lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2nccn2c1
InChIKey: XRDVXQQZLHVEQZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using (S)-warfarin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 427.43, ALogP 3.38, HBA 5, HBD 1, PSA 80.54, QED 0.53
Compound (SMILES): c1nc(N2CCC3(CCCCN3)CC2)c2nc[nH]c2n1
InChIKey: SLPPJSSITOXUMX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of MSK1 (unknown origin) by microfluidic mobility shift assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 272.36, ALogP 1.47, HBA 5, HBD 2, PSA 69.73, QED 0.82
Compound (SMILES): c1nc(N2CCC3(CCCNC3)CC2)c2nc[nH]c2n1
InChIKey: ZXMGQAIKNOIWHC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) by microfluidic mobility shift assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 272.36, ALogP 1.32, HBA 5, HBD 2, PSA 69.73, QED 0.82
Compound (SMILES): CCOc1ccc(F)c([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N2CC[C@H](C(=O)O)[C@@H]2c2cc(NC(=O)OC)ccc2S(=O)(=O)C(C)C)c1
InChIKey: ZROIOCGFCIZWFP-WXKJZWBCSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 707.78, ALogP 5.54, HBA 10, HBD 4, PSA 190.25, QED 0.15
Compound (SMILES): CCS(=O)(=O)c1ccccc1[C@H]1[C@@H](C(=O)O)CCN1C(=O)[C@H](Nc1ccc2c(N)nccc2c1)c1ccc(F)c(OC)c1
InChIKey: IZSJEKWHRIABKB-LBNPDIFZSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 606.68, ALogP 4.59, HBA 8, HBD 3, PSA 151.92, QED 0.25
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)N(C)Cc2ccccc2)ccc1OC(C)C
InChIKey: LQQXFGZYYQHUNT-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 498.63, ALogP 5.81, HBA 6, HBD 2, PSA 89.71, QED 0.29
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)N2CCCC2c2ccccc2)ccc1OC(C)C
InChIKey: ICHSQGVMXMADMI-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 524.67, ALogP 6.52, HBA 6, HBD 2, PSA 89.71, QED 0.26
Compound (SMILES): CCOc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N2CCC[C@@H]2c2cc(NC(=O)OC)ccc2S(=O)(=O)C(C)C)ccc1OC(C)C
InChIKey: GSIPROWHYYPSSO-KAODMTDESA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 703.86, ALogP 6.88, HBA 10, HBD 3, PSA 162.18, QED 0.14
Compound (SMILES): CCOc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2)ccc1OC(C)C
InChIKey: KOLZRJYVOYSZGO-HHHXNRCGSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 484.6, ALogP 5.47, HBA 6, HBD 3, PSA 98.5, QED 0.28
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cccc(c2)OC/C=C/COc2ccc1c(Cl)c2
InChIKey: KBMXMIHYKVQSHP-KROLTMCQSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 387.82, ALogP 3.09, HBA 4, HBD 2, PSA 84.86, QED 0.73
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cccc(c2)OCCCCOc2ccc1c(Cl)c2
InChIKey: NHZAXNNFKILNCX-SFHVURJKSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 389.84, ALogP 3.32, HBA 4, HBD 2, PSA 84.86, QED 0.78
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cccc(c2)OC/C=C/COc2ccc(Cl)c1c2
InChIKey: PRQVABJPYZFCOM-KROLTMCQSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 387.82, ALogP 3.09, HBA 4, HBD 2, PSA 84.86, QED 0.73
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cccc(c2)OCCCCOc2ccc(Cl)c1c2
InChIKey: KXYKFCPLPVZYME-SFHVURJKSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 389.84, ALogP 3.32, HBA 4, HBD 2, PSA 84.86, QED 0.78
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cccc(c2)OC/C=C/COc2cccc(Cl)c21
InChIKey: NSAHPDSQIRNDGO-PYKQWIPUSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 387.82, ALogP 3.09, HBA 4, HBD 2, PSA 84.86, QED 0.73
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cccc(c2)OCCCCOc2cccc(Cl)c21
InChIKey: NLUDZQOAPUIKSG-INIZCTEOSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 389.84, ALogP 3.32, HBA 4, HBD 2, PSA 84.86, QED 0.78
Compound (SMILES): O=C1NC(C(=O)O)Cc2ccccc2OCCCCOc2ccc(Cl)c1c2
InChIKey: PDACXFQBPUKEST-UHFFFAOYSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 389.84, ALogP 3.32, HBA 4, HBD 2, PSA 84.86, QED 0.78
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2ccc(cc2)OC/C=C/COc2cccc(Cl)c21
InChIKey: BAWJRRUGVCVUHL-PYKQWIPUSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 387.82, ALogP 3.09, HBA 4, HBD 2, PSA 84.86, QED 0.73
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2ccc(cc2)OCCCCOc2cccc(Cl)c21
InChIKey: QJFRIWWRGGAVHB-INIZCTEOSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 389.84, ALogP 3.32, HBA 4, HBD 2, PSA 84.86, QED 0.78
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2ccc(cc2)OC/C=C/COc2ccc(Cl)c1c2
InChIKey: CLQFGFMZICVAGP-KROLTMCQSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 387.82, ALogP 3.09, HBA 4, HBD 2, PSA 84.86, QED 0.73
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2ccc(cc2)OCCCCOc2ccc(Cl)c1c2
InChIKey: MVOPMYAHCQTVSN-SFHVURJKSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 389.84, ALogP 3.32, HBA 4, HBD 2, PSA 84.86, QED 0.78
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cccc(c2)OCCCCOc2cccc1c2
InChIKey: QBYRJXAAARBVOB-SFHVURJKSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.39, ALogP 2.66, HBA 4, HBD 2, PSA 84.86, QED 0.82
Compound (SMILES): Cc1ccc2cc1C(=O)N[C@H](C(=O)O)Cc1cccc(c1)OCCCCO2
InChIKey: CTVYHQCWCNHILX-IBGZPJMESA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 369.42, ALogP 2.97, HBA 4, HBD 2, PSA 84.86, QED 0.81
Compound (SMILES): Cc1ccc2cc1C(=O)N[C@H](C(=O)O)Cc1cccc(c1)OC/C=C/CO2
InChIKey: YTERIDFBKZENLC-PHXNAMCJSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 367.4, ALogP 2.75, HBA 4, HBD 2, PSA 84.86, QED 0.76
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cccc(c2)OC/C=C/COc2ccc1c(F)c2
InChIKey: CLCYYBNLZMBPBL-KROLTMCQSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 371.36, ALogP 2.58, HBA 4, HBD 2, PSA 84.86, QED 0.75
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cccc(c2)OCCCCOc2ccc1c(F)c2
InChIKey: DTOUJXKXZBWHJK-SFHVURJKSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 373.38, ALogP 2.8, HBA 4, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cccc(c2)OC/C=C/COc2cccc(F)c21
InChIKey: ZTHWPJIQTINHPT-PYKQWIPUSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 371.36, ALogP 2.58, HBA 4, HBD 2, PSA 84.86, QED 0.75
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cccc(c2)OCCCCOc2cccc(F)c21
InChIKey: DJFMCLBEHCXHRR-INIZCTEOSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.38, ALogP 2.8, HBA 4, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): COc1cccc2c1C(=O)N[C@H](C(=O)O)Cc1cccc(c1)OCCCCO2
InChIKey: ULDSWDVLXWPZAV-INIZCTEOSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 385.42, ALogP 2.67, HBA 5, HBD 2, PSA 94.09, QED 0.83
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cccc(c2)OC/C=C/COc2ccc([N+](=O)[O-])c1c2
InChIKey: GSBDJNSXYKUYNP-IMLGJKEDSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 398.37, ALogP 2.35, HBA 6, HBD 2, PSA 128, QED 0.45
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cccc(c2)OC/C=C/COc2cc(C(F)(F)F)c1cn2
InChIKey: QPXAVWXAYAYZMU-PYKQWIPUSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 422.36, ALogP 2.85, HBA 5, HBD 2, PSA 97.75, QED 0.69
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cccc(n2)NC/C=C/COc2ccc(Cl)c1c2
InChIKey: NNZXXIHLUGBLFO-PYKQWIPUSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.82, ALogP 2.52, HBA 5, HBD 3, PSA 100.55, QED 0.65
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cccc(n2)NCCCCOc2ccc(Cl)c1c2
InChIKey: AUHZUFIZSJRDEH-INIZCTEOSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.84, ALogP 2.75, HBA 5, HBD 3, PSA 100.55, QED 0.69
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2ccc(nc2)OC/C=C/COc2ccc(Cl)c1c2
InChIKey: FWOZSFGPVXYBNW-PYKQWIPUSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 388.81, ALogP 2.49, HBA 5, HBD 2, PSA 97.75, QED 0.73
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2ccc(nc2)OCCCCOc2ccc(Cl)c1c2
InChIKey: DPBYUKDFQVKXHU-INIZCTEOSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 390.82, ALogP 2.71, HBA 5, HBD 2, PSA 97.75, QED 0.78
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cn(c3ccccc23)C/C=C/COc2ccc(Cl)c1c2
InChIKey: FXUVHANSMHURSV-RTLBZRNLSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 410.86, ALogP 3.67, HBA 4, HBD 2, PSA 80.56, QED 0.6
Compound (SMILES): O=C1N[C@H](C(=O)O)Cn2cc(nn2)C/C=C/COc2ccc(Cl)c1c2
InChIKey: PIRIIWBJGLBSQS-YUKKFKLSSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 362.77, ALogP 1.31, HBA 6, HBD 2, PSA 106.34, QED 0.74
Compound (SMILES): O=C1N[C@H](C(=O)O)Cn2cc(nn2)CCCCOc2ccc(Cl)c1c2
InChIKey: BZQOVKWCZOREGY-AWEZNQCLSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 1297 nM (pChEMBL 5.889999866485596)
Descriptors: MW 364.79, ALogP 1.53, HBA 6, HBD 2, PSA 106.34, QED 0.79
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cn(nn2)C/C=C/COc2ccc(Cl)c1c2
InChIKey: FCYAEWBZIOBHAX-YUKKFKLSSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 362.77, ALogP 1.31, HBA 6, HBD 2, PSA 106.34, QED 0.74
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cn(nn2)CCCCOc2ccc(Cl)c1c2
InChIKey: DVUDJTXPOUYIBT-AWEZNQCLSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 364.79, ALogP 1.53, HBA 6, HBD 2, PSA 106.34, QED 0.79
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cn(cn2)CCCCOc2ccc(Cl)c1c2
InChIKey: CNVZYIOAIFJZCD-HNNXBMFYSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 363.8, ALogP 2.13, HBA 5, HBD 2, PSA 93.45, QED 0.81
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cn(cn2)C/C=C/COc2ccc1c(Cl)c2
InChIKey: MXVNNRPZXJVWDK-YLSAJCSVSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 361.79, ALogP 1.91, HBA 5, HBD 2, PSA 93.45, QED 0.76
Compound (SMILES): O=C1N[C@@H](C(=O)O)Cc2cn(cn2)C/C=C/COc2ccc(Cl)c1c2
InChIKey: XXVHVXVVXGOJQZ-BGTMTDRBSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 909 nM (pChEMBL 6.039999961853027)
Descriptors: MW 361.79, ALogP 1.91, HBA 5, HBD 2, PSA 93.45, QED 0.76
Compound (SMILES): O=C1N[C@@H](C(=O)O)Cc2cn(cn2)CCCCOc2ccc(Cl)c1c2
InChIKey: CNVZYIOAIFJZCD-OAHLLOKOSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 363.8, ALogP 2.13, HBA 5, HBD 2, PSA 93.45, QED 0.81
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cn(cn2)C/C=C/COc2ccc(Cl)c1c2Cl
InChIKey: TUEFPOMKBBGSEI-ISUDXETCSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 396.23, ALogP 2.56, HBA 5, HBD 2, PSA 93.45, QED 0.72
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cn(cn2)C/C=C/COc2ccc(Cl)c1n2
InChIKey: CRKRBHBMNNGEOT-ISUDXETCSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 362.77, ALogP 1.31, HBA 6, HBD 2, PSA 106.34, QED 0.74
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2ncn(c2Cl)C/C=C/COc2ccc(Cl)c1c2
InChIKey: QUDCZXQWFLQTLO-YUKKFKLSSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 396.23, ALogP 2.56, HBA 5, HBD 2, PSA 93.45, QED 0.72
Compound (SMILES): O=C1NC(C(=O)O)CCc2cn(cn2)C/C=C/COc2ccc(Cl)c1c2
InChIKey: ZFSWEKWDTCABOA-OWOJBTEDSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 375.81, ALogP 2.3, HBA 5, HBD 2, PSA 93.45, QED 0.75
Compound (SMILES): O=C1NC(C(=O)O)CCc2cn(cn2)CCCCOc2ccc(Cl)c1c2
InChIKey: NVXMKRZEAIXPMU-UHFFFAOYSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 377.83, ALogP 2.52, HBA 5, HBD 2, PSA 93.45, QED 0.8
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cn(cn2)CC/C=C/COc2ccc(Cl)c1c2
InChIKey: GXWGJFIDBBUABQ-VQRJYJFOSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 375.81, ALogP 2.3, HBA 5, HBD 2, PSA 93.45, QED 0.75
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cn(cn2)CCCCCOc2ccc(Cl)c1c2
InChIKey: VOZWZDMFSQVZQP-INIZCTEOSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 377.83, ALogP 2.52, HBA 5, HBD 2, PSA 93.45, QED 0.8
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2cn(cn2)C/C=C/Cc2ccc(Cl)c1c2
InChIKey: CRJZTXVLJWNQDW-YLSAJCSVSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 345.79, ALogP 2.07, HBA 4, HBD 2, PSA 84.22, QED 0.77
Compound (SMILES): Cn1cncc1C(C)(O)[C@@]12C[C@@H]1c1cccnc1[C@@H](N1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(Cl)cc12
InChIKey: JINSQACWIAVMPU-LRDBEBDHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 550.1, ALogP 4.76, HBA 7, HBD 1, PSA 83.72, QED 0.51
Compound (SMILES): Cn1cncc1C(C)(O)[C@]12C[C@H]1c1cccnc1[C@@H](N1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(Cl)cc12
InChIKey: JINSQACWIAVMPU-ITAHOCTGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 > 18 nM (pChEMBL 7.744999885559082)
Descriptors: MW 550.1, ALogP 4.76, HBA 7, HBD 1, PSA 83.72, QED 0.51
Compound (SMILES): Cn1cncc1C(=O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIKey: WKBXBIQWDYKVIC-VWLOTQADSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 > 18 nM (pChEMBL 7.744999885559082)
Descriptors: MW 520.03, ALogP 4.85, HBA 7, HBD 0, PSA 80.56, QED 0.46
Compound (SMILES): Cn1cncc1C(C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIKey: BAHABGBETCGAQD-QUWDGAPNSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 536.08, ALogP 4.87, HBA 7, HBD 1, PSA 83.72, QED 0.51
Compound (SMILES): CCC(O)(C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C
InChIKey: SWVWFVRGBYSYCX-CEBUJLNPSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 550.1, ALogP 5.26, HBA 7, HBD 1, PSA 83.72, QED 0.48
Compound (SMILES): Cn1cncc1[C@@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21
InChIKey: DJZAMXRHXDPZOJ-CDZUIXILSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 580.09, ALogP 5.04, HBA 7, HBD 2, PSA 110.31, QED 0.35
Compound (SMILES): Cn1cncc1[C@@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(N)=O)CC2)c2ccc(Cl)cc21
InChIKey: HQRMLYBYQCBWRT-ZCYQVOJMSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 478.98, ALogP 3.02, HBA 6, HBD 2, PSA 100.51, QED 0.6
Compound (SMILES): Cn1cncc1[C@@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC3CCCCC3)CC2)c2ccc(Cl)cc21
InChIKey: HGGZKXBVGGKUJC-SMCANUKXSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 561.13, ALogP 4.98, HBA 6, HBD 2, PSA 86.52, QED 0.47
Compound (SMILES): Cn1cncc1[C@@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIKey: VRUOPFISMXRWIS-WNJJXGMVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 535.09, ALogP 4.45, HBA 6, HBD 2, PSA 86.52, QED 0.52
Compound (SMILES): CC(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C([C@](C)(O)c3cncn3C)=Cc3cccnc32)CC1
InChIKey: YYDYJITZGLMMFM-XCZPVHLTSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 522.05, ALogP 4.48, HBA 7, HBD 1, PSA 83.72, QED 0.54
Compound (SMILES): Cn1cncc1[C@@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3CCCCC3)CC2)c2ccc(Cl)cc21
InChIKey: WBCIUSMPAYCADE-SMCANUKXSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 562.11, ALogP 5.41, HBA 7, HBD 1, PSA 83.72, QED 0.46
Compound (SMILES): Cn1cncc1[C@@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3(C)CCCCC3)CC2)c2ccc(Cl)cc21
InChIKey: TWXSHNQCPSUCSH-NYDCQLBNSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 576.14, ALogP 5.8, HBA 7, HBD 1, PSA 83.72, QED 0.42
Compound (SMILES): Cn1cncc1[C@@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3CCCC3)CC2)c2ccc(Cl)cc21
InChIKey: TYNOFQUWLFNSFL-JDXGNMNLSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 548.09, ALogP 5.02, HBA 7, HBD 1, PSA 83.72, QED 0.49
Compound (SMILES): Cn1cncc1[C@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIKey: BAHABGBETCGAQD-LITSAYRRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 536.08, ALogP 4.87, HBA 7, HBD 1, PSA 83.72, QED 0.51
Compound (SMILES): Cn1cncc1[C@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21
InChIKey: DJZAMXRHXDPZOJ-XDFJSJKPSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 580.09, ALogP 5.04, HBA 7, HBD 2, PSA 110.31, QED 0.35
Compound (SMILES): Cn1cncc1[C@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(N)=O)CC2)c2ccc(Cl)cc21
InChIKey: HQRMLYBYQCBWRT-UKILVPOCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 478.98, ALogP 3.02, HBA 6, HBD 2, PSA 100.51, QED 0.6
Compound (SMILES): Cn1cncc1[C@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC3CCCCC3)CC2)c2ccc(Cl)cc21
InChIKey: HGGZKXBVGGKUJC-IGYGKHONSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 561.13, ALogP 4.98, HBA 6, HBD 2, PSA 86.52, QED 0.47
Compound (SMILES): Cn1cncc1[C@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIKey: VRUOPFISMXRWIS-LITSAYRRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 535.09, ALogP 4.45, HBA 6, HBD 2, PSA 86.52, QED 0.52
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C(=O)C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)C2)cc1
InChIKey: CAACSNUDGOKSHH-CPJSRVTESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human alpha4beta1 integrin expressed in human Jurkat cells assessed as inhibition of cell adhesion to VCAM-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 640.52, ALogP 4.68, HBA 5, HBD 5, PSA 156.94, QED 0.22
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C(=O)[C@H](CC(=O)O)NC(=O)c3c(Cl)cccc3Cl)C2)cc1
InChIKey: VGFHYHXWGFFJRM-CPJSRVTESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human alpha4beta1 integrin expressed in human Jurkat cells assessed as inhibition of cell adhesion to VCAM-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 640.52, ALogP 4.68, HBA 5, HBD 5, PSA 156.94, QED 0.22
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C(=O)C[C@H](NC(=O)Cc3ccccc3)C(=O)O)C2)cc1
InChIKey: BRGYYPBOMLRWHG-IGKIAQTJSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human alphavbeta3 integrin expressed in human SK-MEL-24 cells assessed as inhibition of cell adhesion to vitronectin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 585.66, ALogP 3.31, HBA 5, HBD 5, PSA 156.94, QED 0.23
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C(=O)[C@H](CC(=O)O)NC(=O)Cc3ccccc3)C2)cc1
InChIKey: HAQDQKGZJSHMBY-IGKIAQTJSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human alphavbeta3 integrin expressed in human SK-MEL-24 cells assessed as inhibition of cell adhesion to vitronectin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 585.66, ALogP 3.31, HBA 5, HBD 5, PSA 156.94, QED 0.23
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)OCc3ccccc3)C2)cc1
InChIKey: USLFDYQLABGSQH-IGKIAQTJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human alpha4beta1 integrin expressed in human Jurkat cells assessed as inhibition of cell adhesion to VCAM-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 586.65, ALogP 3.73, HBA 6, HBD 4, PSA 154.14, QED 0.25
Compound (SMILES): CC(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C([C@@](C)(O)c3cncn3C)=Cc3cccnc32)CC1
InChIKey: YYDYJITZGLMMFM-XTEPFMGCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 522.05, ALogP 4.48, HBA 7, HBD 1, PSA 83.72, QED 0.54
Compound (SMILES): Cn1cncc1[C@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3CCCCC3)CC2)c2ccc(Cl)cc21
InChIKey: WBCIUSMPAYCADE-IGYGKHONSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 562.11, ALogP 5.41, HBA 7, HBD 1, PSA 83.72, QED 0.46
Compound (SMILES): Cn1cncc1[C@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3CCCC3)CC2)c2ccc(Cl)cc21
InChIKey: TYNOFQUWLFNSFL-MFMCTBQISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 548.09, ALogP 5.02, HBA 7, HBD 1, PSA 83.72, QED 0.49
Compound (SMILES): Cn1cncc1C(=O)[C@@]12C[C@@H]1c1cccnc1[C@@H](N1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(Cl)cc12
InChIKey: HUDSUDXSXHERGK-NUJSINJASA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 534.06, ALogP 4.73, HBA 7, HBD 0, PSA 80.56, QED 0.45
Compound (SMILES): Cn1cncc1C(=O)[C@]12C[C@H]1c1cccnc1[C@@H](N1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(Cl)cc12
InChIKey: HUDSUDXSXHERGK-HTLVZCCDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 534.06, ALogP 4.73, HBA 7, HBD 0, PSA 80.56, QED 0.45
Compound (SMILES): COc1ccc(-c2cc3nc4ccc(Br)cc4n3cn2)cc1
InChIKey: LXFDDRLDJDMVTP-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM/ALK (unknown origin) transfected in mouse BAF3 cells assessed as cell growth inhibition after 72 hrs by [3H]-thymidine incorporation assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 354.21, ALogP 4.32, HBA 4, HBD 0, PSA 39.42, QED 0.54
Compound (SMILES): O=C(Nc1cc(CN[C@H]2Cc3ccc(Cl)cc3C2)[nH]n1)Nc1cccc2c1C1CCCN1C2=O
InChIKey: CGHADMRBCNGDHX-PBVYKCSPSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinE (unknown origin)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 476.97, ALogP 4.25, HBA 4, HBD 4, PSA 102.15, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: VADOZMZXXRBXNY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4[nH]3)cc2)cc1
InChIKey: SEDLGOVEDWWLEJ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 532.65, ALogP 5.45, HBA 5, HBD 3, PSA 121.02, QED 0.26
Compound (SMILES): O=C(O)c1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc(-c6ccc(C(=O)O)cc6)[nH]c5-c5ccccc5)cc4)cc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: GXRUWXQJEVKSSC-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 678.75, ALogP 10.2, HBA 4, HBD 4, PSA 131.96, QED 0.12
Compound (SMILES): O=C1NC(=S)N(Cc2ccco2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: RJRLRMRXQKDNQH-YBEGLDIGSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 423.41, ALogP 3.27, HBA 7, HBD 1, PSA 118.83, QED 0.22
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1c1ccc(O)cc1
InChIKey: YZVUEWHNJVXMMY-ZSOIEALJSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 345.4, ALogP 3.21, HBA 6, HBD 3, PSA 81, QED 0.44
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: AFQFTGMILSTZMM-IZZDOVSWSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 362.34, ALogP 4.34, HBA 5, HBD 1, PSA 102.45, QED 0.3
Compound (SMILES): O=C(O)c1cccc2c1NC(c1ccc(O)c([N+](=O)[O-])c1)C1CC=CC21
InChIKey: GQCJWYDFODGKMZ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 352.35, ALogP 3.83, HBA 5, HBD 3, PSA 112.7, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(O)c(O)c1
InChIKey: CUEWOYAEVHHUTJ-XVNBXDOJSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 285.25, ALogP 2.9, HBA 5, HBD 2, PSA 100.67, QED 0.3
Compound (SMILES): O=C(O)c1cccc2c1NC(c1cccc(Br)c1)C1CC=CC21
InChIKey: VXYQVSHWFNVJAE-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 370.25, ALogP 4.97, HBA 2, HBD 2, PSA 49.33, QED 0.73
Compound (SMILES): O=C(O)C1Nc2ccc(Cl)cc2C2C=CCC12
InChIKey: XQVYWCCDLAHPNJ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 249.7, ALogP 2.88, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): Nc1ccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)cc1
InChIKey: JOZNTJPBSFTJGV-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 299.36, ALogP 3.55, HBA 6, HBD 4, PSA 91.4, QED 0.44
Compound (SMILES): CN(C)c1ccc(/C=C2/C(=O)NC(=S)N(Cc3ccco3)C2=O)cc1
InChIKey: VWZFRPBEGQPUFS-GDNBJRDFSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 355.42, ALogP 2.17, HBA 5, HBD 1, PSA 65.79, QED 0.52
Compound (SMILES): Cc1ccc(/C=C2/SC(=S)N(c3ccc(C(=O)O)c(O)c3)C2=O)o1
InChIKey: XGFCWODMRSKYBM-NTUHNPAUSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 361.4, ALogP 3.4, HBA 6, HBD 2, PSA 90.98, QED 0.64
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ccncc2)c(O)c2ccccc21
InChIKey: CBGWCLUHHSTLLQ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 295.3, ALogP 1.89, HBA 5, HBD 2, PSA 84.22, QED 0.76