lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: BJBRHHUYMNBENN-PYCFMQQDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.78, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): CO/N=C(/CCN1CCC(c2ccccn2)CC1)c1ccc(Cl)cc1
InChIKey: NVASSRJOXRMBMU-ATJXCDBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.89, ALogP 4.36, HBA 4, HBD 0, PSA 37.72, QED 0.57
Compound (SMILES): CO/N=C(\CCN1CCC(c2cccc[n+]2[O-])CC1)c1ccc(Cl)cc1
InChIKey: UXZSXFCPMYKUSL-ZBJSNUHESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.88, ALogP 3.59, HBA 4, HBD 0, PSA 51.77, QED 0.34
Compound (SMILES): CCOP(=O)(CCn1c(Sc2nc3cncc(Br)c3s2)nc2c(N)ncnc21)OCC
InChIKey: SECQDSIPIFHPOE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 in human MCF7 cells assessed as Her2 degradation
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 544.4, ALogP 4.59, HBA 12, HBD 1, PSA 130.93, QED 0.3
Compound (SMILES): COC(CN1CCN(c2ccccn2)CC1)/C(=N\O)c1cccc(C)c1
InChIKey: CRPDSGPIDWBZJJ-XDOYNYLZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 2.41, HBA 6, HBD 1, PSA 61.19, QED 0.49
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)[C@H]1CSCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: ZCMDOQMWCXCTGH-UHUGOGIASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 422.5, ALogP 1.82, HBA 5, HBD 1, PSA 83.55, QED 0.69
Compound (SMILES): N#Cc1cccc(NC(=O)Cc2ccccc2)c1
InChIKey: AFBIVMWJUFLUNW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 236.27, ALogP 2.74, HBA 2, HBD 1, PSA 52.89, QED 0.89
Compound (SMILES): NC(=O)c1ccccc1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O
InChIKey: BDYKPQNWMJIKON-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 371.35, ALogP 2.68, HBA 4, HBD 4, PSA 125.28, QED 0.4
Compound (SMILES): Cc1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: GYIROJSAFURELI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 550.84, ALogP 5.78, HBA 5, HBD 2, PSA 101.66, QED 0.27
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIKey: KDPZODSSBSQKJQ-ZQMHEBDUSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human Icmt by methanol vapour diffusion assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 487.75, ALogP 6.92, HBA 3, HBD 2, PSA 66.4, QED 0.22
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3cc(F)c(F)c(F)c3)cn12
InChIKey: LSVSRXQCNHLTNR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 358.32, ALogP 4.59, HBA 5, HBD 0, PSA 56.22, QED 0.5
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3cc(F)c(F)cc3F)cn12
InChIKey: WAFVJSSWBCFXDX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.32, ALogP 4.59, HBA 5, HBD 0, PSA 56.22, QED 0.5
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)c(Br)c3)cn12
InChIKey: MGWJKOIJCRUTRD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 401.24, ALogP 5.08, HBA 5, HBD 0, PSA 56.22, QED 0.48
Compound (SMILES): CCc1nnc2ccc(-c3ocnc3-c3ccccc3)cn12
InChIKey: GHTYLDSZYTWMCU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 290.33, ALogP 3.61, HBA 5, HBD 0, PSA 56.22, QED 0.58
Compound (SMILES): c1ccc(-c2ncoc2-c2ccc3nnc(C4CC4)n3c2)cc1
InChIKey: YLYUFKWQQAJIFH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 302.34, ALogP 3.93, HBA 5, HBD 0, PSA 56.22, QED 0.58
Compound (SMILES): CCOc1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12
InChIKey: AOYLIPWEHPGCGI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 324.32, ALogP 3.59, HBA 6, HBD 0, PSA 65.45, QED 0.57
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4cncs4)n[nH]c2-3)CC1
InChIKey: MZRCHBSHHUZTFK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR-mediated biotin-Ahx-AEEEYFFLFA-amide substrate phosphorylation in presence of 1 mM ATP by HTRF assay
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 351.48, ALogP 2.85, HBA 5, HBD 1, PSA 48.05, QED 0.62
Compound (SMILES): NC(=S)NN=C(c1cccc(Br)c1)c1cccc(Br)c1
InChIKey: DLNPHAFNMNLYRY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 413.14, ALogP 3.8, HBA 2, HBD 2, PSA 50.41, QED 0.46
Compound (SMILES): NC(=S)N/N=C1\CCCc2c(Br)cccc21
InChIKey: HLUDWWCXOBPDNU-GXDHUFHOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 298.21, ALogP 2.32, HBA 2, HBD 2, PSA 50.41, QED 0.62
Compound (SMILES): NC(=S)N/N=C1\CCCc2ccc(Br)cc21
InChIKey: DLSPBTGUTQFLSN-GXDHUFHOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 298.21, ALogP 2.32, HBA 2, HBD 2, PSA 50.41, QED 0.62
Compound (SMILES): NC(=S)N/N=C1\CCOc2ccc(Br)cc21
InChIKey: NJZPNJGGZJOJMO-MDWZMJQESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 300.18, ALogP 1.77, HBA 3, HBD 2, PSA 59.64, QED 0.61
Compound (SMILES): Cc1ccc(C)c(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)c1
InChIKey: RUQWRBUEXCASTO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.38, ALogP 4.19, HBA 3, HBD 3, PSA 82.19, QED 0.45
Compound (SMILES): Cc1cccc(C)c1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O
InChIKey: LGOONDOHFBOWPN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.38, ALogP 4.19, HBA 3, HBD 3, PSA 82.19, QED 0.45
Compound (SMILES): Fc1ccc(-c2ncoc2-c2ccc3nnc(N4CCCC4)n3c2)cc1
InChIKey: JKSVPILHZOTLQD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 349.37, ALogP 3.79, HBA 6, HBD 0, PSA 59.46, QED 0.56
Compound (SMILES): CC(C)c1nnc2ccc(-c3c[nH]nc3-c3cc(F)ccc3F)cn12
InChIKey: XQFBFBBFUGBKRH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.35, ALogP 4.19, HBA 4, HBD 1, PSA 58.87, QED 0.61
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1
InChIKey: POFLPPAPIQKZSF-RELWKKBWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.87, ALogP 3.3, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1
InChIKey: POFLPPAPIQKZSF-PYCFMQQDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.87, ALogP 3.3, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): CCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21
InChIKey: BZSWMIRBZAALJX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 in human MCF7 cells assessed as Her2 degradation
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 390.93, ALogP 4.62, HBA 8, HBD 1, PSA 82.51, QED 0.53
Compound (SMILES): CO/N=C(/CCN1CCC(c2cccc[n+]2[O-])CC1)c1ccc(Cl)cc1
InChIKey: UXZSXFCPMYKUSL-QOCHGBHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.88, ALogP 3.59, HBA 4, HBD 0, PSA 51.77, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NC(C=O)Cc2ccccc2)cc1
InChIKey: HNSWQKJBIUPCNT-ROPPNANJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 400.5, ALogP 2.07, HBA 4, HBD 1, PSA 83.55, QED 0.72
Compound (SMILES): CCOP(=O)(CCn1c(Sc2nc3cncc(Cl)c3s2)nc2c(N)ncnc21)OCC
InChIKey: BJCKPFJLXXWTKA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 in human MCF7 cells assessed as Her2 degradation
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 499.95, ALogP 4.48, HBA 12, HBD 1, PSA 130.93, QED 0.33
Compound (SMILES): CO/N=C(/c1ccc(Cl)cc1)C(C)CN1CCN(c2ccccn2)CC1
InChIKey: RKKWMBWRDQJXBM-BSYVCWPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.9, ALogP 3.54, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)[C@H]1CSCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UNNLCIZRMQCDOZ-UHUGOGIASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 438.96, ALogP 2.33, HBA 5, HBD 1, PSA 83.55, QED 0.67
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1CO)cc1[nH]c3ccc(O)cc3c21
InChIKey: UHVYKPSTGAZZLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 358.35, ALogP 3.07, HBA 4, HBD 4, PSA 102.42, QED 0.41
Compound (SMILES): Cc1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccc(Cl)cc1Cl
InChIKey: ZNAQLMKOHTYVPZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.74, ALogP 5.05, HBA 5, HBD 2, PSA 101.66, QED 0.43
Compound (SMILES): CCc1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccc(Cl)cc1Cl
InChIKey: AYBCPAUHDJRCLO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.76, ALogP 5.3, HBA 5, HBD 2, PSA 101.66, QED 0.39
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: DCNDLZGFWHZEHL-ZRMCUCBQSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human Icmt by methanol vapour diffusion assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 474.62, ALogP 5.93, HBA 5, HBD 2, PSA 109.54, QED 0.15
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)O
InChIKey: STZFCLHZQVDPGE-TUJGGSLHSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human Icmt by methanol vapour diffusion assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 498.52, ALogP 7.33, HBA 3, HBD 2, PSA 66.4, QED 0.22
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3c(F)cc(F)cc3F)cn12
InChIKey: ZFXACTORXOHFRR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 358.32, ALogP 4.59, HBA 5, HBD 0, PSA 56.22, QED 0.54
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3cc(F)cc(F)c3F)cn12
InChIKey: SWLKWRLRWKYJKL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 83.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 358.32, ALogP 4.59, HBA 5, HBD 0, PSA 56.22, QED 0.5
Compound (SMILES): c1ccc(-c2ncoc2-c2ccc3nnc(C4CCC4)n3c2)cc1
InChIKey: FKFMKIWLJONUTR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 316.36, ALogP 4.32, HBA 5, HBD 0, PSA 56.22, QED 0.56
Compound (SMILES): CCNc1nnc2ccc(-c3ocnc3-c3ccccc3)cn12
InChIKey: OYOWOBJJPQORTJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 305.34, ALogP 3.48, HBA 6, HBD 1, PSA 68.25, QED 0.62
Compound (SMILES): CCN(C)c1nnc2ccc(-c3ocnc3-c3ccccc3)cn12
InChIKey: LSPZXWPKQKGQSA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 319.37, ALogP 3.51, HBA 6, HBD 0, PSA 59.46, QED 0.58
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4cscn4)n[nH]c2-3)CC1
InChIKey: XCXYBIJJLUQMMT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR-mediated biotin-Ahx-AEEEYFFLFA-amide substrate phosphorylation in presence of 1 mM ATP by HTRF assay
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 351.48, ALogP 2.85, HBA 5, HBD 1, PSA 48.05, QED 0.62
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4nccs4)n[nH]c2-3)CC1
InChIKey: XXTICJCISXSXOC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR-mediated biotin-Ahx-AEEEYFFLFA-amide substrate phosphorylation in presence of 1 mM ATP by HTRF assay
Measurement: IC50 = 16640 nM (pChEMBL 4.78000020980835)
Descriptors: MW 351.48, ALogP 2.85, HBA 5, HBD 1, PSA 48.05, QED 0.62
Compound (SMILES): NC(=S)N/N=C1\CCS(=O)(=O)c2ccc(Br)cc21
InChIKey: XOBXSIZLGQEDSF-MDWZMJQESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 348.25, ALogP 1.16, HBA 4, HBD 2, PSA 84.55, QED 0.59
Compound (SMILES): NC(=S)N/N=C1\CCS(=O)(=O)c2c(Br)cc(Br)cc21
InChIKey: NJRMUCOMIAAJIT-RIYZIHGNSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 427.14, ALogP 1.93, HBA 4, HBD 2, PSA 84.55, QED 0.53
Compound (SMILES): O=C1NC(=O)c2c1c(-c1cc(O)ccc1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: JDORIIOXKBBKDW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 378.77, ALogP 3.94, HBA 4, HBD 4, PSA 102.42, QED 0.38
Compound (SMILES): COc1cc(N)ccc1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O
InChIKey: MXXIRSAITSWIQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 373.37, ALogP 3.17, HBA 5, HBD 4, PSA 117.44, QED 0.32
Compound (SMILES): COc1ccc(N)cc1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O
InChIKey: NOBOVUPYUSFZDD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.37, ALogP 3.17, HBA 5, HBD 4, PSA 117.44, QED 0.32
Compound (SMILES): CC(C)c1nnc2ccc(-c3cnoc3-c3cc(F)ccc3F)cn12
InChIKey: BMAFABSRVLXVFC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 340.33, ALogP 4.45, HBA 5, HBD 0, PSA 56.22, QED 0.55
Compound (SMILES): CC(C)c1nnc2ccc(-c3[nH]cnc3-c3cc(F)ccc3F)cn12
InChIKey: UIQOOHLUHZGTBA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 339.35, ALogP 4.19, HBA 4, HBD 1, PSA 58.87, QED 0.61
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(Br)cc1
InChIKey: CAABZCYCDPZUAN-RELWKKBWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.32, ALogP 3.41, HBA 5, HBD 0, PSA 40.96, QED 0.55
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(Br)cc1
InChIKey: CAABZCYCDPZUAN-PYCFMQQDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.32, ALogP 3.41, HBA 5, HBD 0, PSA 40.96, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CSC[C@@H]2C(=O)NC(C=O)Cc2ccccc2)cc1
InChIKey: MEDVLNVWQZGNNW-WHCXFUJUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 418.54, ALogP 1.99, HBA 5, HBD 1, PSA 83.55, QED 0.7
Compound (SMILES): CO/N=C(\CCN1CCCC(c2ccccn2)C1)c1ccc(Cl)cc1
InChIKey: XZPJJFLDLIWHRV-BSYVCWPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.89, ALogP 4.36, HBA 4, HBD 0, PSA 37.72, QED 0.57
Compound (SMILES): CO/N=C(\CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: MBYKQBGSIZDRKG-FCDQGJHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 3.17, HBA 5, HBD 0, PSA 40.96, QED 0.56
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1
InChIKey: IJRMOTAUDSEILF-WHCXFUJUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 386.47, ALogP 1.77, HBA 4, HBD 1, PSA 83.55, QED 0.74
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)[C@H]1CSCN1S(=O)(=O)c1ccc(Br)cc1
InChIKey: QWXNVTYKHDCWQM-UHUGOGIASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 483.41, ALogP 2.44, HBA 5, HBD 1, PSA 83.55, QED 0.61
Compound (SMILES): N#Cc1ccccc1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O
InChIKey: NONFHIMIVYIBDT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 353.34, ALogP 3.45, HBA 4, HBD 3, PSA 105.98, QED 0.46
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1-c1ccccc1)cc1[nH]c3ccc(O)cc3c21
InChIKey: ZGZKTZCGFRZSSF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 404.43, ALogP 5.24, HBA 3, HBD 3, PSA 82.19, QED 0.35
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3cc(F)ccc3F)cn12
InChIKey: UACOXBQBNWQWOK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 340.33, ALogP 4.45, HBA 5, HBD 0, PSA 56.22, QED 0.55
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3c(F)cccc3F)cn12
InChIKey: VXRMIEYRPJSGLL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 340.33, ALogP 4.45, HBA 5, HBD 0, PSA 56.22, QED 0.55
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)c(F)c3F)cn12
InChIKey: UVYJJMBRCLAQBP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 358.32, ALogP 4.59, HBA 5, HBD 0, PSA 56.22, QED 0.5
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3ccc(Cl)c(Cl)c3)cn12
InChIKey: FXCMRYJIDRKZHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 373.24, ALogP 5.48, HBA 5, HBD 0, PSA 56.22, QED 0.48
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(-c3csc(N4CCNCC4)n3)cc2)c1
InChIKey: BJXUTJHNAOJFQL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 473.65, ALogP 4.66, HBA 6, HBD 2, PSA 81.05, QED 0.47
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N4CCN(C(C)(C)C)CC4)n3)c2)c1
InChIKey: NSIRSTDMOKGKBU-HHHXNRCGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 529.75, ALogP 6.17, HBA 6, HBD 1, PSA 72.26, QED 0.35
Compound (SMILES): Cc1ccc(-c2n[nH]c3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)s1
InChIKey: MISHNIBQCHEFIJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR-mediated biotin-Ahx-AEEEYFFLFA-amide substrate phosphorylation in presence of 1 mM ATP by HTRF assay
Measurement: IC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 364.52, ALogP 3.77, HBA 4, HBD 1, PSA 35.16, QED 0.6
Compound (SMILES): Cc1csc(-c2n[nH]c3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)c1
InChIKey: PYZJVRBLOZTSMS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR-mediated biotin-Ahx-AEEEYFFLFA-amide substrate phosphorylation in presence of 1 mM ATP by HTRF assay
Measurement: IC50 = 12540 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.52, ALogP 3.77, HBA 4, HBD 1, PSA 35.16, QED 0.6
Compound (SMILES): Nc1ccc(Cl)c(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)c1
InChIKey: HBGQFTIJAPNTDV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 377.79, ALogP 3.81, HBA 4, HBD 4, PSA 108.21, QED 0.3
Compound (SMILES): O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: YSCJJRUJHLWETL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 397.22, ALogP 4.88, HBA 3, HBD 3, PSA 82.19, QED 0.4
Compound (SMILES): COc1cccc(OC)c1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O
InChIKey: OKFAPHHECMHBEH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 388.38, ALogP 3.59, HBA 5, HBD 3, PSA 100.65, QED 0.47
Compound (SMILES): COc1cccc(F)c1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O
InChIKey: NSMHZQONJREJFI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 376.34, ALogP 3.73, HBA 4, HBD 3, PSA 91.42, QED 0.47
Compound (SMILES): CCC(c1cc(OC)c(OC)c(OC)c1)c1cnc(N)nc1N
InChIKey: UMOPJMHCPYLNJQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q27552
Assay: Inhibition of Cryptosporidium hominis DHFR
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 318.38, ALogP 2.21, HBA 7, HBD 2, PSA 105.51, QED 0.84
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1cc(F)cc(F)c1
InChIKey: DWXTXKLKQKWXGL-PTGBLXJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.41, ALogP 2.92, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): O/N=C(/CN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: VXVYHQMBVYMUCI-SILNSSARSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.36, ALogP 2.22, HBA 5, HBD 1, PSA 51.96, QED 0.53
Compound (SMILES): CO/N=C(/CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: MBYKQBGSIZDRKG-NMWGTECJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 3.17, HBA 5, HBD 0, PSA 40.96, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NC(C=O)Cc2ccccc2)cc1
InChIKey: MGSUQMDEOVWSSY-UUSAFJCLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 416.5, ALogP 1.77, HBA 5, HBD 1, PSA 92.78, QED 0.66
Compound (SMILES): Cn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: CPMQDKJELBGISQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 376.8, ALogP 4.24, HBA 4, HBD 2, PSA 71.33, QED 0.49
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)OCCOc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: FISIGJXTGDYTEM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.23, ALogP 6.12, HBA 7, HBD 0, PSA 104.7, QED 0.16
Compound (SMILES): Cc1onc(-c2ccc(CC(=O)O)cc2Cl)c1COCCOc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: AYOXOSLQDVPREQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.84, ALogP 5.45, HBA 7, HBD 1, PSA 124.93, QED 0.21
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)c(F)c3)cn12
InChIKey: ZGGQRNYKRGMQPU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 340.33, ALogP 4.45, HBA 5, HBD 0, PSA 56.22, QED 0.55
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)c(Cl)c3)cn12
InChIKey: CTYRURASUKIBHM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 356.79, ALogP 4.97, HBA 5, HBD 0, PSA 56.22, QED 0.52
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3ccc(Cl)cc3Cl)cn12
InChIKey: IFDJWAPVRLGJTG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 373.24, ALogP 5.48, HBA 5, HBD 0, PSA 56.22, QED 0.48
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3cccc(Cl)c3Cl)cn12
InChIKey: VBBYXLSNCXOMBB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 373.24, ALogP 5.48, HBA 5, HBD 0, PSA 56.22, QED 0.48
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(CN4CCNCC4)n3)c2)c1
InChIKey: GGQXMEFMGFPZJK-RUZDIDTESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 487.67, ALogP 4.65, HBA 6, HBD 2, PSA 81.05, QED 0.43
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4cccs4)n[nH]c2-3)CC1
InChIKey: KITMUODNINZYCA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR-mediated biotin-Ahx-AEEEYFFLFA-amide substrate phosphorylation in presence of 1 mM ATP by HTRF assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 350.49, ALogP 3.46, HBA 4, HBD 1, PSA 35.16, QED 0.61
Compound (SMILES): Cc1ccsc1-c1n[nH]c2c1Cc1cc(CN3CCN(C)CC3)ccc1-2
InChIKey: LGDZWVPUBVWACV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR-mediated biotin-Ahx-AEEEYFFLFA-amide substrate phosphorylation in presence of 1 mM ATP by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.52, ALogP 3.77, HBA 4, HBD 1, PSA 35.16, QED 0.6
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4cc5ccccc5s4)n[nH]c2-3)CC1
InChIKey: LPYBJJSSAXUWEA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR-mediated biotin-Ahx-AEEEYFFLFA-amide substrate phosphorylation in presence of 1 mM ATP by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.55, ALogP 4.61, HBA 4, HBD 1, PSA 35.16, QED 0.48
Compound (SMILES): O=C1NC(=O)c2c1c(-c1c(O)cccc1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: MXWGKMLRGNZIDY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 378.77, ALogP 3.94, HBA 4, HBD 4, PSA 102.42, QED 0.38
Compound (SMILES): COc1cccc(Cl)c1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O
InChIKey: KPTORVZHKUGRSW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 392.8, ALogP 4.24, HBA 4, HBD 3, PSA 91.42, QED 0.44
Compound (SMILES): O=C1NC(=O)c2c1c(-c1c(Cl)ccc(O)c1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: NRDHAWQNHAINFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 413.22, ALogP 4.59, HBA 4, HBD 4, PSA 102.42, QED 0.34
Compound (SMILES): COc1cc(C(c2cnc(N)nc2N)C(C)C)cc(OC)c1OC
InChIKey: QOKSGFCNMMCDIW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q27552
Assay: Inhibition of Cryptosporidium hominis DHFR
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 332.4, ALogP 2.45, HBA 7, HBD 2, PSA 105.51, QED 0.84
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: CXTIBWCFOOSAAT-UHUGOGIASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 431.47, ALogP 1.67, HBA 6, HBD 1, PSA 126.69, QED 0.38
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: JLPUIHKUXSGYKB-LRTDYKAYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 431.47, ALogP 1.67, HBA 6, HBD 1, PSA 126.69, QED 0.38
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1oc3ccc(O)cc3c21
InChIKey: KGAPFKLOTLAAMY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.76, ALogP 4.5, HBA 4, HBD 2, PSA 79.54, QED 0.49
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1F)cc1[nH]c3ccc(O)cc3c21
InChIKey: FWRQPCBUTUSQTJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 346.32, ALogP 3.72, HBA 3, HBD 3, PSA 82.19, QED 0.46
Compound (SMILES): CC(=O)c1ccccc1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O
InChIKey: AJQRFVJEFXGCBQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 370.36, ALogP 3.78, HBA 4, HBD 3, PSA 99.26, QED 0.37
Compound (SMILES): Cc1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: HHKOUWVTKOVZSW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma by transactivation assay
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 527.84, ALogP 4.67, HBA 7, HBD 2, PSA 144.8, QED 0.23
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3ccc(Cl)cc3F)cn12
InChIKey: ZQDZBQZEDXQQPJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 356.79, ALogP 4.97, HBA 5, HBD 0, PSA 56.22, QED 0.52
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3cc(Cl)ccc3F)cn12
InChIKey: AUKXECFBNFRGCT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 356.79, ALogP 4.97, HBA 5, HBD 0, PSA 56.22, QED 0.52
Compound (SMILES): CN1CCN(Cc2cccc(-c3[nH]nc4c3Cc3ccccc3-4)c2)CC1
InChIKey: HIRJLNIMTUEDIZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR-mediated biotin-Ahx-AEEEYFFLFA-amide substrate phosphorylation in presence of 1 mM ATP by HTRF assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 344.46, ALogP 3.4, HBA 3, HBD 1, PSA 35.16, QED 0.62
Compound (SMILES): CN1CCN(Cc2ccc(-c3[nH]nc4c3Cc3ccccc3-4)cc2)CC1
InChIKey: HZLFQVDCKKRZST-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR-mediated biotin-Ahx-AEEEYFFLFA-amide substrate phosphorylation in presence of 1 mM ATP by HTRF assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 344.46, ALogP 3.4, HBA 3, HBD 1, PSA 35.16, QED 0.62
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N4CCC(N(C)C)C4)n3)c2)c1
InChIKey: SZQZHZOCBPSZIO-FXDYGKIASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 501.7, ALogP 5.39, HBA 6, HBD 1, PSA 72.26, QED 0.4
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccsc4)n[nH]c2-3)CC1
InChIKey: CEIMKSIJRVFDOP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR-mediated biotin-Ahx-AEEEYFFLFA-amide substrate phosphorylation in presence of 1 mM ATP by HTRF assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 350.49, ALogP 3.46, HBA 4, HBD 1, PSA 35.16, QED 0.61
Compound (SMILES): Cc1ccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)cc1
InChIKey: VVQLTBMDKFGZNY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 342.35, ALogP 3.89, HBA 3, HBD 3, PSA 82.19, QED 0.46
Compound (SMILES): C[S+]([O-])c1ccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)cc1
InChIKey: BHWYZMVAIXGZSN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.42, ALogP 3.31, HBA 4, HBD 3, PSA 105.25, QED 0.36
Compound (SMILES): Nc1ccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)cc1
InChIKey: GCPHLQJXBURJMT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 343.34, ALogP 3.16, HBA 4, HBD 4, PSA 108.21, QED 0.31
Compound (SMILES): Nc1ccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)c(Br)c1
InChIKey: KOXCJDZBHOTQQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 422.24, ALogP 3.92, HBA 4, HBD 4, PSA 108.21, QED 0.28
Compound (SMILES): O=C1NC(=O)c2c1c(-c1c(Br)cccc1Br)cc1[nH]c3ccc(O)cc3c21
InChIKey: COENUILCVLUMIG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 486.12, ALogP 5.1, HBA 3, HBD 3, PSA 82.19, QED 0.33
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O
InChIKey: KDQAABAKXDWYSZ-PNYVAJAMSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 810.99, ALogP 3.99, HBA 12, HBD 3, PSA 154.1, QED 0.18
Compound (SMILES): O=C(O)[C@@H](O)c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl
InChIKey: NCWQPARYSYJFNI-FQEVSTJZSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity to ap2
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 433.29, ALogP 5.27, HBA 4, HBD 2, PSA 75.99, QED 0.51
Compound (SMILES): O=C1NC(=O)c2c1c(C1CCCNC1)cc1[nH]c3ccc(O)cc3c21
InChIKey: XYFALEZTWVAUGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.36, ALogP 2.38, HBA 4, HBD 4, PSA 94.22, QED 0.51
Compound (SMILES): CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: PPKWYAYCBJKWOR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 390.83, ALogP 4.72, HBA 4, HBD 2, PSA 71.33, QED 0.49
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: SQHFBAQRSSHFTD-NKFKGCMQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.32, ALogP 3.95, HBA 5, HBD 0, PSA 40.96, QED 0.55
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: HFUIVSBLOYNQJD-LRTDYKAYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 431.47, ALogP 1.67, HBA 6, HBD 1, PSA 126.69, QED 0.38
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Br)cc1[nH]c3ccc(O)cc3c21
InChIKey: CLAKPKYHIPFMHD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 407.22, ALogP 4.34, HBA 3, HBD 3, PSA 82.19, QED 0.41
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1I)cc1[nH]c3ccc(O)cc3c21
InChIKey: YLQOGRZRINGNRI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 454.22, ALogP 4.18, HBA 3, HBD 3, PSA 82.19, QED 0.3
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3Cl)cn12
InChIKey: DSKANFBRGYWCHD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.79, ALogP 4.97, HBA 5, HBD 0, PSA 56.22, QED 0.52
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3ccc(Cl)c(F)c3)cn12
InChIKey: AVYLKDHIHFEVPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 356.79, ALogP 4.97, HBA 5, HBD 0, PSA 56.22, QED 0.52
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccc(O)cc4)n[nH]c2-3)CC1
InChIKey: MTVCEHFGGDBBBV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR-mediated biotin-Ahx-AEEEYFFLFA-amide substrate phosphorylation in presence of 1 mM ATP by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 360.46, ALogP 3.1, HBA 4, HBD 2, PSA 55.39, QED 0.59
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4cccnc4)n[nH]c2-3)CC1
InChIKey: AQNPMCAAZCULQZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR-mediated biotin-Ahx-AEEEYFFLFA-amide substrate phosphorylation in presence of 1 mM ATP by HTRF assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 345.45, ALogP 2.79, HBA 4, HBD 1, PSA 48.05, QED 0.62
Compound (SMILES): CC(=O)c1cccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)c1
InChIKey: WUKKQKVUTCVNJH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.36, ALogP 3.78, HBA 4, HBD 3, PSA 99.26, QED 0.37
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccc(C(F)(F)F)cc1)cc1[nH]c3ccc(O)cc3c21
InChIKey: RQZGMIPFEAGGAB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.32, ALogP 4.6, HBA 3, HBD 3, PSA 82.19, QED 0.41
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccc(CO)cc1)cc1[nH]c3ccc(O)cc3c21
InChIKey: DLHUAXTYZDVFFH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 358.35, ALogP 3.07, HBA 4, HBD 4, PSA 102.42, QED 0.41
Compound (SMILES): O=C1NC(=O)c2c1c(-c1cccc(Cl)c1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: NDHIKTIBSHPKAT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 397.22, ALogP 4.88, HBA 3, HBD 3, PSA 82.19, QED 0.4
Compound (SMILES): O=C1NC(=O)c2c1c(-c1cccc(O)c1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: SGIFUYOWBVBJEO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 378.77, ALogP 3.94, HBA 4, HBD 4, PSA 102.42, QED 0.38
Compound (SMILES): Cc1cccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)c1C
InChIKey: GITAHVASPSHUFI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 356.38, ALogP 4.19, HBA 3, HBD 3, PSA 82.19, QED 0.45
Compound (SMILES): CC1(c2nnc3ccc(-c4ocnc4-c4cc(F)ccc4F)cn23)CCC1
InChIKey: GJTSFEDWYSEVOG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 366.37, ALogP 4.77, HBA 5, HBD 0, PSA 56.22, QED 0.52