lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1cc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc(C(C)(C)C)c1
InChIKey: BTOMKRYJFROQMJ-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of human recombinant ATP-citrate lyase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 430.4, ALogP 6.09, HBA 3, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): Cc1cc(CNC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])n2C(C)C)nn1C.[Na+]
InChIKey: KZWTUKCAXPSJCV-CNZCJKERSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 590.7, ALogP 5.03, HBA 7, HBD 4, PSA 129.61, QED 0.17
Compound (SMILES): O=S(=O)(Nc1cc(Cl)cc(Cl)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: FAENTRLAKWOZMK-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of human recombinant ATP-citrate lyase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 387.07, ALogP 4.81, HBA 3, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): O=S(=O)(Nc1cc(F)cc(F)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: BROIIOLLFHUOKW-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of human recombinant ATP-citrate lyase
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 354.16, ALogP 3.78, HBA 3, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): Cc1cc(CNC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])n2C(C)C)n[nH]1.[Na+]
InChIKey: SZTKEOAKBAEYRA-JUJAXGASSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 576.67, ALogP 5.02, HBA 6, HBD 5, PSA 140.47, QED 0.15
Compound (SMILES): CC(C)(C)c1ccc(C(C)(C)C)c(NS(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1
InChIKey: ADUIGXWIHRSFTE-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of human recombinant ATP-citrate lyase
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 430.4, ALogP 6.09, HBA 3, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): Cc1cnc(CNC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])n2C(C)C)[nH]1.[Na+]
InChIKey: YODCSKOGHPNPCR-JIMLSGQQSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 576.67, ALogP 5.02, HBA 6, HBD 5, PSA 140.47, QED 0.15
Compound (SMILES): O=S(=O)(Nc1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)c1cc(Cl)cc(Cl)c1O
InChIKey: INIGYELKYNCCCS-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of human recombinant ATP-citrate lyase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 546.48, ALogP 8.5, HBA 3, HBD 2, PSA 66.4, QED 0.22
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(N)=O.[Na+]
InChIKey: OZOMGQDTLMSVCA-MUCZFFFMSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 482.55, ALogP 4.16, HBA 5, HBD 4, PSA 125.78, QED 0.33
Compound (SMILES): CNC(=O)c1c(-c2ccccc2)c(-c2ccc(F)cc2)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])n1C(C)C.[Na+]
InChIKey: UBGBGULTJXVWEK-HLUKFBSCSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 496.58, ALogP 4.42, HBA 5, HBD 4, PSA 111.79, QED 0.31
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC(N)=O
InChIKey: YVDVDTCHSKTCEN-FPOVZHCZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 499.56, ALogP 2.97, HBA 5, HBD 3, PSA 118.36, QED 0.46
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@@H](C)C(N)=O
InChIKey: YQTOFIGPJMWJKX-JHVJFLLYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 513.58, ALogP 3.35, HBA 5, HBD 3, PSA 118.36, QED 0.45
Compound (SMILES): CCNC(=O)c1c(-c2ccccc2)c(-c2ccc(F)cc2)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])n1C(C)C.[Na+]
InChIKey: BJTCNEVLAAOUOY-OHIDFYLOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 510.61, ALogP 4.81, HBA 5, HBD 4, PSA 111.79, QED 0.28
Compound (SMILES): CSC[C@H](NC(=O)[C@H](CC(C)C)N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(N)=O
InChIKey: JJPLRCUSXDUGPS-FKBYEOEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 559.68, ALogP 3.7, HBA 6, HBD 3, PSA 118.36, QED 0.37
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@@H](CS(C)(=O)=O)C(N)=O
InChIKey: IJKGMKIIWAYANX-FKBYEOEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 591.67, ALogP 2.38, HBA 7, HBD 3, PSA 152.5, QED 0.34
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)N(C)C.[Na+]
InChIKey: UOHYEMZAMVUFMN-OHIDFYLOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 510.61, ALogP 4.76, HBA 5, HBD 3, PSA 103, QED 0.35
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(N)=O
InChIKey: WTCWDRYXEBABLL-VABKMULXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 573.7, ALogP 4.09, HBA 6, HBD 3, PSA 118.36, QED 0.33
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O
InChIKey: TWGCXGKCQJSULH-VABKMULXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 605.7, ALogP 2.77, HBA 7, HBD 3, PSA 152.5, QED 0.32
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PGDUTGKQCZHTOQ-QKDODKLFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 589.68, ALogP 4.58, HBA 5, HBD 3, PSA 118.36, QED 0.29
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@@H](CCc1ccccc1)C(N)=O
InChIKey: HEGJAZYCYSXFNG-KCHLEUMXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 603.71, ALogP 4.97, HBA 5, HBD 3, PSA 118.36, QED 0.26
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@@H](C)C#N
InChIKey: KNCKOELQLLGGIP-SSKFGXFMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 495.57, ALogP 4.39, HBA 5, HBD 2, PSA 99.06, QED 0.54
Compound (SMILES): CC(C)NC(=O)c1c(-c2ccccc2)c(-c2ccc(F)cc2)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])n1C(C)C.[Na+]
InChIKey: ZFHXFUYJSTUFLR-BNUOYOMZSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 524.63, ALogP 5.2, HBA 5, HBD 4, PSA 111.79, QED 0.26
Compound (SMILES): CSCC[C@@H](C#N)NC(=O)[C@H](CC(C)C)N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F
InChIKey: MFZUDZZZBBKNSL-XWGVYQGASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 555.69, ALogP 5.13, HBA 6, HBD 2, PSA 99.06, QED 0.38
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: LLEYFYXOCVQUBI-MYKRZTLLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 571.67, ALogP 5.62, HBA 5, HBD 2, PSA 99.06, QED 0.31
Compound (SMILES): CNC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F
InChIKey: SLFGTQUQOXHLRC-HJOGWXRNSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 587.73, ALogP 4.35, HBA 6, HBD 3, PSA 104.37, QED 0.32
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)NC1CC1.[Na+]
InChIKey: OYBOGUWMILTFID-BNUOYOMZSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 522.62, ALogP 4.95, HBA 5, HBD 4, PSA 111.79, QED 0.27
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N(C)C
InChIKey: PBMBZWVYQNRAFX-SDHOMARFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 1045 nM (pChEMBL 5.980000019073486)
Descriptors: MW 601.76, ALogP 4.69, HBA 6, HBD 2, PSA 95.58, QED 0.35
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(C)=O
InChIKey: NVIZUEPUWMOEMX-SDHOMARFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 572.72, ALogP 5.19, HBA 6, HBD 2, PSA 92.34, QED 0.34
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F
InChIKey: WWEDKOLRRSGJDB-HJOGWXRNSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 588.71, ALogP 4.78, HBA 7, HBD 2, PSA 101.57, QED 0.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)O
InChIKey: HYYRYCINBYWERR-VABKMULXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 574.69, ALogP 4.69, HBA 6, HBD 3, PSA 112.57, QED 0.32
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCc1ccccc1
InChIKey: XSZHQLCDKGFFFD-DTXPUJKBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 663.83, ALogP 5.92, HBA 6, HBD 3, PSA 104.37, QED 0.19
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC(F)(F)F
InChIKey: QUKRTNCDEBYDTL-HJOGWXRNSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 655.73, ALogP 5.28, HBA 6, HBD 3, PSA 104.37, QED 0.24
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NS(C)(=O)=O
InChIKey: JCLILPCUNVIOFL-HJOGWXRNSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 651.8, ALogP 3.68, HBA 8, HBD 3, PSA 138.51, QED 0.28
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: PGDUTGKQCZHTOQ-PVHODMMVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 589.68, ALogP 4.58, HBA 5, HBD 3, PSA 118.36, QED 0.29
Compound (SMILES): CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN(C)C)c1ccccc1
InChIKey: ZZLRBKFHORVSEX-JTHBVZDNSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of kinesin spindle protein
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 395.48, ALogP 3.63, HBA 5, HBD 0, PSA 45.14, QED 0.75
Compound (SMILES): CC(=O)C1=NN2c3cc(Cl)ccc3OC[C@H]2[C@@]1(CCCN(C)C)c1ccccc1
InChIKey: MRVUIEVIMFOBHX-JTHBVZDNSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of kinesin spindle protein
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 411.93, ALogP 4.15, HBA 5, HBD 0, PSA 45.14, QED 0.72
Compound (SMILES): CC(=O)C1=NN2c3cc(C)ccc3OC[C@H]2[C@@]1(CCCN(C)C)c1ccccc1
InChIKey: HSZKJVJUUUIVFL-LADGPHEKSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of kinesin spindle protein
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 391.52, ALogP 3.8, HBA 5, HBD 0, PSA 45.14, QED 0.75
Compound (SMILES): CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN1CCOCC1)c1ccccc1
InChIKey: QGNVIJKJOJRPFM-UKILVPOCSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of kinesin spindle protein
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 437.52, ALogP 3.4, HBA 6, HBD 0, PSA 54.37, QED 0.69
Compound (SMILES): CC(=O)C1=NN2c3cc(Cl)ccc3OC[C@H]2C1(CCCN1CCOCC1)c1ccccc1
InChIKey: CMBQRLAOLALFJJ-LFQPHHBNSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of kinesin spindle protein
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 453.97, ALogP 3.92, HBA 6, HBD 0, PSA 54.37, QED 0.66
Compound (SMILES): CC(=O)C1=NN2c3cc(C)ccc3OC[C@H]2[C@@]1(CCCN1CCOCC1)c1ccccc1
InChIKey: RUOOPFXWFLREEM-AZGAKELHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of kinesin spindle protein
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 433.55, ALogP 3.57, HBA 6, HBD 0, PSA 54.37, QED 0.7
Compound (SMILES): CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN1CCN(C(C)=O)CC1)c1ccccc1
InChIKey: BWKAHABETZLDBG-AHKZPQOWSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP-induced nucleolin phosphorylation in cell-based mitotic arrest assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 478.57, ALogP 3.23, HBA 6, HBD 0, PSA 65.45, QED 0.64
Compound (SMILES): COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIKey: SIIPNDKXZOTLEA-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 424.31, ALogP 5.18, HBA 4, HBD 2, PSA 75.63, QED 0.59
Compound (SMILES): CC(=O)C1=NN2c3cc(Cl)ccc3OC[C@H]2[C@@]1(CCCN1CCN(C(C)=O)CC1)c1ccccc1
InChIKey: AZOJERYDGJIDNE-AHKZPQOWSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of kinesin spindle protein
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 495.02, ALogP 3.75, HBA 6, HBD 0, PSA 65.45, QED 0.61
Compound (SMILES): CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN)c1ccccc1
InChIKey: RZCZKNPTZMHVSH-PZJWPPBQSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of kinesin spindle protein
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 367.42, ALogP 3.03, HBA 5, HBD 1, PSA 67.92, QED 0.88
Compound (SMILES): CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCO)c1ccccc1
InChIKey: DVLXDPTZHLUZHB-PZJWPPBQSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of kinesin spindle protein
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 368.41, ALogP 3.06, HBA 5, HBD 1, PSA 62.13, QED 0.88
Compound (SMILES): CCCCCCc1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc1
InChIKey: MHLQUCXSNCXVQA-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of human recombinant ATP-citrate lyase
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 402.34, ALogP 5.62, HBA 3, HBD 2, PSA 66.4, QED 0.56
Compound (SMILES): CC(=O)N(C)c1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc1
InChIKey: KIGNBTZKQBUDRY-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of human recombinant ATP-citrate lyase
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 389.26, ALogP 3.48, HBA 4, HBD 2, PSA 86.71, QED 0.84
Compound (SMILES): O=S(=O)(Nc1cccc(Oc2ccccc2)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: MARDMVOFOGNUDN-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of human recombinant ATP-citrate lyase
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 410.28, ALogP 5.29, HBA 4, HBD 2, PSA 75.63, QED 0.6
Compound (SMILES): CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN1CCNCC1)c1ccccc1
InChIKey: MBPICXUBVCOQJO-UKILVPOCSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of kinesin spindle protein
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 436.53, ALogP 2.98, HBA 6, HBD 1, PSA 57.17, QED 0.75
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)c2ccccc2NS(=O)(=O)c2cc(Cl)cc(Cl)c2O)C1
InChIKey: LXKDAESPBPCSJF-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of human recombinant ATP-citrate lyase
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 500.44, ALogP 6.12, HBA 5, HBD 2, PSA 92.7, QED 0.47
Compound (SMILES): CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN1CCNC(=O)CC1)c1ccccc1
InChIKey: SWZQJGBKFZAFAX-JYFHCDHNSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of kinesin spindle protein
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 464.54, ALogP 2.89, HBA 6, HBD 1, PSA 74.24, QED 0.71
Compound (SMILES): O=C(OC/C=C\c1ccccc1)c1ccccc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIKey: BLNPAZMYBUECNX-TWGQIWQCSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of human recombinant ATP-citrate lyase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 478.35, ALogP 5.37, HBA 5, HBD 2, PSA 92.7, QED 0.45
Compound (SMILES): CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN1CCC(=O)N(C)CC1)c1ccccc1
InChIKey: SDWJBJHQWZLCOE-RPLLCQBOSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of kinesin spindle protein
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 478.57, ALogP 3.23, HBA 6, HBD 0, PSA 65.45, QED 0.64
Compound (SMILES): C=CCCCCCCCCCO[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: CBARNIRAYRURSB-VDWCLKJHSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: Inhibition of [3H]glucose uptake at Plasmodium falciparum HT expressed in Xenopus laevis oocytes
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 332.44, ALogP 1.11, HBA 6, HBD 4, PSA 99.38, QED 0.32
Compound (SMILES): CC(=O)C1=NN(c2cc(F)ccc2F)C[C@@]1(CCCN1CCN(C(C)=O)CC1)c1ccccc1
InChIKey: IHWBLYROWNAFFC-SANMLTNESA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of kinesin spindle protein
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 468.55, ALogP 3.61, HBA 5, HBD 0, PSA 56.22, QED 0.62
Compound (SMILES): CC(=O)C1=NN2c3ccccc3OC[C@H]2[C@H]1c1ccccc1
InChIKey: PWLVXDLIYFIZBL-DOTOQJQBSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of kinesin spindle protein
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 292.34, ALogP 3, HBA 4, HBD 0, PSA 41.9, QED 0.85
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)OC)C2)cc1
InChIKey: RZISBFWRHNXABZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 424.48, ALogP 1.22, HBA 7, HBD 2, PSA 122.24, QED 0.4
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)OCC)C2)cc1
InChIKey: PPNXUTAPILQZQN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 438.5, ALogP 1.61, HBA 7, HBD 2, PSA 122.24, QED 0.38
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)OCC(C)C)C2)cc1
InChIKey: AGMWQNDXCWDRDZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 466.56, ALogP 2.24, HBA 7, HBD 2, PSA 122.24, QED 0.34
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)OC(C)(C)C)C2)cc1
InChIKey: NYRVSWKULSLJMD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 466.56, ALogP 2.39, HBA 7, HBD 2, PSA 122.24, QED 0.37
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)C(C)C)C2)cc1
InChIKey: UVFPNZAMZZIJLE-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 436.53, ALogP 1.63, HBA 6, HBD 2, PSA 113.01, QED 0.38
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)C(C)CC)C2)cc1
InChIKey: GRFJGGIFOFQTRL-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 450.56, ALogP 2.02, HBA 6, HBD 2, PSA 113.01, QED 0.36
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)c3ccccc3)C2)cc1
InChIKey: JQJWNYAMOJOHCE-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 470.55, ALogP 2.29, HBA 6, HBD 2, PSA 113.01, QED 0.36
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)c3ccccc3C)C2)cc1
InChIKey: SQWKFISUTRRKSE-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 484.57, ALogP 2.6, HBA 6, HBD 2, PSA 113.01, QED 0.35
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)c3cccc(C)c3)C2)cc1
InChIKey: RYUNWXPVOIGBCD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 484.57, ALogP 2.6, HBA 6, HBD 2, PSA 113.01, QED 0.35
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)c3ccc(C)cc3)C2)cc1
InChIKey: LEMMSOIQHPOJRA-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 484.57, ALogP 2.6, HBA 6, HBD 2, PSA 113.01, QED 0.35
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)c3ccc(COCC)cc3)C2)cc1
InChIKey: OAXXNDPRBWJXOJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 528.63, ALogP 2.83, HBA 7, HBD 2, PSA 122.24, QED 0.28
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(S(=O)(=O)C(C)C)C2)cc1
InChIKey: YFKTVOCECCSHLJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 472.59, ALogP 1.19, HBA 7, HBD 2, PSA 130.08, QED 0.33
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(S(=O)(=O)Cc3ccccc3)C2)cc1
InChIKey: ZXFJUXBYVRDBQU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 520.63, ALogP 1.98, HBA 7, HBD 2, PSA 130.08, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(S(=O)(=O)Cc3ccncc3)C2)cc1
InChIKey: KLUBFNJJJWONQA-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 521.62, ALogP 1.38, HBA 8, HBD 2, PSA 142.97, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)N(CC)CC)C2)cc1
InChIKey: NSSBNBOQWRPCCV-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 465.57, ALogP 1.91, HBA 6, HBD 2, PSA 116.25, QED 0.34
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCNC2)cc1
InChIKey: CBVWAXQRTCTDDH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 366.44, ALogP 0.74, HBA 6, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)OCC)C2)cc1
InChIKey: UAIMSPBCAMKARB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 437.52, ALogP 1.64, HBA 7, HBD 3, PSA 125.04, QED 0.34
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)c3cccc(C)c3)C2)cc1
InChIKey: ZUAUVLUKHSXGGD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 483.59, ALogP 2.63, HBA 6, HBD 3, PSA 115.81, QED 0.32
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(S(=O)(=O)C(C)C)C2)cc1
InChIKey: RZAVXBHMHDOVTM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 471.6, ALogP 1.22, HBA 7, HBD 3, PSA 132.88, QED 0.29
Compound (SMILES): CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@H]1c1ccccc1
InChIKey: ADYNHNURDOHRNB-DOTOQJQBSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of kinesin spindle protein
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 310.33, ALogP 3.14, HBA 4, HBD 0, PSA 41.9, QED 0.86
Compound (SMILES): CCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: ATUOXIPDZVUQQS-HNDWKTGHSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2 receptor
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 345.44, ALogP 3.03, HBA 3, HBD 2, PSA 77.84, QED 0.67
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H](CC(=O)N[C@@H](Cc2ccccc2)C(N)=O)Cc2ccccc2)cc1
InChIKey: MENPCYFBWXUCAE-YTMVLYRLSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase by fluorescence spectrometry technique
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 520.64, ALogP 3.11, HBA 6, HBD 3, PSA 125.83, QED 0.25
Compound (SMILES): CN1c2ccccc2C(N2CCCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)c2ccccc2S1(=O)=O
InChIKey: SCRKEDSZWRHMLN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase by fluorescence spectrometry technique
Measurement: IC50 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 552.7, ALogP 4.24, HBA 7, HBD 0, PSA 85.47, QED 0.37
Compound (SMILES): CCCC/C(C)=C/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: SJKJSDLRYXXUDS-BJSAIBKMSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 355.48, ALogP 4.61, HBA 2, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)-c1[nH]nc(-c3ccc(C#N)nc3)c1C2
InChIKey: KIRCZKKYIGQKGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 318.34, ALogP 2.93, HBA 5, HBD 1, PSA 83.82, QED 0.63
Compound (SMILES): CCCN1c2ccccc2C(N2CCCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)c2ccccc2S1(=O)=O
InChIKey: NIWAAOQMMJIQQE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase by fluorescence spectrometry technique
Measurement: IC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 580.76, ALogP 5.02, HBA 7, HBD 0, PSA 85.47, QED 0.31
Compound (SMILES): CCCC/C(C)=C\C=C\[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: SJKJSDLRYXXUDS-TXTRBURLSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 355.48, ALogP 4.61, HBA 2, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): CCCC/C=C\C=C\[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: PHXOOOCXNKXMBL-WMPMEIDDSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2 receptor expressed in HEK293 cells
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 341.45, ALogP 4.22, HBA 2, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): CCCCN1c2ccccc2C(N2CCCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)c2ccccc2S1(=O)=O
InChIKey: PYJYSZJNKRTPIY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase by fluorescence spectrometry technique
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 594.79, ALogP 5.41, HBA 7, HBD 0, PSA 85.47, QED 0.27
Compound (SMILES): CC(C)=C/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: HHOFHJTWHYKKJJ-RCFWFJCLSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2 receptor expressed in HEK293 cells
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 313.4, ALogP 3.44, HBA 2, HBD 1, PSA 57.61, QED 0.82
Compound (SMILES): CCCC/C=C(C)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: RWAYWKZUQOPYIW-AXKMAGBMSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2 receptor expressed in HEK293 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 355.48, ALogP 4.61, HBA 2, HBD 1, PSA 57.61, QED 0.52
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN2CCCN(C3c4ccccc4N(CCCN4CCOCC4)S(=O)(=O)c4ccccc43)CC2)cc1
InChIKey: MOEKWEOHPBQAGQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase by fluorescence spectrometry technique
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 665.86, ALogP 4.33, HBA 9, HBD 0, PSA 97.94, QED 0.26
Compound (SMILES): CC/C(C)=C\C=C\[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: AZIZGTFREXFXEG-LMYCACMUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2 receptor expressed in HEK293 cells
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 327.42, ALogP 3.83, HBA 2, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN2CCCN(C3c4ccccc4CCc4ccccc43)CC2)cc1
InChIKey: HMPHPOPMNDWMRM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase by fluorescence spectrometry technique
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 487.65, ALogP 5.2, HBA 5, HBD 0, PSA 48.09, QED 0.39
Compound (SMILES): COc1cc2c(cc1OCc1ccccn1)Cc1c(-c3ccc(C#N)nc3)n[nH]c1-2
InChIKey: MNPBOLIQOWSCDB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 395.42, ALogP 3.9, HBA 6, HBD 1, PSA 96.71, QED 0.48
Compound (SMILES): C/C(=C/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1)CC1CCCC1
InChIKey: XGMRKOGAPOWAEB-CAUZOADQSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2 receptor expressed in HEK293 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 381.52, ALogP 5, HBA 2, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): C/C(=C\C=C\[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1)c1ccccc1
InChIKey: OVWCEHQXEOKSBR-IZJUNRQYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2 receptor expressed in HEK293 cells
Measurement: Ki = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 375.47, ALogP 4.58, HBA 2, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): CN1c2ccccc2C(N2CCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)c2ccccc2S1(=O)=O
InChIKey: IMZURFDDENFPKW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase by fluorescence spectrometry technique
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 538.68, ALogP 3.85, HBA 7, HBD 0, PSA 85.47, QED 0.38
Compound (SMILES): COc1cc2c(cc1OCCN1CCOCC1)Cc1c(-c3ccc(C#N)nc3)n[nH]c1-2
InChIKey: IGWRPFAINFFZMM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 417.47, ALogP 2.63, HBA 7, HBD 1, PSA 96.29, QED 0.52
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN2CCN(C3c4ccccc4CCc4ccccc43)CC2)cc1
InChIKey: HAGCLWRUHYMUTM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase by fluorescence spectrometry technique
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 473.62, ALogP 4.81, HBA 5, HBD 0, PSA 48.09, QED 0.42
Compound (SMILES): COc1cc2c(cc1OCCc1scnc1C)Cc1c(-c3ccc(C#N)nc3)n[nH]c1-2
InChIKey: LWTQKJWSEYEBMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 429.51, ALogP 4.31, HBA 7, HBD 1, PSA 96.71, QED 0.43
Compound (SMILES): COc1cc2c(cc1OCCO)Cc1c(-c3ccc(C#N)nc3)n[nH]c1-2
InChIKey: GLRHTPRKKRRYPC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 348.36, ALogP 2.29, HBA 6, HBD 2, PSA 104.05, QED 0.57
Compound (SMILES): COc1cc2c(cc1OCCN1CCOCC1)-c1[nH]nc(-c3ccc(C#N)nc3)c1C2
InChIKey: PNBVHKGXQYNIMJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 417.47, ALogP 2.63, HBA 7, HBD 1, PSA 96.29, QED 0.52
Compound (SMILES): COc1cc2c(cc1OCCc1scnc1C)-c1[nH]nc(-c3ccc(C#N)nc3)c1C2
InChIKey: BIYWOJRLBPIJAN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 429.51, ALogP 4.31, HBA 7, HBD 1, PSA 96.71, QED 0.43
Compound (SMILES): COc1cc2c(cc1OCCO)-c1[nH]nc(-c3ccc(C#N)nc3)c1C2
InChIKey: YPRVFEOFBUWCDZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 348.36, ALogP 2.29, HBA 6, HBD 2, PSA 104.05, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCc4cccs4)cc2-3)cn1
InChIKey: GJMAISDAGIAZBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 398.49, ALogP 4.99, HBA 5, HBD 1, PSA 74.59, QED 0.41
Compound (SMILES): Cc1ncsc1CCOc1ccc2c(c1)-c1[nH]nc(-c3ccc(C#N)nc3)c1C2
InChIKey: UPBNCWVOYKNECP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 399.48, ALogP 4.3, HBA 6, HBD 1, PSA 87.48, QED 0.48
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCN4CCOCC4)cc2-3)cn1
InChIKey: SRROIPFGGDHJCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 387.44, ALogP 2.63, HBA 6, HBD 1, PSA 87.06, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCOCCN4CCOCC4)cc2-3)cn1
InChIKey: BJJMRIXZKWADIS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 431.5, ALogP 2.64, HBA 7, HBD 1, PSA 96.29, QED 0.43
Compound (SMILES): C[C@@H]1CN(CCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)nc4)c2C3)C[C@H](C)O1
InChIKey: LDEYSIHATAIBOO-CALCHBBNSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 429.52, ALogP 3.79, HBA 6, HBD 1, PSA 87.06, QED 0.47
Compound (SMILES): CC(=O)N1CCN(CCCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)nc4)c2C3)CC1
InChIKey: UZJVEEAWICHLNX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 456.55, ALogP 3.24, HBA 6, HBD 1, PSA 98.14, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NO)cc1
InChIKey: HVTKRCPHQXJOFW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in domain of SMRT
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 193.25, ALogP 2.1, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): O=C(NO)c1ccc(C(C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)cc1
InChIKey: JQJBRPZCXQJZFP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in domain of SMRT
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 389.41, ALogP 3.17, HBA 4, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)cc1
InChIKey: PQBSIJBZIHNQIM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in domain of SMRT
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 464.53, ALogP 4.88, HBA 4, HBD 4, PSA 113.32, QED 0.23
Compound (SMILES): N#Cc1cccc(NC(=O)C(C(=O)Nc2cccc(C#N)c2)c2ccc(C(=O)Nc3ccccc3N)cc2)c1
InChIKey: OOBQUUPIPHONFN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in domain of SMRT
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 514.55, ALogP 4.63, HBA 6, HBD 4, PSA 160.9, QED 0.21
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(C(=O)Nc2ccc(F)cc2)C(=O)Nc2ccc(F)cc2)cc1
InChIKey: QFHORASEKSYIIP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in domain of SMRT
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 500.51, ALogP 5.16, HBA 4, HBD 4, PSA 113.32, QED 0.21
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(C(=O)Nc2cccc(F)c2)C(=O)Nc2cccc(F)c2)cc1
InChIKey: CIGKCRJRDSKGQJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in domain of SMRT
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 500.51, ALogP 5.16, HBA 4, HBD 4, PSA 113.32, QED 0.21
Compound (SMILES): COc1cccc(NC(=O)C(C(=O)Nc2cccc(OC)c2)c2ccc(C(=O)Nc3ccccc3N)cc2)c1
InChIKey: UCROQQNWTRDJCY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in domain of SMRT
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 524.58, ALogP 4.9, HBA 6, HBD 4, PSA 131.78, QED 0.18
Compound (SMILES): COc1ccccc1NC(=O)C(C(=O)Nc1ccccc1OC)c1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: YHQHZLHXTCZIMX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in domain of SMRT
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 524.58, ALogP 4.9, HBA 6, HBD 4, PSA 131.78, QED 0.18
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(C(=O)Nc2ccc3c(c2)OCCO3)C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: WWGXTKSLWLYFRK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in domain of SMRT
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 580.6, ALogP 4.42, HBA 8, HBD 4, PSA 150.24, QED 0.19
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(C(=O)Nc2cccc(N3CCOCC3)c2)C(=O)Nc2cccc(N3CCOCC3)c2)cc1
InChIKey: RBRVAPYZVJKIJI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in domain of SMRT
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 634.74, ALogP 4.56, HBA 8, HBD 4, PSA 138.26, QED 0.16
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(C(=O)Nc2cccc3cccnc23)C(=O)Nc2cccc3cccnc23)cc1
InChIKey: PEVAMLQOWPYPBU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in domain of SMRT
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 566.62, ALogP 5.98, HBA 6, HBD 4, PSA 139.1, QED 0.14
Compound (SMILES): CN(C(=O)C(C(=O)Nc1ccccc1)c1ccc(C(=O)Nc2ccccc2N)cc1)c1ccccc1
InChIKey: TXGMXQHTEGUPQK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in domain of SMRT
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 478.55, ALogP 4.91, HBA 4, HBD 3, PSA 104.53, QED 0.26
Compound (SMILES): CN(C(=O)C(C(=O)N(C)c1ccccc1)c1ccc(C(=O)Nc2ccccc2N)cc1)c1ccccc1
InChIKey: VGGGQXRQSOASGH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in domain of SMRT
Measurement: IC50 = 7195 nM (pChEMBL 5.139999866485596)
Descriptors: MW 492.58, ALogP 4.93, HBA 4, HBD 2, PSA 95.74, QED 0.28
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(C(=O)NCc2ccccc2)C(=O)NCc2ccccc2)cc1
InChIKey: JCNLBLKOFBQIBL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in domain of SMRT
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 492.58, ALogP 4.24, HBA 4, HBD 4, PSA 113.32, QED 0.21
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(C(=O)NCCCc2ccccc2)C(=O)NCCCc2ccccc2)cc1
InChIKey: WNTXGQFTXIWEAR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in domain of SMRT
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 548.69, ALogP 5.1, HBA 4, HBD 4, PSA 113.32, QED 0.11
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCn4ccnc4)cc2-3)cn1
InChIKey: AUWRKDZJPSNLGC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 382.43, ALogP 3.58, HBA 6, HBD 1, PSA 92.41, QED 0.45
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(F)(C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)cc1
InChIKey: UQSAFWHIHHIMHF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in domain of SMRT
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 482.52, ALogP 4.96, HBA 4, HBD 4, PSA 113.32, QED 0.22
Compound (SMILES): CN1CCN(CCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)nc4)c2C3)CC1
InChIKey: BGRFZHJEBBSHEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 414.51, ALogP 2.93, HBA 6, HBD 1, PSA 81.07, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(O)(C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)cc1
InChIKey: GPMIKDVJZRUNCO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in domain of SMRT
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 480.52, ALogP 3.99, HBA 5, HBD 5, PSA 133.55, QED 0.2
Compound (SMILES): CC(C(=O)Nc1ccccc1)(C(=O)Nc1ccccc1)c1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: ORBROSOKRMTEGI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in domain of SMRT
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 478.55, ALogP 5.06, HBA 4, HBD 4, PSA 113.32, QED 0.22