lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2nc[nH]c3nccc2-3)CC1
InChIKey: JDUBGYFRJFOXQC-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: In Vitro Kinase Assay: For Echo dosing the solvent was 100% DMSO. A master plate was prepared with 40 ul of 10 mM stock from our Primary Liquid Store in quadrant 1 of a Labcyte 384 well plate. A 1 in 100 dilution was made from quadrant 1 into quadrant 2 by removing 0.4 ul and adding it to 39.6 ul of DMSO. Subsequent 1 in 100 dilutions were made into quadrant 3 from quadrant 2 and quadrant 4 from quadrant 3.Multiple 2.5 nl droplets were dispensed from each quadrant of the master plate using ECHO dosing technology (Labcyte Inc. Sunnyvale, Calif., USA) to generate the dose range that was required in the test. The dose range most commonly used was as follows: 100 uM, 30 uM, 10 uM, 3 uM, 1 uM, 0.3 uM, 0.1 uM, 0.03 uM, 0.01 uM, 0.003 uM, 0.001 uM, 0.0001 uM. Each well was backfilled with Dimethyl Sulphoxide (DMSO) to a total volume of 120 nl, such that when the enzyme and substrate mix was added the final DMSO concentration was 1%. DMSO was added to max control wells as 120 nl, minimum control wells were treated with 120 nl of compound at a concentration that inhibited the enzyme activity 100%.Following addition of compound or control to the assay plate, 6 μl peptide mix containing 3 μM substrate (5-FAM-GRPRTSSFAEG-CONH2; CRB) and 40 μM ATP in Kinase base buffer (100 mM Hepes pH 7.5, 0.015% Brij-35) and 6 μl enzyme mix containing 8 nM AKT1/PKBα active enzyme (Upstate Biotechnology, Cat No. 14-276), 8 mM DTT and 20 mM MgCl2 in kinase base buffer was added. All buffers were made up with 18MΩ water. The plates were sealed and incubated at room temperature for 50 minutes. The reaction was stopped by the addition of 10 μl stop buffer (100 mM Hepes pH 7.5, 0.015% Brij-35 solution, 0.1% coating reagent #3, 40 mM EDTA, 5% DMSO) to each well (N.B. plates can be frozen after stopping and read later).
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 428.92, ALogP 2.1, HBA 6, HBD 4, PSA 120.16, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: RCUDMUZVZCVJCO-CYBMUJFWSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 398.9, ALogP 2.79, HBA 5, HBD 3, PSA 99.93, QED 0.63
Compound (SMILES): C[C@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: RCUDMUZVZCVJCO-ZDUSSCGKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 398.9, ALogP 2.79, HBA 5, HBD 3, PSA 99.93, QED 0.63
Compound (SMILES): Cc1c(C(=O)NS(C)(=O)=O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
InChIKey: GISBATIMZJHKJK-RRHRGVEJSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to BCL2 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1013.71
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CC(C#N)C1
InChIKey: XUHZZDAPCLYTNF-SECBINFHSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 338.37, ALogP 0.94, HBA 5, HBD 2, PSA 114.77, QED 0.86
Compound (SMILES): CC(C)(C)[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CC(C#N)C1
InChIKey: SIEMFXMJGAMFQR-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 (unknown origin)
Measurement: Kd = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 380.45, ALogP 1.96, HBA 5, HBD 2, PSA 114.77, QED 0.84
Compound (SMILES): N#CC1CN(C(=O)[C@H](NC(=O)c2c[nH]c3ncc(C4CC4)nc23)C2CC2)C1
InChIKey: MIHIZGXUSZQEJD-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 364.41, ALogP 1.33, HBA 5, HBD 2, PSA 114.77, QED 0.83
Compound (SMILES): N#C[C@H]1CCN(C(=O)[C@H](NC(=O)c2c[nH]c3ncc(C4CC4)nc23)C2CC2)C1
InChIKey: WRLLXWRAXRGFBQ-BDJLRTHQSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK2/JAK1 in human PBMC expressing CD14 assessed as inhibition of IFN-gamma-stimulated STAT1 phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 378.44, ALogP 1.72, HBA 5, HBD 2, PSA 114.77, QED 0.82
Compound (SMILES): C[C@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)C
InChIKey: YCFLEMHGWPQDSP-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 286.38, ALogP 3, HBA 3, HBD 2, PSA 70.67, QED 0.91
Compound (SMILES): C[C@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)O
InChIKey: ODYYFDDUIDLRBK-QMMMGPOBSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 256.7 nM (pChEMBL 6.590000152587891)
Descriptors: MW 288.35, ALogP 1.72, HBA 4, HBD 3, PSA 90.9, QED 0.8
Compound (SMILES): C[C@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)C#N
InChIKey: KWQZARKJYBFQDG-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 108.1 nM (pChEMBL 6.96999979019165)
Descriptors: MW 297.36, ALogP 2.5, HBA 4, HBD 2, PSA 94.46, QED 0.91
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CCC(C#N)C1
InChIKey: CAQNSLRCRMSKBV-NFJWQWPMSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 352.4, ALogP 1.33, HBA 5, HBD 2, PSA 114.77, QED 0.86
Compound (SMILES): COc1cc(Oc2ccccc2)ccc1-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12
InChIKey: PILAMBNAJPBLFA-RWXRFDSASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.48, ALogP 4.41, HBA 7, HBD 2, PSA 94.9, QED 0.5
Compound (SMILES): CCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: ZFMRDRXPXZUHDB-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 412.93, ALogP 3.18, HBA 5, HBD 3, PSA 99.93, QED 0.6
Compound (SMILES): NC1(C(=O)NC(c2ccc(Cl)cc2)C2CC2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: BMNSOVCKJXEHNM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 424.94, ALogP 3.18, HBA 5, HBD 3, PSA 99.93, QED 0.58
Compound (SMILES): NC1(C(=O)NC(c2ccccc2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: LEFZGZYEAILDKJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 460.97, ALogP 3.81, HBA 5, HBD 3, PSA 99.93, QED 0.42
Compound (SMILES): NC1(C(=O)NC(Cc2ccccc2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: QGYPCOPTJYNXJQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 475, ALogP 4.01, HBA 5, HBD 3, PSA 99.93, QED 0.39
Compound (SMILES): CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccccc1
InChIKey: YNLYLPHADLWJIV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 364.45, ALogP 2.13, HBA 5, HBD 3, PSA 99.93, QED 0.66
Compound (SMILES): CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(F)cc1
InChIKey: NYQLHIXUWWCSBD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 382.44, ALogP 2.27, HBA 5, HBD 3, PSA 99.93, QED 0.64
Compound (SMILES): CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1cccnc1
InChIKey: YUZRIQNBQFPWRI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 1313 nM (pChEMBL 5.880000114440918)
Descriptors: MW 365.44, ALogP 1.53, HBA 6, HBD 3, PSA 112.82, QED 0.65
Compound (SMILES): CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccccn1
InChIKey: ZBHPPMORCCNMSS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 2753 nM (pChEMBL 5.559999942779541)
Descriptors: MW 365.44, ALogP 1.53, HBA 6, HBD 3, PSA 112.82, QED 0.65
Compound (SMILES): CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(S(C)(=O)=O)cc1
InChIKey: VEWPUFBIMQZXRG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 442.55, ALogP 1.54, HBA 7, HBD 3, PSA 134.07, QED 0.55
Compound (SMILES): COc1ccc(C(C)NC(=O)C2(N)CCN(c3ncnc4[nH]ccc34)CC2)cc1OC
InChIKey: IYQIOQXDNPZMSK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 1192 nM (pChEMBL 5.920000076293945)
Descriptors: MW 424.51, ALogP 2.15, HBA 7, HBD 3, PSA 118.39, QED 0.55
Compound (SMILES): CN(C)CCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: VZOXJFOAJQVTTK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 455.99, ALogP 2.72, HBA 6, HBD 3, PSA 103.17, QED 0.51
Compound (SMILES): CN(C)CCCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: RVLXAFFPKAXSFU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 470.02, ALogP 3.11, HBA 6, HBD 3, PSA 103.17, QED 0.47
Compound (SMILES): NC1(C(=O)NC(CCCN2CCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: PUOMPMDYBUMBMJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 496.06, ALogP 3.64, HBA 6, HBD 3, PSA 103.17, QED 0.44
Compound (SMILES): NC1(C(=O)NC(CCCN2CCOCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: BAVQTLJQZAGNJY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 512.06, ALogP 2.88, HBA 7, HBD 3, PSA 112.4, QED 0.43
Compound (SMILES): NC1(C(=O)NC(CCCN2CCCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: YHWQEGXKPZBDKS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 510.09, ALogP 4.03, HBA 6, HBD 3, PSA 103.17, QED 0.42
Compound (SMILES): CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: RCUDMUZVZCVJCO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 398.9, ALogP 2.79, HBA 5, HBD 3, PSA 99.93, QED 0.63
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3n[nH]c4ncccc34)c(F)cc2Cl)CCN1
InChIKey: HXWARSZQGAFXJM-MGPUTAFESA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of PKC gamma (unknown origin)
Measurement: Ki = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 418.9, ALogP 3, HBA 6, HBD 3, PSA 89.96, QED 0.6
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C1CCCC=C1C(=O)O)c1sccc1C
InChIKey: MTVVZKYZYJUBSB-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 67608.3 nM (pChEMBL 4.170000076293945)
Descriptors: MW 401.6, ALogP 5.74, HBA 4, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O
InChIKey: CHPILBYRQPOXMV-CYBMUJFWSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate incubated for 1 hr by colorimetric assay
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 286.18
Compound (SMILES): CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncn(C)n4)cc23)CC1
InChIKey: QHNXJRSEHMJHRM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prazosine from bovine alpha1A adrenoceptor expressed in BHK cells after 20 mins by scintillation counting analysis
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 389.48, ALogP 4.37, HBA 5, HBD 0, PSA 38.88, QED 0.52
Compound (SMILES): CCC(=O)NCCCc1cc(OC)ccc1OCc1cccc(OC)c1
InChIKey: FPWCECQCQIIXNN-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [3H]melatonin from human MT2 receptor expressed in CHO cells after 60 mins by microbeta scintillation method
Measurement: Ki = 0.291 nM (pChEMBL 9.539999961853027)
Descriptors: MW 357.45, ALogP 3.74, HBA 4, HBD 1, PSA 56.79, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: WFFGLCACXZWRGE-BQYZZHICSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome in human RPMI-8226 cells after 6 hrs by proteasomeGlo assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 702.88, ALogP 3.49, HBA 8, HBD 5, PSA 222.24, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(CN)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: VSAACOMACMBQKJ-YWIYQGBMSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome in human RPMI-8226 cells after 6 hrs by proteasomeGlo assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 716.91, ALogP 3.37, HBA 8, HBD 5, PSA 222.24, QED 0.07
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)[C@@]1(C)CO1)C(C)C
InChIKey: ALBAKAPRKLPXLJ-BCGYLUKHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome in human NCI-H929 cells after 6 hrs by proteasomeGlo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 534.61, ALogP -0.96, HBA 8, HBD 8, PSA 219.26, QED 0.06
Compound (SMILES): O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(OCCF)cc2)cc1
InChIKey: UIVFNXLDHQCJRY-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys-(Dnp)-NH2 as substrate after 4 hrs by fluorometric assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 414.45, ALogP 4.16, HBA 4, HBD 1, PSA 80.67, QED 0.6
Compound (SMILES): O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: XXBXRJDBCMCGGD-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys-(Dnp)-NH2 as substrate after 4 hrs by fluorometric assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 370.4, ALogP 3.95, HBA 3, HBD 1, PSA 71.44, QED 0.74
Compound (SMILES): O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(NC(=O)CF)cc2)cc1
InChIKey: CREFCFAJHQSGNR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 427.45, ALogP 3.72, HBA 4, HBD 2, PSA 100.54, QED 0.6
Compound (SMILES): COc1cc(O)c(C(CC(=O)N2C[C@H](C)C[C@H](C)C2)c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: YEKVAIMYYCZDLI-MCPYQZEQSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Antagonist activity at TRalpha (unknown origin) expressed in HEK293t cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 441.52, ALogP 4.16, HBA 6, HBD 1, PSA 77.46, QED 0.73
Compound (SMILES): O=S1(=O)C=Cc2cc(O)ccc2O1
InChIKey: VAQVBXKIUYUXIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human recombinant CA1 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 198.2, ALogP 1.09, HBA 4, HBD 1, PSA 63.6, QED 0.63
Compound (SMILES): COS(=O)(=O)c1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: NTUIGAAQJSDCJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human recombinant CA1 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 99000 nM (pChEMBL 4)
Descriptors: MW 276.29, ALogP 0.71, HBA 6, HBD 0, PSA 86.74, QED 0.74
Compound (SMILES): O=S1(=O)C=Cc2cc(OCc3ccccc3)ccc2O1
InChIKey: NTJZZKMLOPYFGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human recombinant CA1 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 288.32, ALogP 2.96, HBA 4, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): O=S1(=O)C=Cc2cc(Br)ccc2O1
InChIKey: BYPOCOXKCSGRRI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human recombinant CA1 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 261.1, ALogP 2.14, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: CYXJGNUHXUIEQM-MOAULALOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome in human RPMI-8226 cells after 6 hrs by proteasomeGlo assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 653.85, ALogP 3.71, HBA 7, HBD 4, PSA 196.22, QED 0.11
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1)C(C)C
InChIKey: YHIZZZRSMFJLII-CMSKXGNJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome in human NCI-H929 cells after 6 hrs by proteasomeGlo assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 574.7, ALogP 0.68, HBA 8, HBD 6, PSA 187.92, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: YIGNKMPOJDLDAJ-BZNPCLEFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome in human NCI-H929 cells after 6 hrs by proteasomeGlo assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 688.85, ALogP 3.31, HBA 8, HBD 4, PSA 209.11, QED 0.09
Compound (SMILES): Cc1cc(C2CC=CCN(C)C2)ccc1Cl
InChIKey: MMBDWDAKDCKUAX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 235.76, ALogP 3.62, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): Fc1ccc(C2CC=CCNC2)cc1Cl
InChIKey: PTKQUPHPZRJQRH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 225.69, ALogP 3.11, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CN1CC=CCC(c2cc3ccccc3o2)C1
InChIKey: LBMMBEDCUJAMIZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 227.31, ALogP 3.41, HBA 2, HBD 0, PSA 16.38, QED 0.69
Compound (SMILES): C1=CCC(c2cc3ccccc3o2)CNC1
InChIKey: IHFKHNCURWJDHC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 213.28, ALogP 3.07, HBA 2, HBD 1, PSA 25.17, QED 0.74
Compound (SMILES): Clc1ccc(C2CCCCNC2)cc1Cl
InChIKey: CWYBNSVSYKQGJB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 244.16, ALogP 3.85, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): OCCN1CC=CC[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: ODFLDWCDMOARBM-LBPRGKRZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 286.2, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COCCN1CC=CC[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: RZPGXWQFZWSYES-ZDUSSCGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 300.23, ALogP 3.99, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): OCC[C@]1(c2ccc(Cl)c(Cl)c2)CCCCNC1
InChIKey: XXTLAOZBJDRYIU-CQSZACIVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 288.22, ALogP 3.39, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): CCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3cscn3)cc2C#N)C1
InChIKey: OGBDDOBYHJYBFF-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human NaV1.3 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.06, ALogP 5, HBA 9, HBD 1, PSA 113.14, QED 0.33
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: FVGGAZKZIUTNLQ-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human NaV1.3 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 472.94, ALogP 4.06, HBA 9, HBD 1, PSA 122.79, QED 0.45
Compound (SMILES): O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F
InChIKey: ZAGGUCLXSCVDCK-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human NaV1.3 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.9, ALogP 5.4, HBA 8, HBD 1, PSA 106.96, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2CO)cc1
InChIKey: XCDUUGYZODDUMD-UHFFFAOYSA-N
Target: AGAP002992-PA (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q5TU56
Assay: Inhibition of Anopheles gambiae carbonic anhydrase pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 415.45, ALogP 0.26, HBA 7, HBD 3, PSA 169.7, QED 0.41
Compound (SMILES): NS(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIKey: HUYYFHGIHVULSU-UHFFFAOYSA-N
Target: AGAP002992-PA (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q5TU56
Assay: Inhibition of Anopheles gambiae carbonic anhydrase pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 236.27, ALogP -1.02, HBA 4, HBD 2, PSA 120.32, QED 0.68
Compound (SMILES): NS(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIKey: ZJLNEJARVJZSHY-UHFFFAOYSA-N
Target: AGAP002992-PA (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q5TU56
Assay: Inhibition of Anopheles gambiae carbonic anhydrase pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 242.08, ALogP 1.35, HBA 3, HBD 2, PSA 80.39, QED 0.78
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cncc5nccn45)n(C)n3)cc2C(F)(F)F)CC1
InChIKey: QAZSOKNYSVTMPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase H396P mutant (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 537.55, ALogP 3.27, HBA 8, HBD 2, PSA 95.62, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2nccn12
InChIKey: VSJSIOZQNZPUAV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase H396P mutant (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cnc5cnccn45)n(C)n3)cc2C(F)(F)F)CC1
InChIKey: WCWDBZHYAHZGNZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase H396P mutant (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 537.55, ALogP 3.27, HBA 8, HBD 2, PSA 95.62, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cnc5cccnn45)n(C)n3)cc2C(F)(F)F)CC1
InChIKey: KZYSNMDDKMTSHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase H396P mutant (unknown origin)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 537.55, ALogP 3.27, HBA 8, HBD 2, PSA 95.62, QED 0.39
Compound (SMILES): Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIKey: ZYSCOUXLBXGGIM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 50% inactivated human Nav1.5alpha expressed in HEK293 cells measured after 5 to 10 mins post compound washout by PatchXpress automated electrophysiology method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 500.36, ALogP 5.15, HBA 7, HBD 3, PSA 122.99, QED 0.34
Compound (SMILES): O=C(N[C@H]1CCC[C@H](CO)C1)C1CCN(c2nc3cc(Cl)c(-c4ccc(Cl)cc4)cc3o2)CC1
InChIKey: CPDNPVKDQXLYHO-JXFKEZNVSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGDS in human 1483 cells assessed as eicosanoid level incubated for 15 mins by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 502.44, ALogP 5.69, HBA 5, HBD 2, PSA 78.6, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)N(CCCN)[C@@H](c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1
InChIKey: PGXYIBJJCLWJST-MUUNZHRXSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of MT-stimulated ATPase activity of Eg5 A133D mutant (unknown origin)
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 517.07, ALogP 6.53, HBA 4, HBD 1, PSA 76.54, QED 0.27
Compound (SMILES): Cc1cccc(N2CNC(=O)C23CCN(C[C@H](C)NC(=O)c2ccc(Br)cc2)CC3)c1
InChIKey: MCDNCMGVHBZICR-SFHVURJKSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of PLD2 (unknown origin) assessed as release of [methyl-3H] from [choline-methyl-3H] dipalmitoyl-phosphotidylcholine after 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 485.43, ALogP 3.3, HBA 4, HBD 2, PSA 64.68, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1
InChIKey: HIWVLHPKZNBSBE-OUKQBFOZSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli assessed as reduction in auto-PARylation using histone as substrate measured after 45 mins in presence of biotinylated-NAD+ by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 529.97, ALogP 4.48, HBA 10, HBD 0, PSA 140.45, QED 0.31
Compound (SMILES): CN1CC(n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1
InChIKey: QESPTBXFDDSHIF-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human NaV1.1/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.99, ALogP 4.41, HBA 9, HBD 1, PSA 102.24, QED 0.37
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cccc3[nH]ccc23)n1
InChIKey: SCGCBAAYLFTIJU-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.52, ALogP 2.88, HBA 6, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): CC(C)(c1cc(N2CCOCC2)nc(-c2cccc3[nH]ccc23)n1)S(C)(=O)=O
InChIKey: TYPBASYBSGLAOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa cell nuclear extracts using glutathione S-transferase-p53N66 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 1 hr by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 400.5, ALogP 2.74, HBA 6, HBD 1, PSA 88.18, QED 0.72
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CC1
InChIKey: UUEAFRKZMCDHFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa cell nuclear extracts using glutathione S-transferase-p53N66 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 1 hr by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 398.49, ALogP 2.5, HBA 6, HBD 1, PSA 88.18, QED 0.73
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CCNCC1
InChIKey: OEVJSSULLRZFHY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa cell nuclear extracts using glutathione S-transferase-p53N66 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 1 hr by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 441.56, ALogP 2.08, HBA 7, HBD 2, PSA 100.21, QED 0.64
Compound (SMILES): NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2nc[nH]c3nccc2-3)CC1
InChIKey: JDUBGYFRJFOXQC-KRWDZBQOSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using FITC-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 428.92, ALogP 2.1, HBA 6, HBD 4, PSA 120.16, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CC(C#N)C1
InChIKey: XUHZZDAPCLYTNF-SECBINFHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 338.37, ALogP 0.94, HBA 5, HBD 2, PSA 114.77, QED 0.86
Compound (SMILES): CC(C)(C)[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CC(C#N)C1
InChIKey: SIEMFXMJGAMFQR-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding affinity to JAK3 (unknown origin)
Measurement: Kd = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 380.45, ALogP 1.96, HBA 5, HBD 2, PSA 114.77, QED 0.84
Compound (SMILES): N#CC1CN(C(=O)[C@H](NC(=O)c2c[nH]c3ncc(C4CC4)nc23)C2CC2)C1
InChIKey: MIHIZGXUSZQEJD-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 < 0.6 nM (pChEMBL 9.222000122070312)
Descriptors: MW 364.41, ALogP 1.33, HBA 5, HBD 2, PSA 114.77, QED 0.83
Compound (SMILES): N#C[C@H]1CCN(C(=O)[C@H](NC(=O)c2c[nH]c3ncc(C4CC4)nc23)C2CC2)C1
InChIKey: WRLLXWRAXRGFBQ-BDJLRTHQSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human PBMC expressing CD14 assessed as inhibition of GM-CSF-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 378.44, ALogP 1.72, HBA 5, HBD 2, PSA 114.77, QED 0.82
Compound (SMILES): C[C@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)C
InChIKey: YCFLEMHGWPQDSP-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 286.38, ALogP 3, HBA 3, HBD 2, PSA 70.67, QED 0.91
Compound (SMILES): C[C@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)O
InChIKey: ODYYFDDUIDLRBK-QMMMGPOBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 76.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 288.35, ALogP 1.72, HBA 4, HBD 3, PSA 90.9, QED 0.8
Compound (SMILES): C[C@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)C#N
InChIKey: KWQZARKJYBFQDG-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 297.36, ALogP 2.5, HBA 4, HBD 2, PSA 94.46, QED 0.91
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CCC(C#N)C1
InChIKey: CAQNSLRCRMSKBV-NFJWQWPMSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 352.4, ALogP 1.33, HBA 5, HBD 2, PSA 114.77, QED 0.86
Compound (SMILES): COc1cc(Oc2ccccc2)ccc1-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12
InChIKey: PILAMBNAJPBLFA-RWXRFDSASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.48, ALogP 4.41, HBA 7, HBD 2, PSA 94.9, QED 0.5
Compound (SMILES): CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3n[nH]c4ncccc34)c(F)cc2Cl)CCN1
InChIKey: HXWARSZQGAFXJM-MGPUTAFESA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKC beta2 (unknown origin)
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 418.9, ALogP 3, HBA 6, HBD 3, PSA 89.96, QED 0.6
Compound (SMILES): CCC(=O)NCCCc1cc(OC)ccc1OCc1cccc(OC)c1
InChIKey: FPWCECQCQIIXNN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [3H]melatonin from human MT1 receptor expressed in CHO cells after 60 mins by microbeta scintillation method
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 357.45, ALogP 3.74, HBA 4, HBD 1, PSA 56.79, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: WFFGLCACXZWRGE-BQYZZHICSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of proteasome in human RPMI-8226 cells after 6 hrs by proteasomeGlo assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 702.88, ALogP 3.49, HBA 8, HBD 5, PSA 222.24, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(CN)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: VSAACOMACMBQKJ-YWIYQGBMSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of proteasome in human RPMI-8226 cells after 6 hrs by proteasomeGlo assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 716.91, ALogP 3.37, HBA 8, HBD 5, PSA 222.24, QED 0.07
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)[C@@]1(C)CO1)C(C)C
InChIKey: ALBAKAPRKLPXLJ-BCGYLUKHSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of proteasome in human NCI-H929 cells after 6 hrs by proteasomeGlo assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 534.61, ALogP -0.96, HBA 8, HBD 8, PSA 219.26, QED 0.06
Compound (SMILES): O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(OCCF)cc2)cc1
InChIKey: UIVFNXLDHQCJRY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 414.45, ALogP 4.16, HBA 4, HBD 1, PSA 80.67, QED 0.6
Compound (SMILES): O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: XXBXRJDBCMCGGD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 4 hrs by fluorometric assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 370.4, ALogP 3.95, HBA 3, HBD 1, PSA 71.44, QED 0.74
Compound (SMILES): O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(NC(=O)CF)cc2)cc1
InChIKey: CREFCFAJHQSGNR-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys-(Dnp)-NH2 as substrate after 4 hrs by fluorometric assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 427.45, ALogP 3.72, HBA 4, HBD 2, PSA 100.54, QED 0.6
Compound (SMILES): COc1cc(O)c(C(CC(=O)N2C[C@H](C)C[C@H](C)C2)c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: YEKVAIMYYCZDLI-MCPYQZEQSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at LXRalpha (unknown origin) expressed in HEK293t cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 441.52, ALogP 4.16, HBA 6, HBD 1, PSA 77.46, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: CYXJGNUHXUIEQM-MOAULALOSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of proteasome in human RPMI-8226 cells after 6 hrs by proteasomeGlo assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 653.85, ALogP 3.71, HBA 7, HBD 4, PSA 196.22, QED 0.11
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1)C(C)C
InChIKey: YHIZZZRSMFJLII-CMSKXGNJSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of proteasome in human NCI-H929 cells after 6 hrs by proteasomeGlo assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 574.7, ALogP 0.68, HBA 8, HBD 6, PSA 187.92, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: YIGNKMPOJDLDAJ-BZNPCLEFSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of proteasome in human NCI-H929 cells after 6 hrs by proteasomeGlo assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 688.85, ALogP 3.31, HBA 8, HBD 4, PSA 209.11, QED 0.09
Compound (SMILES): CCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3cscn3)cc2C#N)C1
InChIKey: OGBDDOBYHJYBFF-UHFFFAOYSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human NaV1.6 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 1636 nM (pChEMBL 5.789999961853027)
Descriptors: MW 541.06, ALogP 5, HBA 9, HBD 1, PSA 113.14, QED 0.33
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: FVGGAZKZIUTNLQ-UHFFFAOYSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human NaV1.6 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 472.94, ALogP 4.06, HBA 9, HBD 1, PSA 122.79, QED 0.45
Compound (SMILES): O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F
InChIKey: ZAGGUCLXSCVDCK-UHFFFAOYSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human NaV1.6 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 1109 nM (pChEMBL 5.960000038146973)
Descriptors: MW 531.9, ALogP 5.4, HBA 8, HBD 1, PSA 106.96, QED 0.33
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cncc5nccn45)n(C)n3)cc2C(F)(F)F)CC1
InChIKey: QAZSOKNYSVTMPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Abl1 kinase (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 537.55, ALogP 3.27, HBA 8, HBD 2, PSA 95.62, QED 0.39