWPIBP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 242.27, ALogP 3.27, HBA 3, HBD 2, PSA 49.69, QED 0.75
Compound (SMILES): CN(CCCC1(c2ccccc2)C(=O)c2ccccc2C1=O)CC(=O)O
InChIKey: DSPDDICVKQMNPY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [14C]glycine into human JAR cells expressing human GlyT1
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 351.4, ALogP 2.8, HBA 4, HBD 1, PSA 74.68, QED 0.78
Compound (SMILES): COc1cccc2c1OC(CNCCc1c[nH]c3ccc(F)cc13)CN2
InChIKey: BTAAVEHAAOAINP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5-HT reuptake
Measurement: Ki = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 355.41, ALogP 3.32, HBA 4, HBD 3, PSA 58.31, QED 0.59
Compound (SMILES): COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1
InChIKey: XKLMZUWKNUAPSZ-UHFFFAOYSA-N
Target: Voltage-gated sodium channel Nav1.5 cardiac isoform (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q5YLN7
Assay: Inhibition of canine ventricular myocytes Nav 1.5 assessed as reduction in ATX-2 induced late channel current by manual single-patch clamp assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 427.55, ALogP 2.31, HBA 6, HBD 2, PSA 74.27, QED 0.64
Compound (SMILES): COc1ccc(CN2CCNCC2)c(OC)c1OC
InChIKey: UHWVSEOVJBQKBE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 266.34, ALogP 1.12, HBA 5, HBD 1, PSA 42.96, QED 0.86
Compound (SMILES): C[C@@H](c1ccc(-c2cn(C)c(=O)c(Cl)c2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: OQSVXQQURQDGDX-PPCZXSIDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.86, ALogP 2.85, HBA 4, HBD 1, PSA 68.33, QED 0.84
Compound (SMILES): CC(C)(CCCN1CCCC(c2ccccc2)C1)S(=O)(=O)c1ccccc1
InChIKey: OSLJYKCMMISVMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from the cloned human 5-HT7 receptor expressed in CHO cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 385.57, ALogP 4.9, HBA 3, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): CN(CCC1(c2ccccc2)C(=O)c2ccccc2C1=O)CC(=O)O
InChIKey: IBAOXZZEZQXYBH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [14C]glycine into human JAR cells expressing human GlyT1
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 337.38, ALogP 2.41, HBA 4, HBD 1, PSA 74.68, QED 0.82
Compound (SMILES): COc1ccc2c(c1)OC(CNCCc1c[nH]c3ccc(F)cc13)CN2
InChIKey: NPMDTHGHENPBAJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5-HT reuptake
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 355.41, ALogP 3.32, HBA 4, HBD 3, PSA 58.31, QED 0.59
Compound (SMILES): O=C(NCc1cc(Cl)cc(Cl)c1)[C@@H]1CCC[C@H]1C(O)CCc1ccccc1OC(F)(F)F
InChIKey: KPHOSGLVNAOXML-LEAGNCFPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of peripheral nerve sodium channel NaV1.7
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 490.35, ALogP 5.92, HBA 3, HBD 2, PSA 58.56, QED 0.48
Compound (SMILES): O=C(NCc1cc(Cl)cc(Cl)c1)[C@@H]1CCC[C@H]1C(O)CCc1cccc(OC(F)(F)F)c1
InChIKey: JFDASDSIRXLLSB-OSBQEZSISA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of peripheral nerve sodium channel NaV1.7
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 490.35, ALogP 5.92, HBA 3, HBD 2, PSA 58.56, QED 0.48
Compound (SMILES): CCOC(=O)Nc1c(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cn(C)c(=O)c1F.O=C(O)C(F)(F)F
InChIKey: JGINONXIKOCIJJ-WAMOPIEASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 462.5, ALogP 2.76, HBA 6, HBD 2, PSA 106.66, QED 0.69
Compound (SMILES): O=C(O)c1ccc(-c2ccc(-c3nc(O)c4c5c(sc4n3)CCCC5)o2)cc1
InChIKey: RPSBKFXZTQCIMI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 392.44, ALogP 4.9, HBA 6, HBD 2, PSA 96.45, QED 0.51
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)s1
InChIKey: FIMYEIWNPCXQSQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 423.52, ALogP 4.17, HBA 5, HBD 2, PSA 102.15, QED 0.51
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)[C@@H]1CCC[C@H]1C(O)CCc1cccc(OC(F)(F)F)c1
InChIKey: OMPNFIIMEHEHEL-AQFHOAJTSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of peripheral nerve sodium channel NaV1.7
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 489.46, ALogP 5.63, HBA 3, HBD 2, PSA 58.56, QED 0.47
Compound (SMILES): CCOc1ccccc1Nc1cc(-c2ccnc(Nc3ccccc3OCC)c2)ccn1
InChIKey: FCOGOYOJNYQGJG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 426.52, ALogP 6.43, HBA 6, HBD 2, PSA 68.3, QED 0.32
Compound (SMILES): CC(C)(NC(=O)c1ccccc1-c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MMFMOVWBMBBOGD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 451.41, ALogP 7.06, HBA 1, HBD 1, PSA 29.1, QED 0.42
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(S)n2CC(O)COc1ccc2ccccc2c1
InChIKey: BFFSRRAKFFTYRB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 398.44, ALogP 1.31, HBA 8, HBD 3, PSA 102.14, QED 0.44
Compound (SMILES): CCN1CC(CN2CC=C(c3c[nH]c4ccc(F)cc34)CC2)Oc2c(OC)cccc21
InChIKey: RHLFEBLPGQLRJW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5-HT reuptake
Measurement: Ki = 13.15 nM (pChEMBL 7.880000114440918)
Descriptors: MW 421.52, ALogP 4.69, HBA 4, HBD 1, PSA 40.73, QED 0.65
Compound (SMILES): COc1cc(C2CC(=O)NC(SCC(=O)Nc3ccc(Br)cc3)=C2C#N)ccc1O
InChIKey: XJZKXFTUJWSPOB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Competitive inhibition of C-terminal FLAG-tagged human recombinant autotaxin using synthetic substrate FS-3 by Michaelis-Menten equation analysis
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 488.36, ALogP 3.87, HBA 6, HBD 3, PSA 111.45, QED 0.57
Compound (SMILES): FC(F)(F)c1cccc(Nc2cc(-c3ccnc(Nc4cccc(C(F)(F)F)c4)c3)ccn2)c1
InChIKey: MQFVUUFUGNJMNK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.41, ALogP 7.67, HBA 4, HBD 2, PSA 49.84, QED 0.29
Compound (SMILES): Cc1ccccc1-c1cc(N2CCN(C)CC2)ccc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LENPPWYNSXXLIB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 549.56, ALogP 6.72, HBA 3, HBD 0, PSA 26.79, QED 0.33
Compound (SMILES): C=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3[N+](=O)[O-])cc21
InChIKey: CFFQJQJEMBVBKL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 366.49, ALogP 5.77, HBA 4, HBD 1, PSA 55.17, QED 0.31
Compound (SMILES): C=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3-c3ccccc3)cc21
InChIKey: BFYFKLDXAJMZEQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 397.59, ALogP 7.53, HBA 2, HBD 1, PSA 12.03, QED 0.34
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CSCc2ccccc2)CN2CCc3cc(F)ccc32)c1
InChIKey: QLPQFLANXBMTTJ-VTIYRKAUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 617.83, ALogP 6.77, HBA 5, HBD 2, PSA 70.67, QED 0.21
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CC(=O)OCc2ccccc2)CN2CCc3cc(F)ccc32)c1
InChIKey: GPMLCNUTCIRRIV-WEZIJMHWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 629.77, ALogP 5.97, HBA 6, HBD 2, PSA 96.97, QED 0.21
Compound (SMILES): CO[C@H]1CC[C@@H](C(=O)Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)CC1
InChIKey: ACGBFWCBVIXTPZ-NBEIKUQISA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 420.49, ALogP 5.17, HBA 5, HBD 2, PSA 76.14, QED 0.58
Compound (SMILES): CO[C@H]1CC[C@H](C(=O)Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)CC1
InChIKey: ACGBFWCBVIXTPZ-OQIWPSSASA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 420.49, ALogP 5.17, HBA 5, HBD 2, PSA 76.14, QED 0.58
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(S(C)(=O)=O)ccc21
InChIKey: RISBSIZJBWBMEB-UGSOOPFHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 384.33, ALogP 4.58, HBA 3, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): O=S(=O)(c1ccccc1)C1(CCCN2CCC(c3ccccc3)CC2)CCC1
InChIKey: DYZXPVFPQWEKIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from the cloned human 5-HT7 receptor expressed in CHO cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 397.58, ALogP 5.04, HBA 3, HBD 0, PSA 37.38, QED 0.66
Compound (SMILES): O=S(=O)(c1ccccc1)C1(CCCN2CCc3ccccc3C2)CCC1
InChIKey: DHXAAEUVXXASMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from the cloned human 5-HT7 receptor expressed in CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 369.53, ALogP 4.22, HBA 3, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): COc1cc2c(Nc3cnc(NC(=O)c4cccc(Cl)c4)nc3)ncnc2cc1OCCCN1CCCCC1
InChIKey: VORYRVZJHGILPD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 548.05, ALogP 5.33, HBA 9, HBD 2, PSA 114.39, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(OCC3CCCCC3)nc3ncnn23)cc1
InChIKey: NMAZGYDYIYLSLJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 using 100 uM ATP
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 402.48, ALogP 2.47, HBA 8, HBD 2, PSA 124.5, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(OC3CCCCC3)nc3ncnn23)cc1
InChIKey: RPJIMTALCNCQLV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 using 100 uM ATP
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 388.45, ALogP 2.23, HBA 8, HBD 2, PSA 124.5, QED 0.69
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CC(=O)O)CN2CCc3cc(F)ccc32)c1
InChIKey: FDENHLZVJJPOHM-AHWVRZQESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 539.65, ALogP 4.32, HBA 5, HBD 3, PSA 107.97, QED 0.37
Compound (SMILES): O=S(=O)(CCCCN1CCC2CCCCC2C1)c1ccccc1
InChIKey: MTIXJHOVOPGZFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from the cloned human 5-HT7 receptor expressed in CHO cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 335.51, ALogP 3.75, HBA 3, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OC[C@@H](O)CN1CCCCC1
InChIKey: WHHFZOIADLFZRX-NRFANRHFSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 529.6, ALogP 3.65, HBA 10, HBD 3, PSA 134.62, QED 0.28
Compound (SMILES): CC(C)(CCCN1CCCC(C(F)(F)F)C1)S(=O)(=O)c1ccccc1
InChIKey: DPCAHAOUMBAXKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from the cloned human 5-HT7 receptor expressed in CHO cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 377.47, ALogP 4.29, HBA 3, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): Cc1c(O)cc(C)c2c1oc(=O)c1c(C)c(O)ccc12
InChIKey: YMCNZULRQVDFCL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 270.28, ALogP 3.28, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): Cc1c(O)ccc2c1oc(=O)c1c(C)c(O)cc(C)c12
InChIKey: XWSXOSVPGQCPDX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 270.28, ALogP 3.28, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): O=c1oc2c(Cl)c(O)ccc2c2cc(F)c(O)c(Cl)c12
InChIKey: IXYSLEXWSXUKCP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 315.08, ALogP 3.8, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1ccc(C(=O)O)cc1
InChIKey: ZCALTZJTUHPIBH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 420.44, ALogP 5.69, HBA 5, HBD 1, PSA 73.98, QED 0.54
Compound (SMILES): N#Cc1c(N)nc(SCC(=O)Nc2ccc(F)cc2)c(C#N)c1-c1ccccc1
InChIKey: WFNBFDWBSLQORL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 403.44, ALogP 3.94, HBA 6, HBD 2, PSA 115.59, QED 0.62
Compound (SMILES): CN(C/C=C\CN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YWJCZGDVJQLZET-GGHFOJMISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human cytochrome P450 3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 349.4, ALogP -1.53, HBA 10, HBD 4, PSA 148.57, QED 0.46
Compound (SMILES): CCN(CC)CCCn1cnc2ccc(-c3c(-c4cccc(C)n4)nn4c3CCC4)cc21
InChIKey: FNYQWZISNWTOFA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human TGFbeta R1 expressed in Sf9 cells
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 428.58, ALogP 4.95, HBA 6, HBD 0, PSA 51.77, QED 0.4
Compound (SMILES): C=CCSCC1=CC(C)(C)Nc2ccc(-c3cccc(OC)c3)cc21
InChIKey: QEYIPZOJYLGUHY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 351.52, ALogP 5.87, HBA 3, HBD 1, PSA 21.26, QED 0.52
Compound (SMILES): C=CCSCC1=CC(C)(C)Nc2ccc(-c3cccc(OCC)c3)cc21
InChIKey: UJDIDBYHSBLFCR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 365.54, ALogP 6.26, HBA 3, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): Cc1c(O)c(Cl)cc2c1c(=O)oc1c(Cl)c(O)ccc12
InChIKey: GAJUDVNDWDCGQN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 311.12, ALogP 3.97, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): Cc1c(O)c(Cl)c(C)c2c1c(=O)oc1c(Cl)c(O)ccc12
InChIKey: OZHCNLHMTXQNEO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 325.15, ALogP 4.28, HBA 4, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): N#Cc1c(/N=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)sc2c1CCCC2
InChIKey: DAUHDJPZRGFFNU-FSJBWODESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 376.44, ALogP 5.21, HBA 5, HBD 1, PSA 86.59, QED 0.63
Compound (SMILES): COc1ccccc1Nc1nc(-c2sc(N)nc2C)cs1
InChIKey: ZOHGISAEWAPCMH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 318.43, ALogP 3.91, HBA 7, HBD 2, PSA 73.06, QED 0.76
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncn(CCCN5CCOCC5)c4c2)CCC3)n1
InChIKey: ZYJUTFWTMBHZBZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human TGFbeta R1 expressed in Sf9 cells
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 442.57, ALogP 3.94, HBA 7, HBD 0, PSA 61, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(NC3CCCCC3)nc3ncnn23)cc1
InChIKey: VPOGRVWIIVMWRI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 using 100 uM ATP
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 387.47, ALogP 2.26, HBA 8, HBD 3, PSA 127.3, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](O)CC3)nc3ncnn23)cc1
InChIKey: ZXJZXTATRONGHN-AULYBMBSSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 using 100 uM ATP
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 403.47, ALogP 1.23, HBA 9, HBD 4, PSA 147.53, QED 0.5
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cccc(C4CCCCN4)c3)cc1n2C1CC1
InChIKey: PKSRQRFDRMZEJO-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibitory activity against wild type Escherichia coli gyrase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 435.52, ALogP 4.86, HBA 5, HBD 2, PSA 66.89, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CF
InChIKey: SUUHZYLYARUNIA-YEWWUXTCSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 453.47, ALogP 0.94, HBA 6, HBD 4, PSA 150.9, QED 0.37
Compound (SMILES): CCOC(=O)[C@@H]1CCCN(CCCC(C)(C)S(=O)(=O)c2ccccc2)C1
InChIKey: VLPUPQGQROBWIQ-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from the cloned human 5-HT7 receptor expressed in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 381.54, ALogP 3.29, HBA 5, HBD 0, PSA 63.68, QED 0.65
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc(C4CCCCN4)cc3)cc1n2C1CC1
InChIKey: VOYUBWQGNLEVQI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibitory activity against wild type Escherichia coli gyrase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 435.52, ALogP 4.86, HBA 5, HBD 2, PSA 66.89, QED 0.48
Compound (SMILES): C/C=C/c1cccc2c(=O)oc3c(C)c(O)ccc3c12
InChIKey: VIOPLQWKXTXZNC-HWKANZROSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 266.3, ALogP 3.99, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: YZLKFFPFWYDBEB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human Abl kinase expressed in Sf9 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 511.61, ALogP 4.73, HBA 7, HBD 2, PSA 86.28, QED 0.37
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1.O=C(O)C(F)(F)F
InChIKey: JHIFTPQOVZRODM-ZYJMRSDMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.42, ALogP 2.35, HBA 4, HBD 1, PSA 68.33, QED 0.89
Compound (SMILES): O=S(=O)(c1ccccc1)C1(CCCCN2CCC(c3ccccc3)C2)CCC1
InChIKey: AJDFXSUCMWUTDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from the cloned human 5-HT7 receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 397.58, ALogP 5.04, HBA 3, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1
InChIKey: IXNMVGNDMQPGCH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 372.36, ALogP 2.96, HBA 7, HBD 5, PSA 144.67, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CC(N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
InChIKey: NKEZCSVNPKYVIB-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 562.6, ALogP 5, HBA 8, HBD 2, PSA 99.17, QED 0.31
Compound (SMILES): C=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3OCC)cc21
InChIKey: QUQXULREKFFAKM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 365.54, ALogP 6.26, HBA 3, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): O=C(CCc1ccccc1)N(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C1CCCCC1
InChIKey: UVBRIVHIUGBGEN-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 473.46, ALogP 6.3, HBA 2, HBD 1, PSA 40.54, QED 0.5
Compound (SMILES): C=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3C(F)(F)F)cc21
InChIKey: DBWKXKVQSCQIFX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 389.49, ALogP 6.88, HBA 2, HBD 1, PSA 12.03, QED 0.44
Compound (SMILES): O=S(=O)(c1ccccc1)C1(CCCN2CCC(c3ccccc3)C2)CCC1
InChIKey: PJRGVOUAMJUVDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from the cloned human 5-HT7 receptor expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 383.56, ALogP 4.65, HBA 3, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): CN(C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1-c1ccccc1
InChIKey: YPDPPCHRJSBOBT-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 562 nM (pChEMBL 6.25)
Descriptors: MW 437.38, ALogP 6.6, HBA 1, HBD 0, PSA 20.31, QED 0.42
Compound (SMILES): CC(C)C(=O)N(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: KIHLFRSRPPCZRZ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 343.27, ALogP 3.62, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CC(C)C(=O)N(CCCCC(=O)O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: NDNKXURNKBOZAI-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 429.36, ALogP 4.24, HBA 3, HBD 2, PSA 77.84, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CSSC[C@@H](N)C(=O)N2CCN(C(=O)[C@@H]2Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: VDCQTQSXJIJQBB-CACFQMDJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Uterotonic activity against OT receptor in Wistar rat in absence of magnesium
Measurement: Kd = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1051.26
Compound (SMILES): COc1ccc2c(c1)CCN(C)CCc1ccccc1C2
InChIKey: ATCJEKKXEJVYOB-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human cloned dopamine D5 receptor expressed in HEK 293 cells
Measurement: Ki = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 281.4, ALogP 3.32, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CN1CCc2ccccc2Cc2ccc(O)c(Cl)c2CC1
InChIKey: KRGBBAYNHOEQOO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from D1 dopamine receptor
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 301.82, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): O=S(=O)(c1ccccc1)C1(CCN2CCC(c3ccccc3)C2)CCC1
InChIKey: XFZMDEYTXRAASF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from the cloned human 5-HT7 receptor expressed in CHO cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 369.53, ALogP 4.26, HBA 3, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): FC(F)(F)c1ccc(Nc2cc(-c3ccnc(Nc4ccc(C(F)(F)F)cc4)c3)ccn2)cc1
InChIKey: BSKGCEKODYHOJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.41, ALogP 7.67, HBA 4, HBD 2, PSA 49.84, QED 0.29
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1-c1ccccc1
InChIKey: RSLCAMXZLJMHNX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 465.44, ALogP 7.33, HBA 1, HBD 0, PSA 20.31, QED 0.37
Compound (SMILES): O=C(Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1)c1cccnc1
InChIKey: QAJYGCFIHFNUML-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 367.41, ALogP 4.53, HBA 5, HBD 2, PSA 79.8, QED 0.54
Compound (SMILES): Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DBZQFUNLCALWDY-PNHWDRBUSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibitory activity against S-adenosyl-homocysteine hydrolase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 266.26, ALogP -1.37, HBA 8, HBD 4, PSA 126.65, QED 0.53
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(N3CCNCC3)cc1n2C1CC1
InChIKey: BEZDZMQEVWAVTH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibitory activity against wild type Escherichia coli gyrase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 360.41, ALogP 1.79, HBA 6, HBD 2, PSA 70.13, QED 0.73
Compound (SMILES): CC(=O)N1CCCC(C(=O)Nc2cc(-c3ccnc(Nc4ccccc4)c3)ccn2)C1
InChIKey: QSYYXXNSCFXCDV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 415.5, ALogP 4.08, HBA 5, HBD 2, PSA 87.22, QED 0.66
Compound (SMILES): CC(=O)N1CCCCC1C(=O)Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1
InChIKey: SUWUWYNHAIZHCH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 415.5, ALogP 4.23, HBA 5, HBD 2, PSA 87.22, QED 0.65
Compound (SMILES): O=C(Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1)c1ccco1
InChIKey: RMQLRJIXYUSAHW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 356.39, ALogP 4.73, HBA 5, HBD 2, PSA 80.05, QED 0.54
Compound (SMILES): Cc1ccccc1-c1cc(N2CCS(=O)(=O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VJYRMMZALMMXPM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 613.62, ALogP 6.27, HBA 5, HBD 0, PSA 70.58, QED 0.32
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1/C=N/Nc1c(Cl)cncc1Cl
InChIKey: PCFFNCMKFYVCBU-RREIPUBJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 416.1, ALogP 6.1, HBA 5, HBD 1, PSA 63.31, QED 0.41
Compound (SMILES): CC(C)(CCCN1CC[C@@H]2CCCC[C@H]2C1)S(=O)(=O)c1ccccc1
InChIKey: ZKMMUOFYONDNCU-OALUTQOASA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from the cloned human 5-HT7 receptor expressed in CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 363.57, ALogP 4.53, HBA 3, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): O=C1NC(=O)c2cc(NC(=O)c3ccccc3)ccc2C1=O
InChIKey: BXUCNELDZMCABX-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 294.27, ALogP 1.39, HBA 4, HBD 2, PSA 92.34, QED 0.65
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O
InChIKey: HGOIASUTUJYIAQ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 324.29, ALogP 1.4, HBA 5, HBD 2, PSA 101.57, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: XEKJJHXPOFNLDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 340.43, ALogP 1.74, HBA 6, HBD 2, PSA 115.04, QED 0.83
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccncc4)c3)cnc2n1
InChIKey: BKIXSCDBYYIHQI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 348.38, ALogP 3.82, HBA 5, HBD 1, PSA 63.31, QED 0.61
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccc(F)cn4)c3)cnc2n1
InChIKey: IHDXFSAXAJRBOG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 366.37, ALogP 3.96, HBA 5, HBD 1, PSA 63.31, QED 0.6
Compound (SMILES): C=CCSCC1=CC(C)(C)Nc2ccc(-c3ccc(OC)cc3)cc21
InChIKey: NFGZVQXLZCFNDA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 351.52, ALogP 5.87, HBA 3, HBD 1, PSA 21.26, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccccc2S(N)(=O)=O)cc1
InChIKey: KYRLTUNGHJLEJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 368.48, ALogP 2.43, HBA 4, HBD 2, PSA 106.33, QED 0.86
Compound (SMILES): Cc1ccccc1-c1cnc(N2CCN(C)CC2)cc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FMOSQGKXVTZCKM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 578.6, ALogP 6.79, HBA 4, HBD 0, PSA 39.68, QED 0.31
Compound (SMILES): COc1ccc(-c2ccc(-c3ccc(N)cc3)s2)cc1
InChIKey: JJUWIYUCBOADAD-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid plaque in brain homogenates
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 281.38, ALogP 4.67, HBA 3, HBD 1, PSA 35.25, QED 0.71