lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](NC(=O)c1c(N)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: WHYVQTNGHLVEHF-HXUWFJFHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards cloned human Tachykinin receptor 2 (hNK-2) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 381.48, ALogP 5.37, HBA 3, HBD 2, PSA 68.01, QED 0.49
Compound (SMILES): CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: BIAVGWDGIJKWRM-FQEVSTJZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding Affinity of [125I]NKA towards Tachykinin receptor 2-CHO cell membranes (n=3-8)
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 382.46, ALogP 5.49, HBA 3, HBD 2, PSA 62.22, QED 0.48
Compound (SMILES): CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: RMHMFHUVIITRHF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards muscarinic receptor of gastric fundus containing Muscarinic acetylcholine receptor M2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 351.41, ALogP 1.56, HBA 5, HBD 1, PSA 68.78, QED 0.89
Compound (SMILES): O=P(O)(O)C(Cc1ccc2c(c1)OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1
InChIKey: VICZFKNTXNDQOA-AJZOCDQUSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase 24.11(NEP)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 493.46, ALogP 3.22, HBA 7, HBD 4, PSA 142.48, QED 0.26
Compound (SMILES): c1ccc2c(c1)OCC(C1=NCCN1)O2
InChIKey: HPMRFMKYPGXPEP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 204.23, ALogP 0.83, HBA 4, HBD 1, PSA 42.85, QED 0.74
Compound (SMILES): CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: YPQLFJODEKMJEF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 292.21, ALogP 2.32, HBA 4, HBD 2, PSA 92.47, QED 0.66
Compound (SMILES): O=P(O)(O)C(Cc1cccc2ccccc12)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1
InChIKey: UGLAENRVRPVULB-DCWQJPKNSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase 24.11(NEP)
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 499.51, ALogP 4.64, HBA 5, HBD 4, PSA 124.02, QED 0.22
Compound (SMILES): O=c1oc(Nc2c(Cl)cccc2Cl)nc2cc(C(F)(F)F)ccc12
InChIKey: LNIQRYXSVPXCDJ-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: 50% inhibition of human C1r serine protease after 60 mins using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 375.13, ALogP 5.26, HBA 4, HBD 1, PSA 55.13, QED 0.66
Compound (SMILES): O=c1oc(Nc2ccccc2Cl)nc2cc([N+](=O)[O-])ccc12
InChIKey: UTSSHJMSFGLDRN-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: 50% inhibition of human C1r serine protease after 60 mins using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 317.69, ALogP 3.49, HBA 6, HBD 1, PSA 98.27, QED 0.59
Compound (SMILES): CCCC(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: WFAFZPXVSNIHSA-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]-MePhe7-NKB from human NK3 receptor expressed in CHO cells after 90 mins by gamma counting
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 380.49, ALogP 6.17, HBA 2, HBD 1, PSA 41.99, QED 0.43
Compound (SMILES): Cc1ccc2c(=O)oc(Nc3ccccc3Cl)nc2c1
InChIKey: KZJIZDWAIBYMNW-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: 50% inhibition of human C1r serine protease after 60 mins using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 286.72, ALogP 3.89, HBA 4, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): O=P(O)(O)C(Cc1cccc2cccnc12)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1
InChIKey: RZMPSTCSWYMNIQ-UXMRNZNESA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase 24.11(NEP)
Measurement: IC50 = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 500.5, ALogP 4.03, HBA 6, HBD 4, PSA 136.91, QED 0.22
Compound (SMILES): O=C(O)CNC(=O)C(CS)Cc1ccccc1
InChIKey: LJJKNPQAGWVLDQ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against angiotensin I converting enzyme (ACE) from rabbit lung
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 253.32, ALogP 0.98, HBA 3, HBD 3, PSA 66.4, QED 0.66
Compound (SMILES): O=c1oc(Nc2ccccc2I)nc2ccc(Cl)cc12
InChIKey: BXNYJWKBNDSIMR-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: 50% inhibition of human C1r serine protease after 60 mins using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 398.59, ALogP 4.19, HBA 4, HBD 1, PSA 55.13, QED 0.66
Compound (SMILES): O=c1oc(Nc2ccccc2I)nc2cccc(Cl)c12
InChIKey: DTEYOTLQLQGARZ-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: 50% inhibition of human C1r serine protease after 60 mins using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 398.59, ALogP 4.19, HBA 4, HBD 1, PSA 55.13, QED 0.66
Compound (SMILES): O=P(O)(O)C(Cc1ccccc1)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1
InChIKey: NAOAQOAPOBTFLY-HMTLIYDFSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase 24.11(NEP)
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 449.45, ALogP 3.49, HBA 5, HBD 4, PSA 124.02, QED 0.29
Compound (SMILES): CC(C)OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O
InChIKey: ONJHHYBWKLDIFI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1 in human whole blood
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.4, ALogP 2.56, HBA 5, HBD 0, PSA 69.67, QED 0.8
Compound (SMILES): O=C(NC(Cc1ccccc1)c1ccccc1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: PQPGIXLRLWOMKC-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]-MePhe7-NKB from human NK3 receptor expressed in CHO cells after 90 mins by gamma counting
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 428.54, ALogP 6.62, HBA 2, HBD 1, PSA 41.99, QED 0.33
Compound (SMILES): CC[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: MXNGYQJJYRVGGJ-QFIPXVFZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding Affinity of [125I]-MePhe7-NKB towards Tachykinin receptor 3-CHO cell membranes(n=3-8)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 366.46, ALogP 5.78, HBA 2, HBD 1, PSA 41.99, QED 0.49
Compound (SMILES): CC[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: MXNGYQJJYRVGGJ-JOCHJYFZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards cloned human Tachykinin receptor 2 (hNK-2) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 366.46, ALogP 5.78, HBA 2, HBD 1, PSA 41.99, QED 0.49
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1nnn2-c1c(Br)cc(OC)cc1OC
InChIKey: NPQCPPKOPUBFSR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonistic activity for Corticotropin releasing factor receptor 1
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 449.35, ALogP 3.93, HBA 8, HBD 0, PSA 78.19, QED 0.52
Compound (SMILES): CC[C@@H](NC(=O)c1c(OCCO)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: FGYOTBSIZORJPA-JOCHJYFZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards cloned human Tachykinin receptor 2 (hNK-2) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 426.52, ALogP 5.15, HBA 4, HBD 2, PSA 71.45, QED 0.41
Compound (SMILES): CCC(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: MXNGYQJJYRVGGJ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]-MePhe7-NKB from human NK3 receptor expressed in CHO cells after 90 mins by gamma counting
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 366.46, ALogP 5.78, HBA 2, HBD 1, PSA 41.99, QED 0.49
Compound (SMILES): CC(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: IEDWYQQEMKCMSQ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]-MePhe7-NKB from human NK3 receptor expressed in CHO cells after 90 mins by gamma counting
Measurement: IC50 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 352.44, ALogP 5.39, HBA 2, HBD 1, PSA 41.99, QED 0.53
Compound (SMILES): Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)c[n+]1[O-]
InChIKey: KMLFAHIIJSUUPX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of Prostaglandin G/H synthase 2 in human whole blood assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 374.85, ALogP 3.41, HBA 4, HBD 0, PSA 73.97, QED 0.52
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3CCCCC3=O)c2)CC1
InChIKey: RTJRXNDVJCWGSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor of rat brain synaptosomal preparations
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 421.59, ALogP 4.31, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): O=P(O)(O)C(Cc1ccc2ccccc2c1)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1
InChIKey: PIBUIEXHVFJHNQ-PMCHYTPCSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase 24.11(NEP)
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 499.51, ALogP 4.64, HBA 5, HBD 4, PSA 124.02, QED 0.22
Compound (SMILES): CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C
InChIKey: VTUSIVBDOCDNHS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.42, ALogP 3.75, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): COC(=O)C(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: IUMQXQJZIHWLIN-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding Affinity of [125I]NKA towards Tachykinin receptor 2-CHO cell membranes (n=3-8)
Measurement: Ki = 2947 nM (pChEMBL 5.53000020980835)
Descriptors: MW 396.45, ALogP 4.55, HBA 4, HBD 1, PSA 68.29, QED 0.5
Compound (SMILES): O=P(O)(O)C(Cc1ccccc1)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1
InChIKey: NAOAQOAPOBTFLY-ZMFCMNQTSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase 24.11(NEP)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 449.45, ALogP 3.49, HBA 5, HBD 4, PSA 124.02, QED 0.29
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: UZHSEJADLWPNLE-GRGSLBFTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in HEK293 cells preincubated for 1 hr followed by radioligand addition measured after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 327.38, ALogP 1.3, HBA 5, HBD 2, PSA 70, QED 0.8
Compound (SMILES): O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1
InChIKey: KIBLABCMQPRMIQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 441.37, ALogP 4.04, HBA 3, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): O=P(O)(O)C(Cc1cccc2ccccc12)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1
InChIKey: UGLAENRVRPVULB-PMCHYTPCSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase 24.11(NEP)
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 499.51, ALogP 4.64, HBA 5, HBD 4, PSA 124.02, QED 0.22
Compound (SMILES): O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: GZUITABIAKMVPG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for estrogen receptor beta
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 473.59, ALogP 6.08, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): O=c1oc(Nc2ccccc2I)nc2cc(Cl)ccc12
InChIKey: SRYVYWWOTUUJAA-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: 50% inhibition of human C1r serine protease after 60 mins using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 398.59, ALogP 4.19, HBA 4, HBD 1, PSA 55.13, QED 0.66
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)O
InChIKey: FHHVMVKHXJMNJE-HNNXBMFYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 335.3, ALogP 2.07, HBA 3, HBD 4, PSA 106.86, QED 0.58
Compound (SMILES): CNC(=O)C(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: SJGDVQIERSGJRH-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 395.46, ALogP 4.12, HBA 3, HBD 2, PSA 71.09, QED 0.53
Compound (SMILES): O=C(O)c1c(-c2ccc3c(c2)OCO3)c2ccccc2n1-c1ccc2c(c1)OCO2
InChIKey: ZZRSXIKVCROVPL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration against Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 401.37, ALogP 4.45, HBA 6, HBD 1, PSA 79.15, QED 0.55
Compound (SMILES): C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIKey: BLUAFEHZUWYNDE-NNWCWBAJSA-N
Target: Dihydroorotate dehydrogenase (fumarate) (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P28272
Assay: Inhibition of Saccharomyces cerevisiae DHOD
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.34, ALogP 2.39, HBA 5, HBD 0, PSA 53.99, QED 0.5
Compound (SMILES): COc1ccc(Cn2c(C(=O)O)c(-c3ccc4c(c3)OCO4)c3cc(OCc4ccccc4)ccc32)cc1
InChIKey: GTEPOVNRRKKMRR-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration against Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 507.54, ALogP 6.37, HBA 6, HBD 1, PSA 79.15, QED 0.26
Compound (SMILES): O=C(O)c1c(-c2ccc3c(c2)OCO3)c2ccccc2n1Cc1ccccc1
InChIKey: WWKGLBHTXYOGOC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration against Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 371.39, ALogP 4.78, HBA 4, HBD 1, PSA 60.69, QED 0.56
Compound (SMILES): CN(c1nc2ccccc2c(=O)o1)c1ccccc1I
InChIKey: RYOAAYBGLPHYES-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: 50% inhibition of human C1r serine protease after 60 mins using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 378.17, ALogP 3.56, HBA 4, HBD 0, PSA 46.34, QED 0.64
Compound (SMILES): COc1ccc2c(c1)c(-c1ccc(OC)c(OC)c1)c(C(=O)O)n2-c1ccc2c(c1)OCO2
InChIKey: SJNXUOVAWKQPAI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration against Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 447.44, ALogP 4.75, HBA 7, HBD 1, PSA 88.38, QED 0.46
Compound (SMILES): O=C(O)c1c(-c2ccc3c(c2)OCO3)c2cc(OCc3ccccc3)ccc2n1Cc1ccc2c(c1)OCO2
InChIKey: KJKWFAMWOYDQGU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration against Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 521.53, ALogP 6.09, HBA 7, HBD 1, PSA 88.38, QED 0.28
Compound (SMILES): CCCc1c(-c2ccccc2)nc2ccccc2c1C(=O)NC(CC)c1ccccc1
InChIKey: NBTRKUWYJXBILO-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]-MePhe7-NKB from human NK3 receptor expressed in CHO cells after 90 mins by gamma counting
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 408.55, ALogP 6.74, HBA 2, HBD 1, PSA 41.99, QED 0.37
Compound (SMILES): O=C(O)c1c(-c2ccc3c(c2)OCO3)c2ccccc2n1Cc1ccc2c(c1)OCO2
InChIKey: ARFKWLZSBLEADD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration against Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 415.4, ALogP 4.51, HBA 6, HBD 1, PSA 79.15, QED 0.53
Compound (SMILES): CCc1c(-c2ccccc2)nc2ccccc2c1C(=O)N[C@H](CC)c1ccccc1
InChIKey: RVDBXUCLTPUWIX-HSZRJFAPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards cloned human Tachykinin receptor 2 (hNK-2) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 394.52, ALogP 6.35, HBA 2, HBD 1, PSA 41.99, QED 0.41
Compound (SMILES): CCCOc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)n2Cc1ccc2c(c1)OCO2
InChIKey: LQWGCVIETCFLOP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration against Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 473.48, ALogP 5.3, HBA 7, HBD 1, PSA 88.38, QED 0.39
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc(-c4csc5ccccc45)cc3c2O)cc1
InChIKey: XKEKDOOIDKQCJH-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by complex assay.
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 570.67, ALogP 7.58, HBA 7, HBD 4, PSA 128.98, QED 0.11
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: NKANXQFJJICGDU-QPLCGJKRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of radioligand from Estrogen receptor alpha
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 371.52, ALogP 6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): O=c1oc(Nc2c(Cl)cccc2Cl)nc2cc(Cl)ccc12
InChIKey: RXVZCTVLXXWEJF-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: 50% inhibition of human C1r serine protease after 60 mins using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 341.58, ALogP 4.89, HBA 4, HBD 1, PSA 55.13, QED 0.72
Compound (SMILES): O=P(O)(O)C(Cc1ccc2c(c1)OCO2)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1
InChIKey: VICZFKNTXNDQOA-PPUHSXQSSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase 24.11(NEP)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 493.46, ALogP 3.22, HBA 7, HBD 4, PSA 142.48, QED 0.26
Compound (SMILES): COc1ccc(-c2c(C(=O)O)n(-c3ccc4c(c3)OCO4)c3ccc(OC)cc23)cc1
InChIKey: ALNZRBOFBJCSQN-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration against Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 417.42, ALogP 4.74, HBA 6, HBD 1, PSA 79.15, QED 0.51
Compound (SMILES): O=c1oc(Nc2ccccc2Cl)nc2cc(Cl)c(Cl)cc12
InChIKey: LSPKRLJAHNETQS-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: 50% inhibition of human C1r serine protease after 60 mins using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 341.58, ALogP 4.89, HBA 4, HBD 1, PSA 55.13, QED 0.72
Compound (SMILES): O=c1oc(Nc2ccccc2Cl)nc2cc(Cl)ccc12
InChIKey: RUZMMGYEGZJXRA-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: 50% inhibition of human C1r serine protease after 60 mins using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 307.14, ALogP 4.24, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): COc1cc2c(-c3ccc4c(c3)OCO4)c(C(=O)O)n(-c3ccc4c(c3)OCO4)c2cc1OC
InChIKey: XSMIQRFUKYUGQY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration against Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 461.43, ALogP 4.47, HBA 8, HBD 1, PSA 97.61, QED 0.47
Compound (SMILES): COc1ccc(-c2c(C(=O)O)n(-c3ccc4c(c3)OCO4)c3ccc(OCc4ccccc4)cc23)cc1
InChIKey: FDYWAWOHWCVFHZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration against Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 493.52, ALogP 6.31, HBA 6, HBD 1, PSA 79.15, QED 0.29
Compound (SMILES): CCc1c(-c2ccccc2)nc2ccccc2c1C(=O)NC(CC)c1ccccc1
InChIKey: RVDBXUCLTPUWIX-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]-MePhe7-NKB from human NK3 receptor expressed in CHO cells after 90 mins by gamma counting
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 394.52, ALogP 6.35, HBA 2, HBD 1, PSA 41.99, QED 0.41
Compound (SMILES): Cc1ccc(N2CC(O)=C(C(=O)Nc3ccc(OCCCCCCCn4cnnn4)cc3)C2=O)cc1
InChIKey: QSLFONCRUDTNTR-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by complex assay.
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 490.56, ALogP 3.81, HBA 8, HBD 2, PSA 122.47, QED 0.29
Compound (SMILES): O=c1oc(Nc2ccccc2I)nc2cc3ccccc3cc12
InChIKey: AEMRKAJMXFCCAC-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: 50% inhibition of human C1r serine protease after 60 mins using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 414.2, ALogP 4.69, HBA 4, HBD 1, PSA 55.13, QED 0.38
Compound (SMILES): CCCOc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)n2-c1ccc2c(c1)OCO2
InChIKey: JNPFHSPAJLZJHE-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration against Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 459.45, ALogP 5.24, HBA 7, HBD 1, PSA 88.38, QED 0.42
Compound (SMILES): O=c1oc(Nc2cc(Cl)ccc2Cl)nc2ccccc12
InChIKey: ZABGGFDOFFLQFO-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: 50% inhibition of human C1r serine protease after 60 mins using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 307.14, ALogP 4.24, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)n2C)CC1
InChIKey: BLFPEKXTSDYQOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 424.59, ALogP 3.65, HBA 5, HBD 0, PSA 40.95, QED 0.68
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(C(=O)N3CCCCC3)cc2)CC1
InChIKey: SYNTUEMBUHFZEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor of rat brain synaptosomal preparations
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 421.59, ALogP 4.42, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): O=C(Nc1ccc(OCCCCCCCn2cnnn2)cc1)C1=C(O)CN(c2ccc(Cl)cc2)C1=O
InChIKey: SXGJFXLBBNEVTF-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by complex assay.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 510.98, ALogP 4.15, HBA 8, HBD 2, PSA 122.47, QED 0.28
Compound (SMILES): NCCCCC(NC(=O)C1CCC1)C(=O)NC(Cc1ccccc1)C(=O)CCC(=O)N1CCCC1C(=O)O.O=C(O)C(F)(F)F
InChIKey: WYLMFRVBTIYYGD-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against porcine plasma Angiotensin I converting enzyme
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 528.65, ALogP 1.55, HBA 6, HBD 4, PSA 158.9, QED 0.25
Compound (SMILES): COc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)n2-c1ccc2c(c1)OCO2
InChIKey: QVBGHNXDORISAP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration against Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 431.4, ALogP 4.46, HBA 7, HBD 1, PSA 88.38, QED 0.51
Compound (SMILES): O=c1oc(Nc2ccccc2I)nc2cc(Cl)c(Cl)cc12
InChIKey: CREGIWQEAJRXDS-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: 50% inhibition of human C1r serine protease after 60 mins using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 433.03, ALogP 4.84, HBA 4, HBD 1, PSA 55.13, QED 0.59
Compound (SMILES): COc1ccc(-c2c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c3cc(OC)c(OC)cc23)cc1OC
InChIKey: OVPKPOGJHFVIFR-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration against Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 491.5, ALogP 4.82, HBA 8, HBD 1, PSA 97.61, QED 0.37
Compound (SMILES): O=C(O)c1c(-c2ccc3c(c2)OCO3)c2cc(OCc3ccccc3)ccc2n1-c1ccc2c(c1)OCO2
InChIKey: XJEFQVHNUODKBN-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration against Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 507.5, ALogP 6.03, HBA 7, HBD 1, PSA 88.38, QED 0.3
Compound (SMILES): c1cncc(OC2CCCNC2)c1
InChIKey: GHJPZQCAVQYABA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 178.23, ALogP 1.21, HBA 3, HBD 1, PSA 34.15, QED 0.74
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(/C=c2/[nH]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[nH]c2=O)cc1
InChIKey: QWSPAZWVAYSFKE-GAHATOAQSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 573.67, ALogP 3.84, HBA 6, HBD 4, PSA 141.35, QED 0.18
Compound (SMILES): O=C(NC(c1ccccc1)C(F)(F)F)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: ZSLSSZDNNDSSEF-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]-MePhe7-NKB from human NK3 receptor expressed in CHO cells after 90 mins by gamma counting
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 406.41, ALogP 5.94, HBA 2, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): c1cncc(OC2CCNC2)c1
InChIKey: DCWKRPJLVIHGCZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 164.21, ALogP 0.82, HBA 3, HBD 1, PSA 34.15, QED 0.7
Compound (SMILES): CC[C@@H](NC(=O)c1c(OCC(=O)O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: RJIWGNBRTQFKBW-OAQYLSRUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards cloned human Tachykinin receptor 2 (hNK-2) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 440.5, ALogP 5.25, HBA 4, HBD 2, PSA 88.52, QED 0.39
Compound (SMILES): O=c1oc(Nc2c(Cl)cccc2Cl)nc2ccccc12
InChIKey: YWFXJRLRNWPHKV-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: 50% inhibition of human C1r serine protease after 60 mins using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 307.14, ALogP 4.24, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): O=c1oc(Nc2ccccc2OC(F)(F)F)nc2ccccc12
InChIKey: QMPGYVFSCPYRTB-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: 50% inhibition of human C1r serine protease after 60 mins using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 322.24, ALogP 3.83, HBA 5, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: OZVBMTJYIDMWIL-AYFBDAFISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards Dopamine receptor D3 by displacement of [3H](+)-7-OH-DPAT.
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): COc1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: UXDFUVFNIAJEGM-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of wild type recombinant Staphylococcus aureus ATCC 25904 Sortase A expressed in Escherichia coli BL21 using Dabcyl-QALPETGEE-Edans as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 65700 nM (pChEMBL 4.179999828338623)
Descriptors: MW 318.37, ALogP 3.21, HBA 5, HBD 1, PSA 57.15, QED 0.85
Compound (SMILES): CC[C@H](NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: MQNYRKWJSMQECI-QFIPXVFZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of radiolabeled SB 222200 from human NK3 receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 380.49, ALogP 6.09, HBA 2, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): CC[C@@H](NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: MQNYRKWJSMQECI-JOCHJYFZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards cloned human Tachykinin receptor 2 (hNK-2) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 380.49, ALogP 6.09, HBA 2, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): O=c1oc(Nc2ccccc2I)nc2ccccc12
InChIKey: NVDRCKMNVTXDHD-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: 50% inhibition of human C1r serine protease after 60 mins using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 364.14, ALogP 3.54, HBA 4, HBD 1, PSA 55.13, QED 0.71
Compound (SMILES): COc1cccc2c1C1CCN(CCc3ccccc3)[C@H]1CC2
InChIKey: PPFLJANGUQOHFJ-GGYWPGCISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was evaluated for the binding affinity against [3H]U-86,170-labeled dopamine receptor D2 in cloned CHO cells
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 307.44, ALogP 4.04, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CCCN1CCC2c3cccc(O)c3CCC21
InChIKey: SHOJVFLWKSRVPH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Nc1nc2ccccc2c(=O)o1
InChIKey: YYPXNAAEYOJYES-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 162.15, ALogP 0.77, HBA 4, HBD 1, PSA 69.12, QED 0.62
Compound (SMILES): C=CCN1CCC2c3c(cccc3OC)CC[C@@H]21
InChIKey: VRRJFCMGNMFNOE-KZUDCZAMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Compound was evaluated for the binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in cloned CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): COc1ccc2c(-c3ccc4c(c3)OCO4)c(C(=O)O)n(-c3ccccc3)c2c1
InChIKey: BLTDJTIBJOLYTK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration against Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 387.39, ALogP 4.73, HBA 5, HBD 1, PSA 69.92, QED 0.55
Compound (SMILES): O=c1oc(Nc2ccccc2)nc2ccccc12
InChIKey: UUMLXNZZKFQMMR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 238.25, ALogP 2.93, HBA 4, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): C=CCN1CCC2c3cccc(OC)c3CC[C@@H]21
InChIKey: ZRAGXRIXRXDXCR-WUJWULDRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CCCOc1ccc2c(-c3ccc4c(c3)OCO4)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2c1
InChIKey: OYUYFTQOLVQNJA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration against Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 473.48, ALogP 5.3, HBA 7, HBD 1, PSA 88.38, QED 0.39
Compound (SMILES): CNc1nc2ccccc2c(=O)o1
InChIKey: DHZSTPSBUNTJIL-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 176.18, ALogP 1.23, HBA 4, HBD 1, PSA 55.13, QED 0.71
Compound (SMILES): COc1cccc(-c2c(C(=O)O)n(-c3ccc4c(c3)OCO4)c3ccc(OC)cc23)c1
InChIKey: ZNONZUGWGQAXGQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration against Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 417.42, ALogP 4.74, HBA 6, HBD 1, PSA 79.15, QED 0.51
Compound (SMILES): COc1ccc(-n2c(C(=O)O)c(-c3ccc4c(c3)OCO4)c3ccccc32)cc1
InChIKey: DBJPCGMGGNNEAZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration against Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 387.39, ALogP 4.73, HBA 5, HBD 1, PSA 69.92, QED 0.55
Compound (SMILES): O=C(Nc1ccc(OCCCCCCCn2cnnn2)cc1)c1c(O)nc2ccc(-c3cc4ccccc4s3)cc2c1O
InChIKey: PRPHKUDXICJZSD-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by complex assay.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 594.7, ALogP 6.8, HBA 10, HBD 3, PSA 135.28, QED 0.13
Compound (SMILES): C=CCN1CCC2c3cccc(O)c3CCC21
InChIKey: MHHLELSXRBTNRD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 229.32, ALogP 2.68, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1cc2c(-c3ccc4c(c3)OCO4)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2cc1OCc1ccccc1
InChIKey: BOQQYCYLUTYLGS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration against Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 551.55, ALogP 6.1, HBA 8, HBD 1, PSA 97.61, QED 0.25
Compound (SMILES): O=C(O)c1c(-c2ccc3c(c2)OCO3)c2cc3c(cc2n1Cc1ccc2c(c1)OCO2)OCO3
InChIKey: PGDSQHCYBSJOHQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration against Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 459.41, ALogP 4.24, HBA 8, HBD 1, PSA 97.61, QED 0.48
Compound (SMILES): COc1ccc(-n2c(C(=O)O)c(-c3ccc4c(c3)OCO4)c3cc(OC)ccc32)cc1
InChIKey: JUSDJOXOWICNLZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration against Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 417.42, ALogP 4.74, HBA 6, HBD 1, PSA 79.15, QED 0.51
Compound (SMILES): COc1cc2c(-c3ccc4c(c3)OCO4)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2cc1OC
InChIKey: QXUMYHYMXFAQPE-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration against Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 475.45, ALogP 4.53, HBA 8, HBD 1, PSA 97.61, QED 0.43
Compound (SMILES): O=c1oc(Nc2ccccc2Cl)nc2ccccc12
InChIKey: ANLDBEZHIRNLQU-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: 50% inhibition of human C1r serine protease after 60 mins using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 272.69, ALogP 3.59, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): O=C(O)c1c(-c2ccc3c(c2)OCO3)c2cc(Cl)ccc2n1-c1ccccc1
InChIKey: PEKHHFMAPLLVON-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration against Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 391.81, ALogP 5.38, HBA 4, HBD 1, PSA 60.69, QED 0.51
Compound (SMILES): Cc1ccccc1Nc1nc2ccccc2c(=O)o1
InChIKey: ONVPEWWLIQOMJB-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: 50% inhibition of human C1r serine protease after 60 mins using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 252.27, ALogP 3.24, HBA 4, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): O=c1oc(Nc2ccccc2I)nc2cc([N+](=O)[O-])ccc12
InChIKey: FPVBAAYYWDYGKN-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: 50% inhibition of human C1r serine protease after 60 mins using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 409.14, ALogP 3.44, HBA 6, HBD 1, PSA 98.27, QED 0.4
Compound (SMILES): COc1cc2nc(Nc3ccccc3I)oc(=O)c2cc1OC
InChIKey: IEKFPDWYWYXPDJ-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: 50% inhibition of human C1r serine protease after 60 mins using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 424.19, ALogP 3.55, HBA 6, HBD 1, PSA 73.59, QED 0.65
Compound (SMILES): CC(C)Oc1c(C(=O)O)sc2ccc(OCc3ccccc3)cc12
InChIKey: MFIHFDWJBWXRFD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity for human endothelin A receptor expressed in Ltk cells.
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 342.42, ALogP 4.97, HBA 4, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): CCCCc1c(-c2ccccc2)nc2ccccc2c1C(=O)NC(CC)c1ccccc1
InChIKey: RBDFPECNPXDUQF-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]-MePhe7-NKB from human NK3 receptor expressed in CHO cells after 90 mins by gamma counting
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 422.57, ALogP 7.13, HBA 2, HBD 1, PSA 41.99, QED 0.33
Compound (SMILES): CCCN1CCC2c3c(O)cccc3CCC21
InChIKey: UVOXCNCVSFLEPX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against [3H]raclopride-labeled dopamine receptor D2 in rat striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): C=CCN1CCC2c3c(O)cccc3CCC21
InChIKey: NLAWPJROLJRPAW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 229.32, ALogP 2.68, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)n2-c1ccccc1
InChIKey: OBVDNWFVCACROJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration against Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 387.39, ALogP 4.73, HBA 5, HBD 1, PSA 69.92, QED 0.55
Compound (SMILES): COc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)n2Cc1ccc2c(c1)OCO2
InChIKey: ILZVJSNYGMVWLP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration against Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 445.43, ALogP 4.52, HBA 7, HBD 1, PSA 88.38, QED 0.48
Compound (SMILES): Cc1cccc2nc(NC(C)C)oc(=O)c12
InChIKey: KYGGCZMWHBADHK-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory concentration against human cytomegalovirus protease variant expressing a beta galactosidase reporter gene
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 218.26, ALogP 2.32, HBA 4, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): COc1ccc2nc(Nc3ccccc3I)oc(=O)c2c1
InChIKey: XWUFGDIXAGRLID-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: 50% inhibition of human C1r serine protease after 60 mins using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 394.17, ALogP 3.54, HBA 5, HBD 1, PSA 64.36, QED 0.69
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NCc1ccc2ccccc2c1
InChIKey: NDGXLFMTOPBCAY-NRFANRHFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 5 receptor
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 343.43, ALogP 3.51, HBA 2, HBD 3, PSA 70.91, QED 0.5
Compound (SMILES): COc1ccc(CN[C@@H](CCCN=C(N)N)C(N)=O)cc1OC
InChIKey: JVPAAHOIVMGKJI-NSHDSACASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 323.4, ALogP -0.3, HBA 5, HBD 4, PSA 137.98, QED 0.26
Compound (SMILES): COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1
InChIKey: HJORMJIFDVBMOB-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei recombinant TbrPDEB1 expressed in Sf21 insect cells assessed as reduction of [3H]-cAMP hydrolysis by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.35, ALogP 2.62, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CCCc1cc(C(=O)O)ccc1OC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2
InChIKey: JPPYWKVKLSBQJM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Ability to displace endothelin ([125I]ET1) from human Endothelin A receptor
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 539.61, ALogP 4.81, HBA 7, HBD 2, PSA 128.23, QED 0.38
Compound (SMILES): N#Cc1ccc(C2CCCc3cncn32)cc1
InChIKey: CLPFFLWZZBQMAO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory concentration against human cytochrome P450 11B2 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 223.28, ALogP 2.68, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): COC(CC(C)C)c1ccc2cc(-c3ccc(CC(Cc4ccc(C(F)(F)P(=O)(O)O)cc4)(c4ccccc4)n4nnc5ccccc54)cc3)cc(P(=O)(O)O)c2n1
InChIKey: USHZWXCUJLENMD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibitory activity against T cell protein tyrosine phosphatase
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 826.77, ALogP 8.64, HBA 7, HBD 4, PSA 167.89, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIKey: RCYZJMHAZBYKMI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibitory activity against T cell protein tyrosine phosphatase
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 674.67, ALogP 6.2, HBA 6, HBD 3, PSA 148.4, QED 0.15