lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1ccccc1N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: JTBVPIHWMWILJU-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by luciferase reporter transactivation assay
Measurement: EC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 484.55, ALogP 5.58, HBA 6, HBD 2, PSA 101.66, QED 0.27
Compound (SMILES): O=C(Nc1ccncc1)C1c2ccccc2Oc2ccccc21
InChIKey: MGHLZEVMIBMMIV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 302.33, ALogP 3.96, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CC1CCC(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)CC1
InChIKey: ICFUCABJWQGTGU-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi CYP51 expressed in Escherichia coli by spectral titration
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 404.51, ALogP 4.06, HBA 3, HBD 3, PSA 86.88, QED 0.58
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl
InChIKey: HKXUTOXQIDBDAL-UQIIZPHYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O02662
Assay: Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 496.63, ALogP 3.7, HBA 6, HBD 3, PSA 104.73, QED 0.35
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2COCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: HKLGBIAIHDSNGD-OKYOBFRVSA-N
Target: Integrin alpha-V/alpha-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from integrin alphaVbeta5 receptor in human placenta by microplate scintillation counter
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 588.62, ALogP -3.22, HBA 8, HBD 8, PSA 245.14, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H]2COCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: HKLGBIAIHDSNGD-INDMIFKZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I] echistatin from alphaVbeta3 integrin isolated from human placenta after 3 hrs by liquid scintillation counter
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 588.62, ALogP -3.22, HBA 8, HBD 8, PSA 245.14, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)N[C@@H]2CCC[C@@H]3CC[C@@H](C1=O)N3C2=O
InChIKey: MYSBVCKSODARFZ-SEBNEYGDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from integrin alphaVbeta3 receptor in human placenta by microplate scintillation counter
Measurement: IC50 = 5.64 nM (pChEMBL 8.25)
Descriptors: MW 479.54, ALogP -2.22, HBA 7, HBD 7, PSA 206.81, QED 0.12
Compound (SMILES): Cn1c(N)nc2c(Oc3ccc(C(=O)NCCC(=O)O)cc3)cccc21
InChIKey: DEGSBCDGZXIDKC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to human integrin alphavbeta3 receptor by TRF assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 354.37, ALogP 2.15, HBA 6, HBD 3, PSA 119.47, QED 0.62
Compound (SMILES): Cn1c(N)nc2c(Oc3ccc4c(c3)CN(CCC(=O)O)C4=O)cccc21
InChIKey: FZSPARDKXKVYGG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to human integrin alphavbeta3 receptor by TRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 366.38, ALogP 2.38, HBA 6, HBD 2, PSA 110.68, QED 0.72
Compound (SMILES): Cn1c(N)nc2c(Oc3ccc4c(c3)CCN(CCC(=O)O)C4=O)cccc21
InChIKey: VREIRRHIFCOWDQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to human integrin alphavbeta3 receptor by TRF assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 380.4, ALogP 2.42, HBA 6, HBD 2, PSA 110.68, QED 0.7
Compound (SMILES): Cn1c(N)nc2c(Oc3ccc4c(c3)CCCN(CCC(=O)O)C4=O)cccc21
InChIKey: AGJHDEIJXGZDRQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to human integrin alphavbeta3 receptor by TRF assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 394.43, ALogP 2.81, HBA 6, HBD 2, PSA 110.68, QED 0.69
Compound (SMILES): O=C(O)CCN1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O
InChIKey: ICQZVEJBMQHJOC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to human integrin alphavbeta3 receptor by TRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 406.44, ALogP 3.12, HBA 6, HBD 2, PSA 96.69, QED 0.68
Compound (SMILES): O=C(O)CC(c1ccc2c(c1)OCO2)N1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O
InChIKey: MLCFOKYQRPBDTP-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to human integrin alphavbeta3 receptor by TRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 526.55, ALogP 4.59, HBA 8, HBD 2, PSA 115.15, QED 0.38
Compound (SMILES): O=C(O)CC(c1cccnc1)N1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O
InChIKey: IZJKOCVIGXNCTL-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to human integrin alphavbeta3 receptor by TRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 483.53, ALogP 4.25, HBA 7, HBD 2, PSA 109.58, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2COCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: HKLGBIAIHDSNGD-OKYOBFRVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from integrin alphaVbeta3 receptor in human placenta by microplate scintillation counter
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 588.62, ALogP -3.22, HBA 8, HBD 8, PSA 245.14, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H]2COCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: HKLGBIAIHDSNGD-INDMIFKZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from integrin alphaVbeta3 receptor in human placenta by microplate scintillation counter
Measurement: IC50 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 588.62, ALogP -3.22, HBA 8, HBD 8, PSA 245.14, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)N[C@@H]2CCC[C@@H]3CC[C@@H](C1=O)N3C2=O
InChIKey: MYSBVCKSODARFZ-SEBNEYGDSA-N
Target: Integrin alpha-V/alpha-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from integrin alphaVbeta5 receptor in human placenta by microplate scintillation counter
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 479.54, ALogP -2.22, HBA 7, HBD 7, PSA 206.81, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H]2COCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: HKLGBIAIHDSNGD-INDMIFKZSA-N
Target: Integrin alpha-V/alpha-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from integrin alphaVbeta5 receptor in human placenta by microplate scintillation counter
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 588.62, ALogP -3.22, HBA 8, HBD 8, PSA 245.14, QED 0.09
Compound (SMILES): Cn1c(N)nc2c(Oc3ccc4c(c3)CN(CCC(=O)O)C4=O)cccc21
InChIKey: FZSPARDKXKVYGG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to human integrin alpha2beta3 receptor by TRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.38, ALogP 2.38, HBA 6, HBD 2, PSA 110.68, QED 0.72
Compound (SMILES): Cn1c(N)nc2c(Oc3ccc4c(c3)CCN(CCC(=O)O)C4=O)cccc21
InChIKey: VREIRRHIFCOWDQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to human integrin alpha2beta3 receptor by TRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.4, ALogP 2.42, HBA 6, HBD 2, PSA 110.68, QED 0.7
Compound (SMILES): Cn1c(N)nc2c(Oc3ccc4c(c3)CCCN(CCC(=O)O)C4=O)cccc21
InChIKey: AGJHDEIJXGZDRQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to human integrin alpha2beta3 receptor by TRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.43, ALogP 2.81, HBA 6, HBD 2, PSA 110.68, QED 0.69
Compound (SMILES): O=C(O)CCN1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O
InChIKey: ICQZVEJBMQHJOC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to human integrin alpha2beta3 receptor by TRF assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 406.44, ALogP 3.12, HBA 6, HBD 2, PSA 96.69, QED 0.68
Compound (SMILES): O=C(O)CC(c1ccc2c(c1)OCO2)N1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O
InChIKey: MLCFOKYQRPBDTP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to human integrin alpha2beta3 receptor by TRF assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 526.55, ALogP 4.59, HBA 8, HBD 2, PSA 115.15, QED 0.38
Compound (SMILES): O=C(O)CC(c1cccnc1)N1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O
InChIKey: IZJKOCVIGXNCTL-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to human integrin alpha2beta3 receptor by TRF assay
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 483.53, ALogP 4.25, HBA 7, HBD 2, PSA 109.58, QED 0.42
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1C[S+]([O-])[C@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: WLUMBDZYACAKKA-YYHZLDICSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 362.56, ALogP 3.81, HBA 2, HBD 0, PSA 32.29, QED 0.6
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: YJOAFZBDECYIKB-UYNZSIRJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 603.7, ALogP 3.87, HBA 7, HBD 3, PSA 124.22, QED 0.22
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: XGLRKMGBEOEUSM-HJCKZFGESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-[Nle4, D-Phe7]alpha-MSH from human melanocortin 1 receptor expressed in HEK293 cells
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 853.96, ALogP 0.96, HBA 10, HBD 9, PSA 300.63, QED 0.04
Compound (SMILES): C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CC[N+]6(CCCCC6)CC5)c4)ccc3F)c2)CCN1.[I-]
InChIKey: SHVWXJJGDJGCGJ-JCOPYZAKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR based single concentration kinetic assay
Measurement: Kd = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 584.8, ALogP 5.03, HBA 4, HBD 2, PSA 47.61, QED 0.36
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: IFADQYXYNMCYQZ-UYCLPYRZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 588.69, ALogP 3.44, HBA 7, HBD 4, PSA 141.01, QED 0.16
Compound (SMILES): Cc1cn2cc(CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)OC(C)C)cc3)[n+](Cc3ccc4ccccc4c3)c2s1.O=C([O-])C(F)(F)F
InChIKey: MYTTVAMSBJDWCJ-GXUZKUJRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by single concentration kinetic FLIPR assay
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 676.82, ALogP 6.12, HBA 7, HBD 4, PSA 125.05, QED 0.1
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: DSNRGNKZNJTMAH-JXPUCNARSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 598.68, ALogP 3.73, HBA 7, HBD 3, PSA 138.78, QED 0.24
Compound (SMILES): Cc1ccc([C@H]2CCC[N+]2(C)C)o1.[I-]
InChIKey: KYIQLEVPUSNDHE-HNCPQSOCSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 180.27, ALogP 2.5, HBA 1, HBD 0, PSA 13.14, QED 0.61
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1.[Br-].[Br-]
InChIKey: NCCWAKZSUDBIFO-KSFVCJPHSA-L
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Displacement of [I125]apamine from Wistar rat recombinant SK3 channel expressed in HEK293 cells
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 586.9, ALogP 6.5, HBA 4, HBD 0, PSA 52.6, QED 0.28
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc(F)cc3)C2)cc1.[I-]
InChIKey: MULHJPPLPOONQR-YOZJSLMESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 563.65, ALogP 3.98, HBA 5, HBD 4, PSA 116.76, QED 0.22
Compound (SMILES): C=CC[N+]1(Cc2cccc(O)c2)CCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)Nc2ccc(C(=O)OC(C)C)cc2)C1.[I-]
InChIKey: VCQOIIBIEPQYAA-NSZULBDUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 615.75, ALogP 4.88, HBA 6, HBD 5, PSA 136.99, QED 0.11
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3ccc(F)cc3)C2)cc1.[I-]
InChIKey: BLEOSRYRMWBYNE-GBUJFNHDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 577.68, ALogP 4.37, HBA 5, HBD 4, PSA 116.76, QED 0.21
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: LVEKZLJAWFLJNQ-BRNFCIBVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 677.78, ALogP 5.09, HBA 7, HBD 3, PSA 132.06, QED 0.11
Compound (SMILES): Cc1noc(-c2ccc(NC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H]3CCC[N+](C)(Cc4ccc(O)cc4)C3)cc2)n1.[I-]
InChIKey: KBJPPKSFFDIUDK-RFRXDZATSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 585.69, ALogP 4.11, HBA 7, HBD 5, PSA 149.61, QED 0.19
Compound (SMILES): Cc1ccc(C2CCC[N+]2(C)C)o1.[I-]
InChIKey: KYIQLEVPUSNDHE-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 180.27, ALogP 2.5, HBA 1, HBD 0, PSA 13.14, QED 0.61
Compound (SMILES): Cc1ccc([C@@H]2CCC[N+]2(C)C)o1.[I-]
InChIKey: KYIQLEVPUSNDHE-PPHPATTJSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 180.27, ALogP 2.5, HBA 1, HBD 0, PSA 13.14, QED 0.61
Compound (SMILES): C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CC[N+](C)(C)CC5)c4)ccc3F)c2)CCN1.O=C([O-])C(F)(F)F
InChIKey: YBEYGDJWJWOQAQ-UQIIZPHYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells assessed as acetylcholine-induced change in cytosolic calcium concentration by FLIPR assay
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 544.74, ALogP 4.11, HBA 4, HBD 2, PSA 47.61, QED 0.42
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3ccc(O)cc3)C2)s1.[I-]
InChIKey: ASIDMQKXUIKLCY-ZIIGJBQBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: Kd = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 595.74, ALogP 4.38, HBA 7, HBD 5, PSA 136.99, QED 0.17
Compound (SMILES): CC(C)NC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3ccc(O)cc3)C2)cc1.[I-]
InChIKey: LGMGQBHYUNQXHA-RVMAVJEGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 588.73, ALogP 3.89, HBA 5, HBD 6, PSA 139.79, QED 0.2
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: YEVPWEXYCSXNFL-VNOCRLHUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 641.67, ALogP 4.88, HBA 6, HBD 3, PSA 114.99, QED 0.21
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: QOWCZPCRIOUVQI-UYCLPYRZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 608.12, ALogP 4.51, HBA 6, HBD 3, PSA 114.99, QED 0.23
Compound (SMILES): CCN1C(c2ccccc2)=C(c2ccccc2)S/C1=C/C=C/c1sc2c3ccccc3ccc2[n+]1CC.[Cl-]
InChIKey: XMUPGSHCCWRJKT-UHFFFAOYSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS Coronavirus 3C-like protease expressed in Escherichia coli
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 517.74, ALogP 8.81, HBA 3, HBD 0, PSA 7.12, QED 0.21
Compound (SMILES): C[N+]1(C)CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3.[Cl-]
InChIKey: RLJKFAMYSYWMND-GRTNUQQKSA-M
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Displacement of [I125]apamine from Wistar rat recombinant SK3 channel expressed in HEK293 cells
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 382.39, ALogP 2.73, HBA 6, HBD 0, PSA 63.22, QED 0.56
Compound (SMILES): CCC(=C\c1sc2cc(C)c(C)cc2[n+]1CC)/C=C1/Sc2cc(/C=C/c3ccccc3)ccc2N1CC.[Cl-]
InChIKey: AMVJFNIDTMSNHR-WPDLWGESSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS Coronavirus 3C-like protease expressed in Escherichia coli
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 523.79, ALogP 9.26, HBA 3, HBD 0, PSA 7.12, QED 0.18
Compound (SMILES): COc1cc2c(cc1O)C[C@@H]1c3cc(O)c(O)cc3C[C@H]3c4cc(O)c(O)cc4CC[N@@+]213.O=C([O-])C(F)(F)F
InChIKey: MYYPZJCCSUNJKI-OCKLZYFZSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3-induced transfer of [gamma33P]ATP to biotinylated ATF2 by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.47, ALogP 3.68, HBA 6, HBD 5, PSA 110.38, QED 0.3
Compound (SMILES): C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-]
InChIKey: JRRNZNSGDSFFIR-UHFFFAOYSA-M
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of 4-(4-(dimethylamino)styryl)-N-methylpyridinium uptake at human OCT1 expressed in HEK293 cells by confocal microscopy
Measurement: IC50 = 64900 nM (pChEMBL 4.190000057220459)
Descriptors: MW 340.44, ALogP 2.7, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1C[S+]([O-])[C@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: WLUMBDZYACAKKA-QCBZKDDCSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 362.56, ALogP 3.81, HBA 2, HBD 0, PSA 32.29, QED 0.6
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: OXNNJOPPFIDIDT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 425.51, ALogP 4.74, HBA 4, HBD 1, PSA 43.6, QED 0.47
Compound (SMILES): Nc1c([N+](=O)[O-])ncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: YVRCVGZPIYHJLU-AFCXAGJDSA-N
Target: Multifunctional protein ADE2 (SINGLE PROTEIN), Gallus gallus
UniProt: P38024
Assay: Inhibition of Gallus gallus AIR carboxylase by CAIR decarboxylation assay
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 340.19, ALogP -1.9, HBA 10, HBD 5, PSA 203.43, QED 0.23
Compound (SMILES): O=[N+]([O-])c1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cn1
InChIKey: XMHFVPLENCGVAN-XVFCMESISA-N
Target: Multifunctional protein ADE2 (SINGLE PROTEIN), Gallus gallus
UniProt: P38024
Assay: Inhibition of Gallus gallus AIR carboxylase by CAIR decarboxylation assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 325.17, ALogP -1.48, HBA 9, HBD 4, PSA 177.41, QED 0.28
Compound (SMILES): Nc1c([N+](=O)[O-])cnn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: BXPNXALUNMZADS-UAKXSSHOSA-N
Target: Multifunctional protein ADE2 (SINGLE PROTEIN), Gallus gallus
UniProt: P38024
Assay: Inhibition of Gallus gallus AIR carboxylase by CAIR decarboxylation assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 340.19, ALogP -1.9, HBA 10, HBD 5, PSA 203.43, QED 0.23
Compound (SMILES): O=[N+]([O-])c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1
InChIKey: BUPRWIOMFPRGNU-FNCVBFRFSA-N
Target: Multifunctional protein ADE2 (SINGLE PROTEIN), Gallus gallus
UniProt: P38024
Assay: Inhibition of Gallus gallus AIR carboxylase by CAIR decarboxylation assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.18, ALogP -0.88, HBA 8, HBD 4, PSA 164.52, QED 0.31
Compound (SMILES): O=[N+]([O-])c1cnn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1
InChIKey: VYAFGFXAAIOYTG-WCTZXXKLSA-N
Target: Multifunctional protein ADE2 (SINGLE PROTEIN), Gallus gallus
UniProt: P38024
Assay: Inhibition of Gallus gallus AIR carboxylase by CAIR decarboxylation assay
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 325.17, ALogP -1.48, HBA 9, HBD 4, PSA 177.41, QED 0.28
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cc(-c2ccc(O)c(F)c2)n[nH]c1=O
InChIKey: AGGRRECHHOVABN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 373.77, ALogP 2.87, HBA 4, HBD 3, PSA 95.08, QED 0.65
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2cc3ccccc3cn2)cn1
InChIKey: GFPBJOCJVKFSBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 290.29, ALogP 2.54, HBA 5, HBD 2, PSA 103.59, QED 0.75
Compound (SMILES): CC(C)(O)c1ccc2c(c1)NC(=O)c1ccc(Nc3ccncc3)cc1N2
InChIKey: WJRCSUVKRQODKT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 360.42, ALogP 4.36, HBA 5, HBD 4, PSA 86.28, QED 0.56
Compound (SMILES): CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCC(F)F)cc31)N(C)S(=O)(=O)CC2
InChIKey: XQBSYJKOKFDCEX-NZQKXSOJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells expressing wild type APP assessed as inhibition of intracellular amyloid beta-40 secretion
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 534.63, ALogP 2.54, HBA 6, HBD 3, PSA 103.67, QED 0.37
Compound (SMILES): CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCC(F)(F)F)cc31)N(C)S(=O)(=O)CC2
InChIKey: RSFSVTXVNZOHJN-NZQKXSOJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells expressing wild type APP assessed as inhibition of intracellular amyloid beta-40 secretion
Measurement: IC50 = 2109 nM (pChEMBL 5.679999828338623)
Descriptors: MW 552.62, ALogP 2.84, HBA 6, HBD 3, PSA 103.67, QED 0.38
Compound (SMILES): COC(=O)c1ccc(-c2n[nH]c3c2Cc2cc(CN[C@H]4CC[C@H](O)CC4)ccc2-3)o1
InChIKey: MCIHIBVPUQANQG-WKILWMFISA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 407.47, ALogP 3.42, HBA 6, HBD 3, PSA 100.38, QED 0.44
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1ccc2c(c1)C(=O)NC2=O
InChIKey: RFDSMRVWJGNISA-NSHDSACASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 275.31, ALogP 1.03, HBA 4, HBD 3, PSA 101.29, QED 0.7
Compound (SMILES): Nc1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccc(C(F)(F)F)cc5F)c4)c3c2)c1
InChIKey: JOMWSHSKTIDLKD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9-baculovirus system
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 505.48, ALogP 7.28, HBA 3, HBD 4, PSA 95.83, QED 0.15
Compound (SMILES): O=C(O)c1cccc2c(=O)c3ccccc3[nH]c12
InChIKey: BATAOFZEDHPRTM-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to 15N-labeled recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) assessed as 1H/13N chemical shift perturbation by measuring dissociation constant by NMR titration analysis
Measurement: Kd = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 239.23, ALogP 2.38, HBA 2, HBD 2, PSA 70.16, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)NC(C)=O)C(=O)O
InChIKey: SXNOKYNIIHGUGV-KXYCXDMKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 676.72, ALogP 3.24, HBA 7, HBD 6, PSA 219.51, QED 0.1
Compound (SMILES): C=CCOC(=O)N[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)C(=O)N[C@H](C)c1ccc([N+](=O)[O-])cc1
InChIKey: OPGNLZULFMMEBE-HOYKHHGWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 604.57, ALogP 3.74, HBA 8, HBD 4, PSA 205.48, QED 0.1
Compound (SMILES): CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(/C=C/C(N)=O)c1)NC(=O)OC(C)(C)C
InChIKey: KBSPPLPYKGTQNC-LVANHBEFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 610.66, ALogP 3.37, HBA 7, HBD 5, PSA 205.43, QED 0.13
Compound (SMILES): COc1cc2c(cc1OCCCCO)Nc1cc(Nc3cc(F)nc(F)c3)ccc1C(=O)N2
InChIKey: DSBNXQHRCXZMLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 456.45, ALogP 4.57, HBA 7, HBD 4, PSA 104.74, QED 0.29
Compound (SMILES): COC(=O)c1c(O)cccc1OC(/C=C/c1cccc(-c2cc(C(=O)O)no2)c1)CO
InChIKey: JHAAKRKBUUYJTG-CMDGGOBGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 425.39, ALogP 2.99, HBA 8, HBD 3, PSA 139.32, QED 0.46
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2cc(Br)ccc2N2CCC[C@H](O)C2)cn1
InChIKey: BBKALDDXSCLMBB-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 417.27, ALogP 2.72, HBA 6, HBD 3, PSA 114.17, QED 0.71
Compound (SMILES): Cc1cc(O)ccc1-c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1
InChIKey: VFTAGJFGUKLKPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 340.39, ALogP 4.79, HBA 3, HBD 3, PSA 77.59, QED 0.43
Compound (SMILES): CN1C[C@@H]2[C@H](C1)[C@H]2CN(Cc1cccc(Cl)c1)C(=O)c1cn(C)cn1
InChIKey: GGOFKOFOQJFNFE-FVQHAEBGSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Binding affinity to GlyT1
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 358.87, ALogP 2.52, HBA 4, HBD 0, PSA 41.37, QED 0.82
Compound (SMILES): Cc1ccc(CN2CCC(=Cc3ccc(C(=O)N[C@H](C)c4ccc(Br)cc4)cc3)CC2)c2ccccc12
InChIKey: XTUOBBPEWSMLIF-XMMPIXPASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCH1 receptor
Measurement: Ki = 1413 nM (pChEMBL 5.849999904632568)
Descriptors: MW 553.54, ALogP 8.08, HBA 2, HBD 1, PSA 32.34, QED 0.26
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)NC(Cc2nccs2)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: FIFPQFGGQGKHJN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 695.75, ALogP 2.3, HBA 9, HBD 6, PSA 232.4, QED 0.09
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCCN1CCc2ccc(N(C(=O)C(=O)O)c3ccccc3C(=O)O)cc2C1
InChIKey: IQXHIMTYYYGKSD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 576.6, ALogP 4.23, HBA 8, HBD 3, PSA 153.91, QED 0.17
Compound (SMILES): CCCn1c(C)c(C(=O)c2cccc3ccc(C)cc23)c2ccccc21
InChIKey: AYSKEJYDZUJEIT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 343.56 nM (pChEMBL 6.460000038146973)
Descriptors: MW 341.45, ALogP 6.05, HBA 2, HBD 0, PSA 22, QED 0.41
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N2CCC[C@@H]2C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: YILDDYNFPHJHEC-ANWICMFUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 638.67, ALogP 2.11, HBA 7, HBD 5, PSA 210.72, QED 0.15
Compound (SMILES): N#Cc1ccc(-c2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: NJUOLWKIAIFTKT-BJMVGYQFSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 264.28, ALogP 2.74, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(CC3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)c1
InChIKey: AXLJNTIGRWNBSE-OAQYLSRUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCH1 receptor
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 486.61, ALogP 5.37, HBA 5, HBD 1, PSA 60.03, QED 0.46
Compound (SMILES): CN(C)c1ccc(-c2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: MMFSJDSXLQGUDW-LFYBBSHMSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 282.34, ALogP 2.94, HBA 3, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc3[nH]ccc3c2)cc1)NO
InChIKey: SDRNOGXZBAWOTL-FPYGCLRLSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 278.31, ALogP 3.35, HBA 2, HBD 3, PSA 65.12, QED 0.39
Compound (SMILES): O=C(/C=C/C=C/c1ccc(-c2ccccc2)cc1)NO
InChIKey: ZKTDNDPZXGIREF-REZHQCRGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 265.31, ALogP 3.43, HBA 2, HBD 2, PSA 49.33, QED 0.38
Compound (SMILES): CCCCCn1cc(C(=O)c2ccc(C)c3ccccc23)c2ccccc21
InChIKey: HUKJQMKQFWYIHS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 0.6902 nM (pChEMBL 9.15999984741211)
Descriptors: MW 355.48, ALogP 6.52, HBA 2, HBD 0, PSA 22, QED 0.28
Compound (SMILES): C[C@@H](NC(=O)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccc(Cl)cc1
InChIKey: JPFPCRQLYBJTOX-HXUWFJFHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCH1 receptor
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 491.03, ALogP 6.01, HBA 4, HBD 1, PSA 50.8, QED 0.44
Compound (SMILES): CC(C)Oc1cccc(NC(=O)c2ccc(OCC(=N)N)c(Br)c2)c1
InChIKey: NEVXKRRTTJNLNX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 406.28, ALogP 3.8, HBA 4, HBD 3, PSA 97.43, QED 0.48
Compound (SMILES): COc1ccc(-c2ccc(/C=C/C=C/C(=O)NO)cc2)cc1
InChIKey: FXNPBRHKCIZIAB-ZUVMSYQZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 295.34, ALogP 3.44, HBA 3, HBD 2, PSA 58.56, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccc(-c2ccc(O)cc2)c1)NO
InChIKey: PEUKSPCAHSCJAC-RUDMXATFSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 255.27, ALogP 2.58, HBA 3, HBD 3, PSA 69.56, QED 0.45
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CCN2C(=O)[C@H](NC(=O)CCC(=O)O)CSc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIKey: NZQPQNQGWUSMJK-UNTBIKODSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 497.58, ALogP 1.47, HBA 6, HBD 5, PSA 165.68, QED 0.24
Compound (SMILES): O=C(Cc1cccs1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: MUQJGEYBBHCTJB-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 426.54, ALogP 3.21, HBA 6, HBD 4, PSA 90.82, QED 0.35
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(CC2CCN(Cc3ccc4c(c3)OC(F)(F)O4)CC2)cc1)c1ccc(I)cc1
InChIKey: IBLWFNXGWOHVQN-AREMUKBSSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCH1 receptor
Measurement: Ki = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 632.49, ALogP 6.95, HBA 4, HBD 1, PSA 50.8, QED 0.27
Compound (SMILES): CCCc1ccc(C(=O)c2cn(CCC)c3ccccc23)c2ccccc12
InChIKey: BMOMWXXAVVSIRU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 355.48, ALogP 6.39, HBA 2, HBD 0, PSA 22, QED 0.37
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(CC2CCN(Cc3ccc4cncnc4c3)CC2)cc1)c1ccc(I)cc1
InChIKey: UXGQHFIUYOCMOZ-GDLZYMKVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCH1 receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 604.54, ALogP 6.57, HBA 4, HBD 1, PSA 58.12, QED 0.23
Compound (SMILES): N=C(N)NC(=O)c1ccc(/C=C/c2ccccc2)c(Nc2ncccn2)c1
InChIKey: AXAXBQFPHDKVHM-BQYQJAHWSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 358.41, ALogP 3.01, HBA 5, HBD 4, PSA 116.78, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: MWGFKZGIAGFVOI-LBPRGKRZSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 516.46, ALogP 1.96, HBA 11, HBD 6, PSA 218.85, QED 0.21
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CCN2C(=O)[C@@H](NCC(=O)O)CSc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIKey: NKTJKVISRFDCFS-NTISSMGPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a by spectrophotometry
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 455.54, ALogP 1.16, HBA 6, HBD 5, PSA 148.61, QED 0.28
Compound (SMILES): CCCn1cc(C(=O)c2ccc(CC)c3ccccc23)c2ccccc21
InChIKey: NDMJIRUJOQIHLL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 33.04 nM (pChEMBL 7.480000019073486)
Descriptors: MW 341.45, ALogP 6, HBA 2, HBD 0, PSA 22, QED 0.41
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccc(CC)cc23)c2ccccc21
InChIKey: NLUGKAUYCBHVKU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 8.414 nM (pChEMBL 8.069999694824219)
Descriptors: MW 369.51, ALogP 6.78, HBA 2, HBD 0, PSA 22, QED 0.26
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2ccc(CCCC)c3ccccc23)c2ccccc21
InChIKey: MZJYEWXYEBBSAL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 42.07 nM (pChEMBL 7.380000114440918)
Descriptors: MW 411.59, ALogP 7.87, HBA 2, HBD 0, PSA 22, QED 0.2
Compound (SMILES): COC(=O)Nc1cccc2ccc(C(=N)N)cc12
InChIKey: QRWVPIXNCDJOGY-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 243.27, ALogP 2.3, HBA 3, HBD 3, PSA 88.2, QED 0.56
Compound (SMILES): S=c1ccc2c(OCCCCOc3ccccc3)c3ccoc3cc2o1
InChIKey: VCYFZTRYFXEQSM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 potassium channel expressed in mouse L929 cells by whole cell patch clamp
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 366.44, ALogP 6.15, HBA 5, HBD 0, PSA 44.74, QED 0.29
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(CN)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: PWIGDOOGMSIMEI-VZYDHVRKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by spectrometry
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 566.71, ALogP 1.67, HBA 7, HBD 5, PSA 171.47, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(-c4ccccc4)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: GRQGKGULODRPQU-HZPIKELBSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 613.77, ALogP 3.88, HBA 6, HBD 4, PSA 145.45, QED 0.16
Compound (SMILES): CCOC1CCC/C1=C\c1ccc(Cl)cc1
InChIKey: VORGMCXCJIDOMV-ZRDIBKRKSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21
Measurement: IC50 = 62100 nM (pChEMBL 4.210000038146973)
Descriptors: MW 236.74, ALogP 4.31, HBA 1, HBD 0, PSA 9.23, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)c2ccc(OCC)c3ccccc23)c2ccccc21
InChIKey: XBWLJRIQVBWALY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 4.603 nM (pChEMBL 8.34000015258789)
Descriptors: MW 385.51, ALogP 6.61, HBA 3, HBD 0, PSA 31.23, QED 0.25
Compound (SMILES): O=c1c(OCCCCOc2ccccc2)c(-c2ccccc2)oc2ccccc12
InChIKey: RIBSFWHNIYARCH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 potassium channel expressed in mouse L929 cells by whole cell patch clamp
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 386.45, ALogP 5.7, HBA 4, HBD 0, PSA 48.67, QED 0.36
Compound (SMILES): O=C(O)C1(c2ccccc2)CCCC1
InChIKey: RHPCYZLXNNRRMB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21
Measurement: IC50 = 72900 nM (pChEMBL 4.139999866485596)
Descriptors: MW 190.24, ALogP 2.58, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): FC(F)(F)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: RKGYJVASTMCSHZ-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of NOX1: HEK/293 IC50. (Class of assay: confirmatory) [Related pubchem assays: 1796 (Summary AID (NOX1)), 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2556 (Counterscreen (Xanthine Oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 267.27, ALogP 4.91, HBA 2, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): C[N+]1(CCNC(=O)c2cnc3c4c(cccc24)-c2ccccc2C3=O)CCCCC1.[I-]
InChIKey: VFCJYEKCSSECER-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 400.5, ALogP 3.81, HBA 3, HBD 1, PSA 59.06, QED 0.53
Compound (SMILES): N=C(N)c1ccc2cc(/C=C/c3ccc4c(c3)CCNC4)ccc2c1
InChIKey: JKIUKSGSVVTXTE-OWOJBTEDSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 327.43, ALogP 3.94, HBA 2, HBD 3, PSA 61.9, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(=O)(=O)c2ccccn2)cc1
InChIKey: SBKAQMPPKOPHSX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Inhibition of rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 466.6, ALogP 4.79, HBA 4, HBD 1, PSA 87.57, QED 0.49