lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(COC)COC)cc1F
InChIKey: FLLOPPTVZCLJSC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin)
Measurement: Ki = 584.6 nM (pChEMBL 6.230000019073486)
Descriptors: MW 524.5, ALogP 3.25, HBA 6, HBD 1, PSA 94.9, QED 0.44
Compound (SMILES): CNC(=O)c1ccc(N2CCC(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C2=S)cc1F
InChIKey: FSPVQQRJFLDCCU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin)
Measurement: Ki = 575.6 nM (pChEMBL 6.239999771118164)
Descriptors: MW 450.42, ALogP 3.6, HBA 4, HBD 1, PSA 76.44, QED 0.57
Compound (SMILES): C#CCCC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIKey: YQKIVRZQGBPFKN-UIBSCBFDSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of human recombinant NEU3 expressed in Escherichia coli pre-incubated for 10 mins before addition of followed by the addition of MUNANA substrate
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 367.3, ALogP -2.55, HBA 7, HBD 6, PSA 156.55, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cc(-c3ccc4[nH]ccc4c3)nn2)CC1
InChIKey: YZNCNHWANPBHMC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 430.56, ALogP 4.04, HBA 6, HBD 1, PSA 62.21, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cc(-c3ccc4ncccc4c3)nn2)CC1
InChIKey: DFHPWPGRLKWZOX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 442.57, ALogP 4.1, HBA 7, HBD 0, PSA 59.31, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)CC1
InChIKey: ATOMZLGTVBAGNB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 467.62, ALogP 5.22, HBA 6, HBD 0, PSA 46.42, QED 0.32
Compound (SMILES): Clc1cccc(N2CCN(CCCCn3cc(-c4ccc5ccccc5c4)nn3)CC2)c1Cl
InChIKey: YEPKUBSVJPPSQU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 480.44, ALogP 6.01, HBA 5, HBD 0, PSA 37.19, QED 0.3
Compound (SMILES): Clc1cccc(N2CCN(CCCCn3cc(-c4ccc5c(c4)Cc4ccccc4-5)nn3)CC2)c1Cl
InChIKey: NJOGRMMAMLWHAA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 518.49, ALogP 6.43, HBA 5, HBD 0, PSA 37.19, QED 0.23
Compound (SMILES): Clc1cccc(N2CCN(CCCCn3cc(-c4ccc5[nH]ccc5c4)nn3)CC2)c1Cl
InChIKey: FVHLWQUAXIQGNY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 469.42, ALogP 5.34, HBA 5, HBD 1, PSA 52.98, QED 0.37
Compound (SMILES): Clc1cccc(N2CCN(CCCCn3cc(-c4ccc5ncccc5c4)nn3)CC2)c1Cl
InChIKey: XGQOITWDCFSJIH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 481.43, ALogP 5.4, HBA 6, HBD 0, PSA 50.08, QED 0.33
Compound (SMILES): Clc1cccc(N2CCN(CCCCn3cc(-c4ccc(-c5ccccc5)cc4)nn3)CC2)c1Cl
InChIKey: LIJZDQUYGUZHCR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 506.48, ALogP 6.52, HBA 5, HBD 0, PSA 37.19, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCn2cc(-c3ccc4ccccc4c3)nn2)CC1
InChIKey: RVHFWBPKTMLXIB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 457.58, ALogP 3.68, HBA 7, HBD 1, PSA 66.65, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)CC1
InChIKey: NEGKSWMIZLWJGG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 483.62, ALogP 4.19, HBA 7, HBD 1, PSA 66.65, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCn2cc(-c3ccccc3)nn2)CC1
InChIKey: KOKVPXWLCVIJPN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 407.52, ALogP 2.53, HBA 7, HBD 1, PSA 66.65, QED 0.62
Compound (SMILES): COc1ccccc1-c1cn(CCC(O)CN2CCN(c3ccccc3OC)CC2)nn1
InChIKey: LEVQMJILJZDTPU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 437.54, ALogP 2.54, HBA 8, HBD 1, PSA 75.88, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCn2cc(-c3ccc4c(c3)Cc3ccccc3-4)nn2)CC1
InChIKey: ZDGYKEJTDUCVRG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 495.63, ALogP 4.1, HBA 7, HBD 1, PSA 66.65, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCn2cc(-c3ccc4ncccc4c3)nn2)CC1
InChIKey: JREWRGYSZHHIJM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 458.57, ALogP 3.08, HBA 8, HBD 1, PSA 79.54, QED 0.43
Compound (SMILES): OC(CCn1cc(-c2ccc3ccccc3c2)nn1)CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: NABRVDOPGSXUEG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 496.44, ALogP 4.98, HBA 6, HBD 1, PSA 57.42, QED 0.39
Compound (SMILES): OC(CCn1cc(-c2ccc(-c3ccccc3)cc2)nn1)CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: RRBRCSSGXLKDPR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 522.48, ALogP 5.49, HBA 6, HBD 1, PSA 57.42, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCn2cc(-c3ccc4[nH]ccc4c3)nn2)CC1
InChIKey: RGBNGNXRVODGQZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 446.56, ALogP 3.01, HBA 7, HBD 2, PSA 82.44, QED 0.43
Compound (SMILES): OC(CCn1cc(-c2ccc3[nH]ccc3c2)nn1)CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: HRFJJRGWVMXDND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 485.42, ALogP 4.31, HBA 6, HBD 2, PSA 73.21, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C
InChIKey: WOZYNBSGWPZEBE-LAVLDKPHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 2 hrs by HPLC-FLU analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1268.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C
InChIKey: QYPZKGAQRCJRQN-WDYKYHLQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 2 hrs by HPLC-FLU analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1284.43
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C
InChIKey: NEPHUDYRMYLGFC-DBXJSOEISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 2 hrs by HPLC-FLU analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1326.47
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIKey: UOESAZIFUQNOCK-WDYKYHLQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 2 hrs by HPLC-FLU analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1285.41
Compound (SMILES): Cc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cccnc1
InChIKey: NCSHZXNGQYSKLR-UNOMPAQXSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluorescein labeled human wild-type Tcf4 (residues 7-51) interaction after 1.5 hrs by FP competitive inhibition assay
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 375.45, ALogP 4.73, HBA 5, HBD 0, PSA 55.2, QED 0.62
Compound (SMILES): O=C(O)c1cc2nc(-c3ccc4c(c3)OCO4)c(-c3ccc4c(c3)OCO4)nc2cc1O
InChIKey: RLCKAPCULBQPBG-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluorescein labeled human wild-type Tcf4 (residues 7-51) interaction after 1.5 hrs by FP competitive inhibition assay
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 430.37, ALogP 3.83, HBA 8, HBD 2, PSA 120.23, QED 0.5
Compound (SMILES): Nc1nonc1C(=O)N/N=C1/c2ccccc2-c2nc3nonc3nc21
InChIKey: KLSWJENGNAPRTN-LSCVHKIXSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluorescein labeled human wild-type Tcf4 (residues 7-51) interaction after 1.5 hrs by FP competitive inhibition assay
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 349.27, ALogP 0.14, HBA 11, HBD 2, PSA 171.1, QED 0.42
Compound (SMILES): O=C1c2ccccc2-c2nc3nonc3nc21
InChIKey: SFSSAKVWCKFRHE-UHFFFAOYSA-N
Target: Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WIS7
Assay: Inhibition Assay: Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics screening system.A solution containing PDH (Lpd=15 μM; DlaT=30 μM; AceE=15 μM) was diluted 2-fold in 100 mM of potassium phosphate buffer (pH 7.0) for the assay. Another reaction solution containing 50 mM potassium phosphate buffer (pH 7.0), 200 μM TPP, 2 mM Pyruvate, 200 μM CoA, 1 mM MgCl2, 1 mM NAD+ was prepared. 5 μL/well of PDH solution was dispensed into 1536-well black plates. Next, 50 nL of each test compound (1 mM dissolved in DMSO) was added into each well. After 30 minutes of incubation, 5 μL/well of reaction solution was added. At the 30th minutes of the reaction, the florescence signal (excitation 360 nm and emission 460 nm) was obtained by Viewlux reader (PerkinElmer).
Measurement: IC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 224.18, ALogP 1.22, HBA 6, HBD 0, PSA 81.77, QED 0.45
Compound (SMILES): Nc1nonc1NC(=O)Cn1c2ccccc2c2nc3nonc3nc21
InChIKey: GDVHPNKSEYEMPJ-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluorescein labeled human wild-type Tcf4 (residues 7-51) interaction after 1.5 hrs by FP competitive inhibition assay
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 351.29, ALogP 0.72, HBA 11, HBD 2, PSA 163.67, QED 0.47
Compound (SMILES): CCOC(=O)Cn1c2ccccc2c2nc3nonc3nc21
InChIKey: DHNGJRSSNWSOEH-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of N-terminally His6-tagged human beta-catenin (residues 138-686)/C-terminally biotinylated human Tcf4 (residues 7-51) interaction after 45 mins by AlphaScreen competitive inhibition assay
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 297.27, ALogP 1.68, HBA 8, HBD 0, PSA 95.93, QED 0.53
Compound (SMILES): O=C(O)Cn1c2ccccc2c2nc3nonc3nc21
InChIKey: ZOLKZPOGIRAFRH-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluorescein labeled human wild-type Tcf4 (residues 7-51) interaction after 1.5 hrs by FP competitive inhibition assay
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 269.22, ALogP 1.21, HBA 7, HBD 1, PSA 106.93, QED 0.58
Compound (SMILES): COC(=O)CCn1c2ccccc2c2nc3nonc3nc21
InChIKey: KBHHBLXIQCTLGG-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluorescein labeled human wild-type Tcf4 (residues 7-51) interaction after 1.5 hrs by FP competitive inhibition assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 297.27, ALogP 1.68, HBA 8, HBD 0, PSA 95.93, QED 0.53
Compound (SMILES): O=C(O)CCn1c2ccccc2c2nc3nonc3nc21
InChIKey: MCXYACOVFNQTGW-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluorescein labeled human wild-type Tcf4 (residues 7-51) interaction after 1.5 hrs by FP competitive inhibition assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 283.25, ALogP 1.6, HBA 7, HBD 1, PSA 106.93, QED 0.61
Compound (SMILES): CCOC(=O)CCCn1c2ccccc2c2nc3nonc3nc21
InChIKey: FTNCOPQUIBYMTO-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of N-terminally His6-tagged human beta-catenin (residues 138-686)/C-terminally biotinylated human Tcf4 (residues 7-51) interaction after 45 mins by AlphaScreen competitive inhibition assay
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 325.33, ALogP 2.46, HBA 8, HBD 0, PSA 95.93, QED 0.52
Compound (SMILES): CC(C)Oc1ccc(-c2[nH]ncc2CN(C)CCN)cc1
InChIKey: TXSFQHHRYLAEMB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of N-terminal GST tagged full-length human PRMT1 expressed in high five insect cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 288.4, ALogP 2.25, HBA 4, HBD 2, PSA 67.17, QED 0.82
Compound (SMILES): CNCCN(C)Cc1cn[nH]c1-c1ccc(OC(C)C)cc1
InChIKey: LIENDGUHQUTLMD-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of N-terminal GST tagged full-length human PRMT1 expressed in high five insect cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 302.42, ALogP 2.52, HBA 4, HBD 2, PSA 53.18, QED 0.79
Compound (SMILES): CC(C)Cc1ccc(-c2[nH]ncc2CN(C)CCN)cc1
InChIKey: KJHBJSSYYMWKLQ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of N-terminal GST tagged full-length human PRMT1 expressed in high five insect cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 286.42, ALogP 2.67, HBA 3, HBD 2, PSA 57.94, QED 0.82
Compound (SMILES): CN(CCN)Cc1cn[nH]c1-c1ccc(Oc2ccccc2)cc1
InChIKey: QVFVESAOLFEXQX-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of N-terminal GST tagged full-length human PRMT1 expressed in high five insect cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 322.41, ALogP 3.26, HBA 4, HBD 2, PSA 67.17, QED 0.7
Compound (SMILES): CC(C)Oc1ccc(-c2[nH]ncc2CN(C)CCN)cc1Cl
InChIKey: BOGKHDNBFDMRMG-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of N-terminal GST tagged full-length human PRMT1 expressed in high five insect cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 322.84, ALogP 2.91, HBA 4, HBD 2, PSA 67.17, QED 0.82
Compound (SMILES): CNCCN(C)Cc1cn[nH]c1-c1ccc(OC(C)C)c(Cl)c1
InChIKey: PMGPJYJFQITHHT-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of N-terminal GST tagged full-length human PRMT1 expressed in high five insect cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 336.87, ALogP 3.17, HBA 4, HBD 2, PSA 53.18, QED 0.78
Compound (SMILES): CNCCN(C)Cc1cnn(C)c1-c1ccc(OC(C)C)c(Cl)c1
InChIKey: QCPRDFJGTLMBCJ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of N-terminal GST tagged full-length human PRMT1 expressed in high five insect cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 350.89, ALogP 3.18, HBA 5, HBD 1, PSA 42.32, QED 0.79
Compound (SMILES): CCC(CO)Oc1ccc(-c2[nH]ncc2CN(C)CCNC)cc1
InChIKey: HHJFNFLLPHTDTH-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of N-terminal GST tagged full-length human PRMT1 expressed in high five insect cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 332.45, ALogP 1.88, HBA 5, HBD 3, PSA 73.41, QED 0.62
Compound (SMILES): CNCCN(C)Cc1cn[nH]c1-c1ccc(OC(CO)C(C)C)cc1
InChIKey: MDBHVKTYIGBDLO-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of N-terminal GST tagged full-length human PRMT1 expressed in high five insect cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 346.48, ALogP 2.12, HBA 5, HBD 3, PSA 73.41, QED 0.61
Compound (SMILES): CC(C)Oc1c(Cl)cc(-c2c[nH]nc2CN(C)CCN)cc1C(F)(F)F
InChIKey: YOCSLRCPVKLWMS-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of N-terminal GST tagged full-length human PRMT1 expressed in high five insect cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 390.84, ALogP 3.93, HBA 4, HBD 2, PSA 67.17, QED 0.75
Compound (SMILES): CNCCN(C)Cc1cn[nH]c1-c1cc(OCCc2ccccc2)cc(C(F)(F)F)c1
InChIKey: CNSBKLBZNFFFRD-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of N-terminal GST tagged full-length human PRMT1 expressed in high five insect cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 432.49, ALogP 4.37, HBA 4, HBD 2, PSA 53.18, QED 0.5
Compound (SMILES): CNCCN(C)Cc1cn[nH]c1-c1cc(OCCC2CCCCC2)cc(C(F)(F)F)c1
InChIKey: GJDVMSRIXJKBKJ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of N-terminal GST tagged full-length human PRMT1 expressed in high five insect cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 438.54, ALogP 5.1, HBA 4, HBD 2, PSA 53.18, QED 0.54
Compound (SMILES): CNCCN(C)Cc1cn[nH]c1-c1cc(OC(CO)CC(C)C)cc(C(F)(F)F)c1
InChIKey: FYZDIUPNFFHKJM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of N-terminal GST tagged full-length human PRMT8 expressed in Escherichia coli (BL21(DE3) pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 428.5, ALogP 3.53, HBA 5, HBD 3, PSA 73.41, QED 0.51
Compound (SMILES): CNCCN(C)Cc1c[nH]nc1-c1ccc(O[C@H]2C[C@H](OCCC3CCOCC3)C2)cc1
InChIKey: QMDKVNSQXPVCRD-RQNOJGIXSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of N-terminal GST tagged full-length human PRMT8 expressed in Escherichia coli (BL21(DE3) pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 442.6, ALogP 3.47, HBA 6, HBD 2, PSA 71.64, QED 0.52
Compound (SMILES): CN(CCN)Cc1c[nH]nc1-c1ccc(OCCCN2CCOCC2)cc1
InChIKey: CJZMDZQZJNDMPE-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of N-terminal GST tagged full-length human PRMT8 expressed in Escherichia coli (BL21(DE3) pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 373.5, ALogP 1.57, HBA 6, HBD 2, PSA 79.64, QED 0.62
Compound (SMILES): CN(CCN)Cc1c[nH]nc1-c1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)cc1
InChIKey: ORUDTJGTLCZELU-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of N-terminal GST tagged full-length human PRMT8 expressed in Escherichia coli (BL21(DE3) pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 432.57, ALogP 2.36, HBA 5, HBD 2, PSA 81.49, QED 0.57
Compound (SMILES): CNCCN(C)Cc1c[nH]nc1-c1ccc(Oc2cccc(C(=O)N(C)C)c2)cc1
InChIKey: UOYRGGRFVPHLEJ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of N-terminal GST tagged full-length human PRMT8 expressed in Escherichia coli (BL21(DE3) pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 407.52, ALogP 3.22, HBA 5, HBD 2, PSA 73.49, QED 0.57
Compound (SMILES): CNCCN(C)Cc1n[nH]cc1-c1ccc(Oc2cccc(C(=O)N(C)C)c2)cc1
InChIKey: KWRBLASCKRNYTH-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of N-terminal GST tagged full-length human PRMT8 expressed in Escherichia coli (BL21(DE3) pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 407.52, ALogP 3.22, HBA 5, HBD 2, PSA 73.49, QED 0.57
Compound (SMILES): COC(=O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc3ccccc3[nH]1)CC2
InChIKey: QKGIBJUSTSXRKF-LBPRGKRZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 412.47, ALogP 2.41, HBA 6, HBD 3, PSA 113.18, QED 0.44
Compound (SMILES): COC(=O)CCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc3ccccc3[nH]1)CC2
InChIKey: FATBXHJRJDCSPV-ZDUSSCGKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 426.5, ALogP 2.8, HBA 6, HBD 3, PSA 113.18, QED 0.52
Compound (SMILES): O=C(O)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc3ccccc3[nH]1)CC2
InChIKey: XJWXNIAKFQLBHO-JTQLQIEISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 384.42, ALogP 1.93, HBA 5, HBD 4, PSA 124.18, QED 0.51
Compound (SMILES): O=C(O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc3ccccc3[nH]1)CC2
InChIKey: BRNKNTNFLLNLPK-NSHDSACASA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 398.44, ALogP 2.32, HBA 5, HBD 4, PSA 124.18, QED 0.49
Compound (SMILES): O=C(O)CCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc3ccccc3[nH]1)CC2
InChIKey: ZIZJUBKMLJLWKX-LBPRGKRZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 412.47, ALogP 2.71, HBA 5, HBD 4, PSA 124.18, QED 0.5
Compound (SMILES): Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)CC2
InChIKey: MXSZBDYXOYJVND-YFKPBYRVSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 331.23, ALogP 2.65, HBA 4, HBD 3, PSA 83.8, QED 0.79
Compound (SMILES): CCOC(=O)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)CC2
InChIKey: NLPBUFDDDFGFJO-ZETCQYMHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 431.3, ALogP 2.57, HBA 6, HBD 3, PSA 113.18, QED 0.51
Compound (SMILES): COC(=O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)CC2
InChIKey: UXRKAFKRTDVSDX-ZETCQYMHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 431.3, ALogP 2.57, HBA 6, HBD 3, PSA 113.18, QED 0.5
Compound (SMILES): COC(=O)CCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)CC2
InChIKey: RELYTUGZZNYKPH-QMMMGPOBSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 445.33, ALogP 2.96, HBA 6, HBD 3, PSA 113.18, QED 0.59
Compound (SMILES): O=C(O)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)CC2
InChIKey: QALHKQTVOWHLQA-YFKPBYRVSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 403.25, ALogP 2.09, HBA 5, HBD 4, PSA 124.18, QED 0.58
Compound (SMILES): O=C(O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)CC2
InChIKey: INRFCWJEFIPMRA-LURJTMIESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 417.27, ALogP 2.48, HBA 5, HBD 4, PSA 124.18, QED 0.56
Compound (SMILES): O=C(O)CCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)CC2
InChIKey: POTUKOMZFDWDHQ-ZETCQYMHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 431.3, ALogP 2.87, HBA 5, HBD 4, PSA 124.18, QED 0.56
Compound (SMILES): CCn1ncc2c(F)cc(-c3ccc([C@@]4(C)CCCNC4=O)c(=O)[nH]3)cc21
InChIKey: BUSKMSQAPVYQAP-HXUWFJFHSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor by MicroBeta plate-based scintillation counting/SPA binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 368.41, ALogP 2.72, HBA 4, HBD 2, PSA 79.78, QED 0.75
Compound (SMILES): Cn1ncc2c(Cl)cc(-c3ccc([C@@]4(C)CCCNC4=O)c(=O)[nH]3)cc21
InChIKey: QNAROJLHNRFZCR-LJQANCHMSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor by MicroBeta plate-based scintillation counting/SPA binding assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 370.84, ALogP 2.75, HBA 4, HBD 2, PSA 79.78, QED 0.73
Compound (SMILES): Cn1cnc2cc(-c3ccc([C@@]4(C)CCCNC4=O)c(=O)[nH]3)cc(Cl)c21
InChIKey: ZCGUCJKPIMLSFW-LJQANCHMSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor by MicroBeta plate-based scintillation counting/SPA binding assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 370.84, ALogP 2.75, HBA 4, HBD 2, PSA 79.78, QED 0.73
Compound (SMILES): CCn1ncc2c(C)cc(-c3ccc([C@@]4(C)CCNC4=O)c(=O)[nH]3)cc21
InChIKey: JQMSNOYFFJVKQT-HXUWFJFHSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor by MicroBeta plate-based scintillation counting/SPA binding assay
Measurement: Ki = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 350.42, ALogP 2.5, HBA 4, HBD 2, PSA 79.78, QED 0.76
Compound (SMILES): CC(=N)NCc1cccc(CNC(=O)CC(=O)O)c1
InChIKey: ASEXKKILYOLIGZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS using [3H]L-arginine substrate assessed as formation of [3H]L-citruline by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.3, ALogP 0.86, HBA 3, HBD 4, PSA 102.28, QED 0.35
Compound (SMILES): CC(=N)NCc1cccc(CNC(=O)CCC(=O)O)c1
InChIKey: KQXHFWCIGXJMAQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS using [3H]L-arginine substrate assessed as formation of [3H]L-citruline by liquid scintillation counting analysis
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 277.32, ALogP 1.25, HBA 3, HBD 4, PSA 102.28, QED 0.44
Compound (SMILES): CC(=N)NCc1cccc(CNC(=O)CN)c1
InChIKey: IQBRKJVRLPSQLW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS using [3H]L-arginine substrate assessed as formation of [3H]L-citruline by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 234.3, ALogP 0.35, HBA 3, HBD 4, PSA 91, QED 0.44
Compound (SMILES): CC(=N)NCc1cccc(CNC(=O)CCN)c1
InChIKey: LWEWOYBEYYWCIS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS using [3H]L-arginine substrate assessed as formation of [3H]L-citruline by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.33, ALogP 0.74, HBA 3, HBD 4, PSA 91, QED 0.44
Compound (SMILES): CC(=N)NCc1cccc(CNC(=O)CCCN)c1
InChIKey: MEAKOWKIXOJCDM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS using [3H]L-arginine substrate assessed as formation of [3H]L-citruline by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.36, ALogP 1.13, HBA 3, HBD 4, PSA 91, QED 0.44
Compound (SMILES): CC(=N)NCc1cccc(CNC(=O)c2ccc(C(=O)O)cc2)c1
InChIKey: WCKTYCLDQCBZJZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS using [3H]L-arginine substrate assessed as formation of [3H]L-citruline by liquid scintillation counting analysis
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 325.37, ALogP 2.4, HBA 3, HBD 4, PSA 102.28, QED 0.48
Compound (SMILES): CC(=N)NCc1cccc(CNCc2ccccc2[N+](=O)[O-])c1
InChIKey: CCMGVZXGSYGWFS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS using [3H]L-arginine substrate assessed as formation of [3H]L-citruline by liquid scintillation counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 312.37, ALogP 2.97, HBA 4, HBD 3, PSA 91.05, QED 0.32
Compound (SMILES): CC(=N)NCc1cccc(CN(Cc2ccc([N+](=O)[O-])cc2)Cc2ccc([N+](=O)[O-])cc2)c1
InChIKey: AUEPGFAHZYOVPF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS using [3H]L-arginine substrate assessed as formation of [3H]L-citruline by liquid scintillation counting analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 447.5, ALogP 4.79, HBA 6, HBD 2, PSA 125.4, QED 0.2
Compound (SMILES): CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NCC2CCCCC2)c1
InChIKey: YFKDQAHJDOBILY-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human recombinant Cav3.2 channel
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.56, ALogP 4.14, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(OC)c(-c4c(OC)cc(O)c5c(=O)cc(-c6ccc(OC)cc6)oc45)c3o2)cc1
InChIKey: KQVQZFVRSOIPIV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 40) assessed as reduction in aggregation measured after 24 hrs by ThT fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 594.57, ALogP 6.35, HBA 10, HBD 2, PSA 137.8, QED 0.22
Compound (SMILES): COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1-c1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O
InChIKey: VFGDLHHMZWLHQG-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 40) assessed as reduction in aggregation measured after 24 hrs by ThT fluorescence assay
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 552.49, ALogP 5.44, HBA 10, HBD 5, PSA 170.8, QED 0.19
Compound (SMILES): COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1Oc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: PTKBMDRXKOIHCA-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 40) assessed as reduction in aggregation measured after 24 hrs by ThT fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 552.49, ALogP 5.86, HBA 10, HBD 4, PSA 159.8, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cn1cc(Cc2ccccc2)nn1)NC(=O)[C@H](CO)NC(=O)CN)C(N)=O
InChIKey: DLHLAUJNPITBMI-FWEHEUNISA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of human GOAT octanoylation activity expressed in insect Sf9 cell membranes using GSSFLCAcDan as substrate after 1 hr by reverse phase HPLC with fluorescence detection method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 649.75, ALogP -1.47, HBA 10, HBD 7, PSA 236.45, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cn1cc(CCCc2ccccc2)nn1)NC(=O)[C@H](CO)NC(=O)CN)C(N)=O
InChIKey: VIVIFJSCGWLIIQ-DZUOILHNSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of human GOAT octanoylation activity expressed in insect Sf9 cell membranes using GSSFLCAcDan as substrate after 1 hr by reverse phase HPLC with fluorescence detection method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 677.81, ALogP -0.88, HBA 10, HBD 7, PSA 236.45, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cn1cc(CCCCc2ccccc2)nn1)NC(=O)[C@H](CO)NC(=O)CN)C(N)=O
InChIKey: NKJUASDRZUPVFA-KRCBVYEFSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of human GOAT octanoylation activity expressed in insect Sf9 cell membranes using GSSFLCAcDan as substrate after 1 hr by reverse phase HPLC with fluorescence detection method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 691.83, ALogP -0.49, HBA 10, HBD 7, PSA 236.45, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cn1cc(CCc2ccccc2)nn1)NC(=O)[C@H](CO)NC(=O)CN)C(N)=O
InChIKey: HCIUBYMUNUSUNO-LJWNLINESA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of human GOAT octanoylation activity expressed in insect Sf9 cell membranes using GSSFLCAcDan as substrate after 1 hr by reverse phase HPLC with fluorescence detection method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 663.78, ALogP -1.27, HBA 10, HBD 7, PSA 236.45, QED 0.08
Compound (SMILES): COc1cc(N2Cc3cn(-c4ccc(Cl)cc4)nc3C2=O)ccc1OCC(C)(C)O
InChIKey: VKDHBHRISIEVKC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as inhibition of MCH-stimulated Ca2+ influx preincubated for 120 mins followed by MCH challenge by FLIPR assay
Measurement: IC50 = 1173 nM (pChEMBL 5.929999828338623)
Descriptors: MW 427.89, ALogP 3.84, HBA 6, HBD 1, PSA 76.82, QED 0.65
Compound (SMILES): COc1cc(N2Cc3cn(-c4ccc(Cl)cc4)nc3C2=O)ccc1OCCN1CCCC1
InChIKey: IOCZTJBQWUDXJG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as inhibition of MCH-stimulated Ca2+ influx preincubated for 120 mins followed by MCH challenge by FLIPR assay
Measurement: IC50 = 3057 nM (pChEMBL 5.510000228881836)
Descriptors: MW 452.94, ALogP 4.17, HBA 6, HBD 0, PSA 59.83, QED 0.54
Compound (SMILES): CN[C@H]1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1
InChIKey: RMCVXAFEIKMTFA-INIZCTEOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCHR1
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 408.89, ALogP 2.88, HBA 6, HBD 1, PSA 66.29, QED 0.72
Compound (SMILES): COc1cc(N2Cc3cn(-c4ccc(Cl)cc4)nc3C2=O)ccc1N1CC[C@@H](O)C1
InChIKey: LLUFFBMPFVKTQO-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated whole-cell patch clamp electrophysiology system
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 424.89, ALogP 3.27, HBA 6, HBD 1, PSA 70.83, QED 0.7
Compound (SMILES): COc1cc(N2Cc3cn(-c4ccc(Cl)cc4)nc3C2=O)ccc1N1C[C@H](O)[C@@H](O)C1
InChIKey: OGJOYPFWXIZCLU-OALUTQOASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated whole-cell patch clamp electrophysiology system
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.89, ALogP 2.24, HBA 7, HBD 2, PSA 91.06, QED 0.65
Compound (SMILES): COc1cc(N2Cc3cn(-c4ccc(Cl)cc4)nc3C2=O)ccc1OCC(C)(C)OC(=O)CN
InChIKey: FRJWIYWKCXHSBG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCHR1 assessed as 2-(4-chlorophenyl)-5-(4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 484.94, ALogP 3.35, HBA 8, HBD 1, PSA 108.91, QED 0.49
Compound (SMILES): COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC(C)(C)O
InChIKey: GRPZZKMUWKOODM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 456.95, ALogP 4.93, HBA 7, HBD 1, PSA 73.58, QED 0.45
Compound (SMILES): COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC(C)(C)OC(=O)CN
InChIKey: ZYBWJSGMCOVTSU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCHR1 assessed as 6-(4-chlorophenyl)-3-(4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl)thieno[3,2-d]pyrimidin-4(3H)-one
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 514, ALogP 4.44, HBA 9, HBD 1, PSA 105.67, QED 0.35
Compound (SMILES): O=C(O)CCCn1c2ccccc2c2nc3nonc3nc21
InChIKey: IMVAHFIQCOJFIE-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluorescein labeled human wild-type Tcf4 (residues 7-51) interaction after 1.5 hrs by FP competitive inhibition assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 297.27, ALogP 1.99, HBA 7, HBD 1, PSA 106.93, QED 0.61
Compound (SMILES): N#CCCn1c2ccccc2c2nc3nonc3nc21
InChIKey: UVBNNFCTKPRMBR-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluorescein labeled human wild-type Tcf4 (residues 7-51) interaction after 1.5 hrs by FP competitive inhibition assay
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 264.25, ALogP 2.03, HBA 7, HBD 0, PSA 93.42, QED 0.55
Compound (SMILES): c1ccc2c(c1)c1nc3nonc3nc1n2CCc1nn[nH]n1
InChIKey: GQIVONMEFNDYFD-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluorescein labeled human wild-type Tcf4 (residues 7-51) interaction after 1.5 hrs by FP competitive inhibition assay
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 307.28, ALogP 0.88, HBA 9, HBD 1, PSA 124.09, QED 0.52
Compound (SMILES): c1ccc2c(c1)c1nc3nonc3nc1n2CCCc1nn[nH]n1
InChIKey: CAPHWJMWBJQIEN-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluorescein labeled human wild-type Tcf4 (residues 7-51) interaction after 1.5 hrs by FP competitive inhibition assay
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 321.3, ALogP 1.27, HBA 9, HBD 1, PSA 124.09, QED 0.52
Compound (SMILES): O=C(O)c1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)ccc1O
InChIKey: XJCFWZTVRCXDDA-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of human wild-type beta-catenin (residues 138-686)/C-terminally fluorescein labeled human wild-type Tcf4 (residues 7-51) interaction after 1.5 hrs by FP competitive inhibition assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 436.45, ALogP 3.58, HBA 7, HBD 4, PSA 141.51, QED 0.34
Compound (SMILES): NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2c1[nH]c1ccc(C(=O)N3CCOCC3)cc12
InChIKey: FYEWVKCORNQLFP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 468.34, ALogP 4.87, HBA 3, HBD 2, PSA 88.42, QED 0.45