lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@H](CSC)NC(=O)c1cc(CNC[C@@H](N)CS)ccc1-c1ccccc1
InChIKey: DWTFHVQGFAMPIJ-XLIONFOSSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Activity against human Farnesyltransferase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 447.63, ALogP 2.33, HBA 7, HBD 4, PSA 93.45, QED 0.31
Compound (SMILES): CSC[C@H](NC(=O)c1cc(CNC[C@@H](N)CS)ccc1-c1ccccc1)C(=O)O
InChIKey: DJVTZQIKKLGURV-APWZRJJASA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Activity against human Farnesyltransferase
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 433.6, ALogP 2.25, HBA 6, HBD 5, PSA 104.45, QED 0.35
Compound (SMILES): CSC[C@H](NC(=O)c1cccc(CNC(=O)[C@@H](N)CS)c1)C(=O)O
InChIKey: JZIGXZZPWWRUQY-RYUDHWBXSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Activity against Ras Farnesyltransferase from human colon carcinoma
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 371.48, ALogP 0.11, HBA 6, HBD 5, PSA 121.52, QED 0.39
Compound (SMILES): CCCCCCCC/C=C\CCCCCC/C(C(=O)O)=C(\C)C(=O)O
InChIKey: VTTDLGQEAGEBOQ-PLWCYHAZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Activity against human Farnesyltransferase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 352.52, ALogP 6.12, HBA 2, HBD 2, PSA 74.6, QED 0.2
Compound (SMILES): COC(=O)C(CCSC)NC(=O)CN1C(=O)[C@H](N(C)C(=O)[C@H](N)CS)NC(c2ccccc2)c2ccccc21
InChIKey: UCPBEFVDPWTBKC-VAUYKUKKSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Activity against rat Farnesyltransferase
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 573.74, ALogP 1.16, HBA 9, HBD 4, PSA 134.07, QED 0.23
Compound (SMILES): CSCCC(NC(=O)CN1C(=O)[C@H](N(C)C(=O)[C@H](N)CS)NC(c2ccccc2)c2ccccc21)C(=O)O
InChIKey: KLVDPNOXBOQBQN-PJQBULFCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Activity against rat Farnesyltransferase
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 559.71, ALogP 1.08, HBA 8, HBD 5, PSA 145.07, QED 0.26
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC[C@@H](N)CS)C(C)(C)C
InChIKey: VSJRZQRFGNBQRA-IVAOSVALSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Activity against rat Farnesyltransferase
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 524.75, ALogP 1.61, HBA 8, HBD 4, PSA 113.76, QED 0.26
Compound (SMILES): CCC/C=C\c1ccccc1/C=C/C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N(C)C(Cc1ccc(OC)c(O)c1Cl)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)OC[C@@H]1NC(=O)CNC1=O
InChIKey: FAVCPKLIWNVVMG-ARXMJHECSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Activity against human Farnesyltransferase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 908.45, ALogP 4.61, HBA 10, HBD 5, PSA 203.91, QED 0.06
Compound (SMILES): CCC(CC(C)C(=O)O)C(=O)CC/C1=C/C(C)C/C(C)=C/C(C)C(O)C(C)CCC(CCCC/C=C/C(C)CCC(C)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(C(=O)O)CC(=O)OC1
InChIKey: ZJCPEIGQYKMZFE-PXQKRTIOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Activity against human Farnesyltransferase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 949.18, ALogP 8.76, HBA 12, HBD 5, PSA 265.4, QED 0.03
Compound (SMILES): CCC(C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC)NC[C@@H](N)CS
InChIKey: XDPAYLCHZOZGMW-DOKCZXGGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Activity against bovine Farnesyltransferase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 531.74, ALogP 0.97, HBA 9, HBD 4, PSA 136.82, QED 0.17
Compound (SMILES): CCC(C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)NC[C@@H](N)CS
InChIKey: SIEXHGZWGJLLAC-QQFYDIPVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Activity against bovine Farnesyltransferase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 517.71, ALogP 0.88, HBA 8, HBD 5, PSA 147.82, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCC/C(C(=O)O)=C(\C)C(=O)O
InChIKey: ULSDRNDLXFVDED-MSUUIHNZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Activity against human Farnesyltransferase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 326.48, ALogP 5.56, HBA 2, HBD 2, PSA 74.6, QED 0.3
Compound (SMILES): CC(C)(C)[C@H](NC[C@@H](N)CS)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: SWMJHZDPPZYMMV-DOADOZAASA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Activity against rat Farnesyltransferase
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 507.66, ALogP 0.04, HBA 7, HBD 6, PSA 167.85, QED 0.23
Compound (SMILES): c1ccc(CC2CCN(CCOc3ccccc3)CC2)cc1
InChIKey: HRBKFQYSVXXYDE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: In vitro inhibitory concentration against NMDA responses at cloned NR1A/2A receptors expressed in Xenopus oocytes 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.43, ALogP 4.02, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Cc1ccc(CC2CCN(CCOc3ccc(O)cc3)CC2)cc1
InChIKey: DVCPCUJMFMTNPA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: In vitro inhibitory concentration against NMDA responses at cloned NR1A/2A receptors expressed in Xenopus oocytes 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.45, ALogP 4.03, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Oc1ccc(OCCN2CCC(Cc3ccc(F)cc3)CC2)cc1
InChIKey: HVAIXAGEXCAFHX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: In vitro inhibitory concentration against NMDA responses at cloned NR1A/2A receptors expressed in Xenopus oocytes 
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 329.42, ALogP 3.86, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Oc1ccc(OCCN2CCC(c3ccccc3)CC2)cc1
InChIKey: JRNIKKDZNLWUQY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: In vitro inhibitory concentration against NMDA responses at NR1A/2B receptors expressed in Xenopus oocytes
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 297.4, ALogP 3.65, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N2CCCCC2C(=O)O)cc1
InChIKey: ACRWEQCNUODMFN-UXMRNZNESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VCAM-1 binding to integrin alpha4-beta1 of Jurkat cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 508.62, ALogP 4.18, HBA 4, HBD 4, PSA 127.84, QED 0.4
Compound (SMILES): CCc1ccc(C2CCCN2C)cn1
InChIKey: WQDQDLHATTVJSW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H](-)-nicotine binding to rat brain (minus cerebellum) Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 190.29, ALogP 2.41, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CCCc1ccc(C2CCCN2C)cn1
InChIKey: PRZWMEZZLSVZHL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H](-)-nicotine binding to rat brain (minus cerebellum) Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 204.32, ALogP 2.8, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N2CCCCC2CC(=O)O)cc1
InChIKey: DUAUEUMSYJRBSN-YNMFNDETSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VCAM-1 binding to integrin alpha4-beta1 of Jurkat cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 522.65, ALogP 4.57, HBA 4, HBD 4, PSA 127.84, QED 0.36
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N2CCCC(CC(=O)O)C2)cc1
InChIKey: DPSVRFVGNOQNNE-TUXUZCGSSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VCAM-1 binding to integrin alpha4-beta1 of Jurkat cells
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 522.65, ALogP 4.43, HBA 4, HBD 4, PSA 127.84, QED 0.37
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N2CCC(C(=O)O)CC2)cc1
InChIKey: CZIOOKWWYFKPEF-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VCAM-1 binding to integrin alpha4-beta1 of Jurkat cells
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 508.62, ALogP 4.04, HBA 4, HBD 4, PSA 127.84, QED 0.41
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: LMBPTRXCFXWLRW-ZYIGOEBISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat brain farnesyltransferase in 30 mM potassium phosphate buffer
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 976.1, ALogP 4.45, HBA 10, HBD 8, PSA 260.75, QED 0.04
Compound (SMILES): COCC[C@@H]1CN(C(=O)c2cccc3ccccc23)CCN1C[C@H](N)CS
InChIKey: GKTZPBPAMFCBNI-ZWKOTPCHSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Activity against Geranylgeranyl transferase type I
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.55, ALogP 2.26, HBA 5, HBD 2, PSA 58.8, QED 0.72
Compound (SMILES): CSC[C@H](NC(=O)c1cc(CNC[C@@H](N)CS)ccc1-c1ccccc1)C(=O)O
InChIKey: DJVTZQIKKLGURV-APWZRJJASA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Activity against Geranylgeranyl transferase type I
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 433.6, ALogP 2.25, HBA 6, HBD 5, PSA 104.45, QED 0.35
Compound (SMILES): CSC[C@H](NC(=O)c1cccc(CNC(=O)[C@@H](N)CS)c1)C(=O)O
InChIKey: JZIGXZZPWWRUQY-RYUDHWBXSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Activity against Ras Farnesyltransferase from Burkett's lymphoma.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 371.48, ALogP 0.11, HBA 6, HBD 5, PSA 121.52, QED 0.39
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC[C@@H](N)CS)C(C)(C)C
InChIKey: VSJRZQRFGNBQRA-IVAOSVALSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Activity against Geranylgeranyl transferase type I
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 524.75, ALogP 1.61, HBA 8, HBD 4, PSA 113.76, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCC/C(C(=O)O)=C(\C)C(=O)O
InChIKey: ULSDRNDLXFVDED-MSUUIHNZSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of geranylgeranyl-protein transferase type-I
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 326.48, ALogP 5.56, HBA 2, HBD 2, PSA 74.6, QED 0.3
Compound (SMILES): CC(C)(C)[C@H](NC[C@@H](N)CS)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: SWMJHZDPPZYMMV-DOADOZAASA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Activity against Geranylgeranyl transferase type I
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 507.66, ALogP 0.04, HBA 7, HBD 6, PSA 167.85, QED 0.23
Compound (SMILES): c1ccc(CC2CCN(CCOc3ccccc3)CC2)cc1
InChIKey: HRBKFQYSVXXYDE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: In vitro inhibitory concentration against NMDA responses at NR1A/2B receptors expressed in Xenopus oocytes
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 295.43, ALogP 4.02, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Cc1ccc(CC2CCN(CCOc3ccc(O)cc3)CC2)cc1
InChIKey: DVCPCUJMFMTNPA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: In vitro inhibitory concentration against NMDA responses at NR1A/2B receptors expressed in Xenopus oocytes
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 325.45, ALogP 4.03, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Oc1ccc(OCCN2CCC(Cc3ccc(F)cc3)CC2)cc1
InChIKey: HVAIXAGEXCAFHX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: In vitro inhibitory concentration against NMDA responses at NR1A/2B receptors expressed in Xenopus oocytes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 329.42, ALogP 3.86, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Cc1ccc(CC2(O)CCN(CCOc3ccc(O)cc3)CC2)cc1
InChIKey: VKMFDKYCIKEDMR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: In vitro inhibitory concentration against NMDA responses at cloned NR1A/2A receptors expressed in Xenopus oocytes 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.45, ALogP 3.15, HBA 4, HBD 2, PSA 52.93, QED 0.85
Compound (SMILES): Oc1ccc(OCCN2CCC(c3ccccc3)CC2)cc1
InChIKey: JRNIKKDZNLWUQY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: In vitro inhibitory concentration against NMDA responses at NR1A/2C receptors expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.4, ALogP 3.65, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: LMBPTRXCFXWLRW-ZYIGOEBISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat brain farnesyltransferase in 5 mM potassium phosphate and 50 mM HEPES buffer
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 976.1, ALogP 4.45, HBA 10, HBD 8, PSA 260.75, QED 0.04
Compound (SMILES): COCC[C@@H]1CN(C(=O)c2cccc3ccccc23)CCN1C[C@H](N)CS
InChIKey: GKTZPBPAMFCBNI-ZWKOTPCHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of Ras processing
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 387.55, ALogP 2.26, HBA 5, HBD 2, PSA 58.8, QED 0.72
Compound (SMILES): CC(C)C(CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: PMXCMJLOPOFPBT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclinA using histone H1 as substrate incubated for 30 mins in presence of gamma[32P]ATP by phosphoimaging analysis
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 388.9, ALogP 4.23, HBA 7, HBD 3, PSA 87.89, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCC/C(C(=O)O)=C(\C)C(=O)O
InChIKey: ULSDRNDLXFVDED-MSUUIHNZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase by fluorescent-based assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 326.48, ALogP 5.56, HBA 2, HBD 2, PSA 74.6, QED 0.3
Compound (SMILES): c1ccc(CC2CCN(CCOc3ccccc3)CC2)cc1
InChIKey: HRBKFQYSVXXYDE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: In vitro inhibitory concentration against NMDA responses at NR1A/2C receptors expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.43, ALogP 4.02, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Cc1ccc(CC2CCN(CCOc3ccc(O)cc3)CC2)cc1
InChIKey: DVCPCUJMFMTNPA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: In vitro inhibitory concentration against NMDA responses at NR1A/2C receptors expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.45, ALogP 4.03, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Oc1ccc(OCCN2CCC(Cc3ccc(F)cc3)CC2)cc1
InChIKey: HVAIXAGEXCAFHX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: In vitro inhibitory concentration against NMDA responses at NR1A/2C receptors expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.42, ALogP 3.86, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Cc1ccc(CC2(O)CCN(CCOc3ccc(O)cc3)CC2)cc1
InChIKey: VKMFDKYCIKEDMR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: In vitro inhibitory concentration against NMDA responses at NR1A/2B receptors expressed in Xenopus oocytes
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 341.45, ALogP 3.15, HBA 4, HBD 2, PSA 52.93, QED 0.85
Compound (SMILES): CC(C)C(CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: PMXCMJLOPOFPBT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclinA using histone H1 as substrate incubated for 30 mins in presence of gamma[32P]ATP by phosphoimaging analysis
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 388.9, ALogP 4.23, HBA 7, HBD 3, PSA 87.89, QED 0.56
Compound (SMILES): Cn1c(C(F)(F)c2nc3cc(C(=O)NC(CP(=O)(O)O)C(=O)O)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: UYVPXANKULGARL-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 839.49, ALogP -1.03, HBA 11, HBD 12, PSA 380.99, QED 0.06
Compound (SMILES): Cn1c(C(F)(F)c2nc3ccccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: NPAOZMMZEIEAMU-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 644.42, ALogP 0.61, HBA 8, HBD 8, PSA 257.06, QED 0.1
Compound (SMILES): Cn1c(C(F)(F)c2nc3cc(C(=O)NC(CP(=O)(OC(=O)c4ccccc4)OC(=O)c4ccccc4)C(=O)O)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(OC(=O)c3ccccc3)OC(=O)c3ccccc3)C(=O)O)cc21
InChIKey: JQNHZOJNPVHZNF-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1104.86
Compound (SMILES): Cn1c(C(F)(F)c2nc3c(F)cc(F)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: HZUFEHWVBMIVMI-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 529.34, ALogP 2.23, HBA 6, HBD 5, PSA 170.43, QED 0.18
Compound (SMILES): Cn1c(C(F)(F)c2nc3ccccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: JLFYTDJGSBYOSU-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 493.36, ALogP 1.95, HBA 6, HBD 5, PSA 170.43, QED 0.24
Compound (SMILES): Cn1c(C(F)(F)c2nc3cc(F)c(F)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: DHJSFQWAEHBTIR-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 529.34, ALogP 2.23, HBA 6, HBD 5, PSA 170.43, QED 0.18
Compound (SMILES): N=C(N)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC(OCC(=O)O)CC2)cc1
InChIKey: FPKOGTAFKSLZLD-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 468.51, ALogP 1.11, HBA 6, HBD 5, PSA 166.04, QED 0.27
Compound (SMILES): Cn1c(C(F)(F)c2nc3cc(Cl)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: MEFRLZQRBAUTEB-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 527.81, ALogP 2.6, HBA 6, HBD 5, PSA 170.43, QED 0.23
Compound (SMILES): Cn1c(C(F)(F)c2nc3cc(F)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: LHHHQBUTWYAROZ-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 511.35, ALogP 2.09, HBA 6, HBD 5, PSA 170.43, QED 0.23
Compound (SMILES): Cn1c(C(F)(F)c2nc3cc(C(=O)NC(CP(=O)(O)O)C(=O)O)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: KFPIZPYLZVHBQQ-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 688.43, ALogP 0.31, HBA 9, HBD 9, PSA 294.36, QED 0.09
Compound (SMILES): Cn1c(Cc2nc3cc(C(=O)NC(CP(=O)(O)O)C(=O)O)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: QWYPRFOWQNPOKD-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 652.45, ALogP -0.24, HBA 9, HBD 9, PSA 294.36, QED 0.09
Compound (SMILES): COc1ccc2[nH]c(Cc3nc4ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc4n3C)nc2c1
InChIKey: WBKABXYVMIMBTM-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 487.41, ALogP 1.41, HBA 7, HBD 5, PSA 179.66, QED 0.23
Compound (SMILES): Cc1cccc2[nH]c(Cc3nc4ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc4n3C)nc12
InChIKey: RNVXFIHVBGUSFZ-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 471.41, ALogP 1.71, HBA 6, HBD 5, PSA 170.43, QED 0.25
Compound (SMILES): Cn1c(C(F)c2nc3ccccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: CBYKXMCQCUOUOF-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 475.37, ALogP 1.87, HBA 6, HBD 5, PSA 170.43, QED 0.25
Compound (SMILES): Cc1cccc2[nH]c(C(F)(F)c3nc4ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc4n3C)nc12
InChIKey: GTAGQWZRDZYUJC-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 507.39, ALogP 2.26, HBA 6, HBD 5, PSA 170.43, QED 0.24
Compound (SMILES): CN(Cc1nc2ccc[nH]c-2n1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2
InChIKey: VPPZGLXMAAPXBC-INIZCTEOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonistic activity for human vitronectin receptor (alphaV-beta3) from platelets
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 422.45, ALogP 1.41, HBA 6, HBD 3, PSA 131.52, QED 0.57
Compound (SMILES): CN(Cc1nc2ccc[nH]c-2n1)C(=O)c1ccc2c(c1)CN(CCC(C)(C)C)C(=O)[C@H](CC(=O)O)N2
InChIKey: JFGWITIVJGEHEK-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonistic activity for human vitronectin receptor (alphaV-beta3) from platelets
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 492.58, ALogP 3.22, HBA 6, HBD 3, PSA 131.52, QED 0.46
Compound (SMILES): Cc1ccc2[nH]c(CNC(=O)c3ccc4c(c3)CNC(=O)[C@H](CC(=O)O)N4)nc2n1
InChIKey: PMIIVEPMDAQGST-HNNXBMFYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonistic activity for human vitronectin receptor (alphaV-beta3) from platelets
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 408.42, ALogP 1.08, HBA 6, HBD 5, PSA 149.1, QED 0.42
Compound (SMILES): COCCN1Cc2cc(C(=O)NCc3nc4ccc(C)[nH]c-4n3)ccc2N[C@@H](CC(=O)O)C1=O
InChIKey: IDYPZEYXZKTQSN-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonistic activity for human vitronectin receptor (alphaV-beta3) from platelets
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 466.5, ALogP 1.39, HBA 7, HBD 4, PSA 149.54, QED 0.39
Compound (SMILES): Cc1ccc2nc(CNC(=O)c3ccc4c(c3)CN(C)C(=O)[C@H](CC(=O)O)N4)nc-2[nH]1
InChIKey: FWZQYRSTSNFMQB-INIZCTEOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonistic activity for human vitronectin receptor (alphaV-beta3) from platelets
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 422.45, ALogP 1.38, HBA 6, HBD 4, PSA 140.31, QED 0.49
Compound (SMILES): Cc1cc(C)c2nc(CN(C)C(=O)c3ccc4c(c3)CN(C)C(=O)[C@H](CC(=O)O)N4)nc-2[nH]1
InChIKey: NHOGMSUOJBIVKK-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonistic activity for human vitronectin receptor (alphaV-beta3) from platelets
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 450.5, ALogP 2.03, HBA 6, HBD 3, PSA 131.52, QED 0.54
Compound (SMILES): CN(Cc1nc2cc[nH]nc-2n1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2
InChIKey: NUAPZBMBILPAHS-HNNXBMFYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonistic activity for human vitronectin receptor (alphaV-beta3) from platelets
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 423.43, ALogP 0.8, HBA 7, HBD 3, PSA 144.41, QED 0.55
Compound (SMILES): Cn1c(C(F)(F)c2nc3cc(C(=O)NC(CP(=O)(O)O)C(=O)O)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: UYVPXANKULGARL-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 839.49, ALogP -1.03, HBA 11, HBD 12, PSA 380.99, QED 0.06
Compound (SMILES): Cn1c(C(F)(F)c2nc3ccccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: NPAOZMMZEIEAMU-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 644.42, ALogP 0.61, HBA 8, HBD 8, PSA 257.06, QED 0.1
Compound (SMILES): Cn1c(C(F)(F)c2nc3c(F)cc(F)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: HZUFEHWVBMIVMI-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 529.34, ALogP 2.23, HBA 6, HBD 5, PSA 170.43, QED 0.18
Compound (SMILES): Cn1c(C(F)(F)c2nc3ccccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: JLFYTDJGSBYOSU-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 493.36, ALogP 1.95, HBA 6, HBD 5, PSA 170.43, QED 0.24
Compound (SMILES): Cn1c(C(F)(F)c2nc3cc(F)c(F)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: DHJSFQWAEHBTIR-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 529.34, ALogP 2.23, HBA 6, HBD 5, PSA 170.43, QED 0.18
Compound (SMILES): Cn1c(C(F)(F)c2nc3cc(Cl)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: MEFRLZQRBAUTEB-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 527.81, ALogP 2.6, HBA 6, HBD 5, PSA 170.43, QED 0.23
Compound (SMILES): Cn1c(C(F)(F)c2nc3cc(F)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: LHHHQBUTWYAROZ-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 511.35, ALogP 2.09, HBA 6, HBD 5, PSA 170.43, QED 0.23
Compound (SMILES): Cn1c(C(F)(F)c2nc3cc(C(=O)NC(CP(=O)(O)O)C(=O)O)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: KFPIZPYLZVHBQQ-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 688.43, ALogP 0.31, HBA 9, HBD 9, PSA 294.36, QED 0.09
Compound (SMILES): Cn1c(Cc2nc3cc(C(=O)NC(CP(=O)(O)O)C(=O)O)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: QWYPRFOWQNPOKD-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 652.45, ALogP -0.24, HBA 9, HBD 9, PSA 294.36, QED 0.09
Compound (SMILES): Cn1c(C(F)c2nc3ccccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: CBYKXMCQCUOUOF-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 475.37, ALogP 1.87, HBA 6, HBD 5, PSA 170.43, QED 0.25
Compound (SMILES): Cc1cccc2[nH]c(C(F)(F)c3nc4ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc4n3C)nc12
InChIKey: GTAGQWZRDZYUJC-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 507.39, ALogP 2.26, HBA 6, HBD 5, PSA 170.43, QED 0.24
Compound (SMILES): CN(Cc1nc2c[nH]cnc-2n1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2
InChIKey: QCHSGQQQEORHIU-AWEZNQCLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonistic activity for human vitronectin receptor (alphaV-beta3) from platelets
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 423.43, ALogP 0.8, HBA 7, HBD 3, PSA 144.41, QED 0.55
Compound (SMILES): Cc1ccc2nc(CN(C)C(=O)c3ccc4c(c3)CN(C)C(=O)[C@H](CC(=O)O)N4)nc-2[nH]1
InChIKey: RWYVJJKDFYFYFO-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonistic activity for human vitronectin receptor (alphaV-beta3) from platelets
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 436.47, ALogP 1.72, HBA 6, HBD 3, PSA 131.52, QED 0.55
Compound (SMILES): Cc1ccc2nc(CN(C)C(=O)c3ccc4c(c3)CNC(=O)[C@H](CC(=O)O)N4)nc-2[nH]1
InChIKey: JZOGWRODMVGPSY-INIZCTEOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonistic activity for human vitronectin receptor (alphaV-beta3) from platelets
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 422.45, ALogP 1.38, HBA 6, HBD 4, PSA 140.31, QED 0.49
Compound (SMILES): Cc1ccc2nc(CN(C)C(=O)c3ccc4c(c3)CN(Cc3ccccc3)C(=O)[C@H](CC(=O)O)N4)nc-2[nH]1
InChIKey: XMPXRHABLSILBF-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonistic activity for human vitronectin receptor (alphaV-beta3) from platelets
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 512.57, ALogP 3.29, HBA 6, HBD 3, PSA 131.52, QED 0.35
Compound (SMILES): COCCN1Cc2cc(C(=O)N(C)Cc3nc4ccc[nH]c-4n3)ccc2N[C@@H](CC(=O)O)C1=O
InChIKey: STLNBQRXIPETRC-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonistic activity for human vitronectin receptor (alphaV-beta3) from platelets
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 466.5, ALogP 1.43, HBA 7, HBD 3, PSA 140.75, QED 0.45
Compound (SMILES): CC(C)N1Cc2cc(C(=O)N(C)Cc3nc4ccc[nH]c-4n3)ccc2N[C@@H](CC(=O)O)C1=O
InChIKey: DOPHFAZXVAQXOW-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonistic activity for human vitronectin receptor (alphaV-beta3) from platelets
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 450.5, ALogP 2.19, HBA 6, HBD 3, PSA 131.52, QED 0.52
Compound (SMILES): CN1Cc2cc(C(=O)NCc3ncc[nH]3)ccc2N[C@@H](CC(=O)O)C1=O
InChIKey: LCZBUTQADYURRB-ZDUSSCGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for alphaIIb-beta3 receptor
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 357.37, ALogP 0.57, HBA 5, HBD 4, PSA 127.42, QED 0.62
Compound (SMILES): CN(Cc1nc2ccccc2o1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2
InChIKey: QXVSLFLEZIBLOO-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for alphaIIb-beta3 receptor
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 422.44, ALogP 2.33, HBA 6, HBD 2, PSA 115.98, QED 0.65
Compound (SMILES): CN(Cc1nc2ccccc2s1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2
InChIKey: GMUHKTPTGLHTHJ-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for alphaIIb-beta3 receptor
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 438.51, ALogP 2.8, HBA 6, HBD 2, PSA 102.84, QED 0.64
Compound (SMILES): CN1Cc2cc(C(=O)NCc3cc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)O)C1=O
InChIKey: GUDXBHTXBBCHBF-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for alphaIIb-beta3 receptor
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.44, ALogP 2.33, HBA 4, HBD 4, PSA 114.53, QED 0.52
Compound (SMILES): CN(Cc1nc2c([nH]1)CCCC2)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2
InChIKey: BOGKCCITBZWXSX-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for alphaIIb-beta3 receptor
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 425.49, ALogP 1.79, HBA 5, HBD 3, PSA 118.63, QED 0.67
Compound (SMILES): CN(Cc1nc2ccccc2n1C)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2
InChIKey: BPWSYPSAGVVVNV-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for alphaIIb-beta3 receptor
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 435.48, ALogP 2.07, HBA 6, HBD 2, PSA 107.77, QED 0.64
Compound (SMILES): O=C1COCC2=C1C(c1ccc(F)c(Br)c1)C1=C(O)COCC1=N2
InChIKey: BQIRMAHGFFEOTP-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 394.2, ALogP 2.82, HBA 5, HBD 1, PSA 68.12, QED 0.8
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4ccccc4)CC3)nc12
InChIKey: VFTSEFLBACBUKF-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Binding affinity for 5-HT3 receptor by displacement of [3H]-LY 278584 in rat cerebral cortex membranes
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 444.58, ALogP 2.71, HBA 5, HBD 2, PSA 67.5, QED 0.63
Compound (SMILES): CCCOc1ccccc1N1CCN(Cc2nc3c(C(=O)NC4CN5CCC4CC5)cccc3[nH]2)CC1
InChIKey: BCVLPDNMZNZKHT-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Binding affinity for 5-HT3 receptor by displacement of [3H]-LY 278584 in rat cerebral cortex membranes
Measurement: Ki = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 502.66, ALogP 3.5, HBA 6, HBD 2, PSA 76.73, QED 0.49
Compound (SMILES): CCCCOc1ccccc1N1CCN(Cc2nc3c(C(=O)NC4CN5CCC4CC5)cccc3[nH]2)CC1
InChIKey: KKNDNGKMDFYCPN-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Binding affinity for 5-HT3 receptor by displacement of [3H]-LY 278584 in rat cerebral cortex membranes
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 516.69, ALogP 3.89, HBA 6, HBD 2, PSA 76.73, QED 0.42
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4cccc(Cl)c4)CC3)nc12
InChIKey: WTFRNKCJUFILJI-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Binding affinity for 5-HT3 receptor by displacement of [3H]-LY 278584 in rat cerebral cortex membranes
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 479.03, ALogP 3.36, HBA 5, HBD 2, PSA 67.5, QED 0.59
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4cccc5ccccc45)CC3)nc12
InChIKey: JWBXTIIPMUTQEG-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Binding affinity for 5-HT3 receptor by displacement of [3H]-LY 278584 in rat cerebral cortex membranes
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 494.64, ALogP 3.86, HBA 5, HBD 2, PSA 67.5, QED 0.44
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4cccc5[nH]cnc45)CC3)nc12
InChIKey: ZSLVWSAZAFCDLY-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Binding affinity for 5-HT3 receptor by displacement of [3H]-LY 278584 in rat cerebral cortex membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 484.61, ALogP 2.59, HBA 6, HBD 3, PSA 96.18, QED 0.4
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)nc12
InChIKey: HTLOUDJCVAHFCL-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Binding affinity for 5-HT3 receptor by displacement of [3H]-LY 278584 in rat cerebral cortex membranes
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 512.58, ALogP 3.73, HBA 5, HBD 2, PSA 67.5, QED 0.55
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4ccc5c(c4)OCO5)CC3)nc12
InChIKey: LSTWZJBQPCJQDV-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Binding affinity for 5-HT3 receptor by displacement of [3H]-LY 278584 in rat cerebral cortex membranes
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 488.59, ALogP 2.44, HBA 7, HBD 2, PSA 85.96, QED 0.57
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2nc3c(C(=O)NC4CN5CCC4CC5)cccc3[nH]2)CC1
InChIKey: LOHJOUOXKPJULH-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Binding affinity for 5-HT3 receptor by displacement of [3H]-LY 278584 in rat cerebral cortex membranes
Measurement: Ki = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 488.64, ALogP 3.11, HBA 6, HBD 2, PSA 76.73, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(Cc2nc3c(C(=O)NC4CN5CCC4CC5)cccc3[nH]2)CC1
InChIKey: GYNQDPKLUSCYBD-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Binding affinity for 5-HT3 receptor by displacement of [3H]-LY 278584 in rat cerebral cortex membranes
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 474.61, ALogP 2.72, HBA 6, HBD 2, PSA 76.73, QED 0.57
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2nc3c(C(=O)NC4CN5CCC4CC5)cccc3[nH]2)CC1
InChIKey: OHAHRRHFJYKMIV-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Binding affinity for 5-HT3 receptor by displacement of [3H]-LY 278584 in rat cerebral cortex membranes
Measurement: Ki = 62.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 502.66, ALogP 3.5, HBA 6, HBD 2, PSA 76.73, QED 0.52
Compound (SMILES): CCCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: ZKCLTMKNJCSCFH-QWHMLTOOSA-N
Target: RXR alpha/PPAR gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P37231
Assay: Synergistic activation of BRL-49653 mediated PPAR gamma and retinoid X receptor alpha expressed in CV-1 cell transcriptional activation assay
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 412.61, ALogP 7.45, HBA 2, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): C/C(=C/C=C(F)/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F
InChIKey: VKZJAKMQGKQVKR-UKWPUHOFSA-N
Target: RXR alpha/PPAR gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P37231
Assay: Synergistic activation of BRL-49653 mediated PPAR gamma and retinoid X receptor alpha expressed in CV-1 cell transcriptional activation assay
Measurement: EC50 = 143.4 nM (pChEMBL 6.840000152587891)
Descriptors: MW 438.53, ALogP 7.21, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): C/C(=C/C=C/C(C)=C(\F)C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F
InChIKey: CIDIUAOPKQNEKM-GRAGKPCESA-N
Target: RXR alpha/PPAR gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P37231
Assay: Synergistic activation of BRL-49653 mediated PPAR gamma and retinoid X receptor alpha expressed in CV-1 cell transcriptional activation assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 438.53, ALogP 7.21, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): CCCCOc1c(/C(C)=C\C=C\C(=C\C(=O)O)C(F)(F)F)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: BQLBHCZTEOUMEY-FETGSKBQSA-N
Target: RXR alpha/PPAR gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P37231
Assay: Synergistic activation of BRL-49653 mediated PPAR gamma and retinoid X receptor alpha expressed in CV-1 cell transcriptional activation assay
Measurement: EC50 = 359.4 nM (pChEMBL 6.440000057220459)
Descriptors: MW 466.58, ALogP 7.99, HBA 2, HBD 1, PSA 46.53, QED 0.24
Compound (SMILES): CCOc1c(/C(=C\C=C\C(C)=C\C(=O)O)C(F)(F)F)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: IOTZBRPLBMULMD-KLGKYMQISA-N
Target: RXR alpha/PPAR gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P37231
Assay: Synergistic activation of BRL-49653 mediated PPAR gamma and retinoid X receptor alpha expressed in CV-1 cell transcriptional activation assay
Measurement: EC50 = 167.4 nM (pChEMBL 6.78000020980835)
Descriptors: MW 438.53, ALogP 7.21, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): C/C(=C/C(F)=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F
InChIKey: HHVLEXNKNICHEL-CBDUVFOUSA-N
Target: RXR alpha/PPAR gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P37231
Assay: Synergistic activation of BRL-49653 mediated PPAR gamma and retinoid X receptor alpha expressed in CV-1 cell transcriptional activation assay
Measurement: EC50 = 249.1 nM (pChEMBL 6.599999904632568)
Descriptors: MW 438.53, ALogP 7.21, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccc(C(F)(F)F)cc3[nH]c1c1c2c2cccc3c2n1CCC3
InChIKey: YCJQPXOFHDMQBR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Cyclin E-cyclin-dependent kinase 2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 433.39, ALogP 5.28, HBA 3, HBD 2, PSA 66.89, QED 0.33
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1CCCCC3
InChIKey: UQRXMJGMOCZYJK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Cyclin E-cyclin-dependent kinase 2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 393.45, ALogP 5.04, HBA 3, HBD 2, PSA 66.89, QED 0.36
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1CCCC3
InChIKey: QOACHGCSGQZXAL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Cyclin E-cyclin-dependent kinase 2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.42, ALogP 4.65, HBA 3, HBD 2, PSA 66.89, QED 0.38
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1CC3
InChIKey: WWRRUUZFYZQGIO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Cyclin E-cyclin-dependent kinase 2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 351.37, ALogP 3.87, HBA 3, HBD 2, PSA 66.89, QED 0.42
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1CCC3
InChIKey: ULAFGGWZPQSXLR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Cyclin E-cyclin-dependent kinase 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 365.39, ALogP 4.26, HBA 3, HBD 2, PSA 66.89, QED 0.4
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccc(F)cc3[nH]c1c1c2c2cccc3c2n1CCC3
InChIKey: SNHKPCKKHSDKEH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Cyclin E-cyclin-dependent kinase 2
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 383.38, ALogP 4.4, HBA 3, HBD 2, PSA 66.89, QED 0.39
Compound (SMILES): C1=C(c2cccnn2)C2CC[C@H](CC1)N2
InChIKey: VXTZUYSBQCAVOJ-FTNKSUMCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Binding affinity at rat brain Nicotinic acetylcholine receptor alpha3-beta4
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 201.27, ALogP 1.77, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccc(Cl)cc3[nH]c1c1c2c2cccc3c2n1CCC3
InChIKey: DPYREHVOBHTMGC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Cyclin E-cyclin-dependent kinase 2
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 399.84, ALogP 4.91, HBA 3, HBD 2, PSA 66.89, QED 0.36
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccc(Br)cc3[nH]c1c1c2c2cccc3c2n1CCC3
InChIKey: UGBIILJIMDQRPX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Cyclin E-cyclin-dependent kinase 2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 444.29, ALogP 5.02, HBA 3, HBD 2, PSA 66.89, QED 0.33
Compound (SMILES): C1=C(c2ccccn2)C2CC[C@H](CC1)N2
InChIKey: KAFONDJFZVCZCU-NKUHCKNESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Binding affinity at rat brain Nicotinic acetylcholine receptor alpha3-beta4
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 200.28, ALogP 2.38, HBA 2, HBD 1, PSA 24.92, QED 0.75