lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCOc1ccc(-c2cc(=O)c3c(ccc4ccccc43)o2)cc1
InChIKey: CYHJPHKHAHUWCF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)-mediated demethylation of resorufin methyl ether after 5 mins by spectrofluorimetric analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 326.35, ALogP 4.63, HBA 3, HBD 0, PSA 39.44, QED 0.41
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-QDLOVBKTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): CC(C)CCCC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: UBBSUOQHUJQYIS-HHHXNRCGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human GST-tagged EGFR L834R mutant expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 534.66, ALogP 7.47, HBA 6, HBD 3, PSA 100.28, QED 0.16
Compound (SMILES): CN(C)CCCC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: KPTUKIAZZFDEOC-AREMUKBSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human GST-tagged EGFR L834R mutant expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 535.65, ALogP 5.98, HBA 7, HBD 3, PSA 103.52, QED 0.19
Compound (SMILES): CN(C)CCCCC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: PJEIORHBQLYUQM-HHHXNRCGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human GST-tagged EGFR L834R mutant expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 549.68, ALogP 6.37, HBA 7, HBD 3, PSA 103.52, QED 0.16
Compound (SMILES): CN(C)CCCCCC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: UKGLEIJYSJCQAB-MUUNZHRXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human GST-tagged EGFR L834R mutant expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 563.7, ALogP 6.76, HBA 7, HBD 3, PSA 103.52, QED 0.14
Compound (SMILES): CN(C)CCC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: ASCVQXWPIHGQIB-RUZDIDTESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human GST-tagged EGFR L834R mutant expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 521.62, ALogP 5.59, HBA 7, HBD 3, PSA 103.52, QED 0.22
Compound (SMILES): CC(=O)Nc1ccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)cc1
InChIKey: BMSYYYVQJGFDHW-HSZRJFAPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human GST-tagged EGFR L834R mutant expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 464.53, ALogP 5.66, HBA 6, HBD 3, PSA 100.28, QED 0.29
Compound (SMILES): CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: QTVUEQZXBRDKNW-HSZRJFAPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human GST-tagged EGFR L834R mutant expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 464.53, ALogP 5.66, HBA 6, HBD 3, PSA 100.28, QED 0.29
Compound (SMILES): CN(C)CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: HANZKDSBPBFJQB-XMMPIXPASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human GST-tagged EGFR L834R mutant expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 507.59, ALogP 5.2, HBA 7, HBD 3, PSA 103.52, QED 0.25
Compound (SMILES): Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: ACZLAVUSXSLQRQ-OAQYLSRUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human GST-tagged EGFR L834R mutant expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 422.49, ALogP 5.28, HBA 6, HBD 3, PSA 97.2, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: VBHDQDBZRZFSML-OAQYLSRUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human GST-tagged EGFR L834R mutant expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 452.47, ALogP 5.61, HBA 7, HBD 2, PSA 114.32, QED 0.24
Compound (SMILES): OC[C@@H](Nc1ncnc2oc(-c3ccccc3)c(Cl)c12)c1ccccc1
InChIKey: AGULTCXGHPKMCC-OAHLLOKOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human GST-tagged EGFR L834R mutant expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 365.82, ALogP 4.69, HBA 5, HBD 2, PSA 71.18, QED 0.54
Compound (SMILES): OC[C@@H](Nc1ncnc2oc(-c3ccccc3)c(Br)c12)c1ccccc1
InChIKey: FGIIPPWCFAHPSX-OAHLLOKOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human GST-tagged EGFR L834R mutant expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 410.27, ALogP 4.8, HBA 5, HBD 2, PSA 71.18, QED 0.49
Compound (SMILES): OC[C@@H](Nc1ncnc2oc(-c3ccccc3)c(-c3ccco3)c12)c1ccccc1
InChIKey: SNPLCMYCBIYMEV-GOSISDBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human GST-tagged EGFR L834R mutant expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 397.43, ALogP 5.3, HBA 6, HBD 2, PSA 84.32, QED 0.4
Compound (SMILES): OC[C@@H](Nc1ncnc2oc(-c3ccccc3)c(-c3ccoc3)c12)c1ccccc1
InChIKey: CXAHRFUHLAWAPM-LJQANCHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human GST-tagged EGFR L834R mutant expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 397.43, ALogP 5.3, HBA 6, HBD 2, PSA 84.32, QED 0.4
Compound (SMILES): OC[C@@H](Nc1ncnc2oc(-c3ccccc3)c(-c3ccc4c(c3)OCO4)c12)c1ccccc1
InChIKey: CGGGWVZOXQYNNH-HXUWFJFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human GST-tagged EGFR L834R mutant expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 451.48, ALogP 5.43, HBA 7, HBD 2, PSA 89.64, QED 0.36
Compound (SMILES): COC(=O)[C@@H](Nc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12)c1ccccc1
InChIKey: ONTNXTUNUMDCEQ-QHCPKHFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human GST-tagged EGFR L834R mutant expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 1451 nM (pChEMBL 5.840000152587891)
Descriptors: MW 435.48, ALogP 5.88, HBA 6, HBD 1, PSA 77.25, QED 0.34
Compound (SMILES): CC[C@@H](Nc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12)c1ccccc1
InChIKey: FRCSDAZKXTYDMZ-JOCHJYFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human GST-tagged EGFR L834R mutant expressed in Sf9 cells by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 7.12, HBA 4, HBD 1, PSA 50.95, QED 0.33
Compound (SMILES): CC(C)[S+]([O-])c1ccccc1Nc1nc(Nc2ccc(CN3CCN(C)CC3)cc2)ncc1Cl
InChIKey: AOFYFTAGKYSWGM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation expressed in mouse NIH/3T3 cells after 2 hrs by immunoprecipitation assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 499.08, ALogP 4.88, HBA 7, HBD 2, PSA 79.38, QED 0.43
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCC(O)CO)c4ccc(OC(F)F)cc34)nc12
InChIKey: ATKOHELMYPRRBT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 488.5, ALogP 2.85, HBA 8, HBD 4, PSA 138.18, QED 0.3
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCCS(C)(=O)=O)c4cc(F)ccc34)nc12
InChIKey: RGIPZCBZGRZGDB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.55, ALogP 3.08, HBA 7, HBD 2, PSA 122.63, QED 0.44
Compound (SMILES): CC(C)(CO)NC(=O)c1c[nH]c2ncc(-c3nn(CCC(O)CO)c4cc(F)ccc34)nc12
InChIKey: KCAVKWMGHFWNGD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.48, ALogP 1.36, HBA 8, HBD 5, PSA 149.18, QED 0.27
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCC(O)CO)c4cc(F)ccc34)nc12
InChIKey: SRGSOSLNVCMQMS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 440.48, ALogP 2.39, HBA 7, HBD 4, PSA 128.95, QED 0.36
Compound (SMILES): CC(C)(CO)NC(=O)c1c[nH]c2ncc(-c3nn(CCCS(C)(=O)=O)c4cc(F)ccc34)nc12
InChIKey: XCYCRDIMKXBEOA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 488.55, ALogP 2.05, HBA 8, HBD 3, PSA 142.86, QED 0.34
Compound (SMILES): Cc1ccc2c(-c3cnc4[nH]cc(C(=O)NC(C)(C)CO)c4n3)nn(CCCN(C)C)c2c1
InChIKey: YVQSMIMOPKDASQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.56, ALogP 2.74, HBA 7, HBD 3, PSA 111.96, QED 0.38
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(C4CCNCC4)c4cc(F)ccc34)nc12
InChIKey: MTALYIZKNIEGKI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 435.51, ALogP 3.57, HBA 6, HBD 3, PSA 100.52, QED 0.46
Compound (SMILES): CC(C)NC(=O)c1c[nH]c2ncc(-c3nn(C)c4c3CC(C)(C)CC4)nc12
InChIKey: ZXXNBFFJFLSAHW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells
Measurement: IC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 366.47, ALogP 3.01, HBA 5, HBD 2, PSA 88.49, QED 0.75
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3ncn4c3CCCC4)nc12
InChIKey: NEVNJCLJFXHCCC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 338.42, ALogP 2.69, HBA 5, HBD 2, PSA 88.49, QED 0.75
Compound (SMILES): COc1ccc2cnn(-c3cnc4[nH]cc(C(=O)NC(C)(C)C)c4n3)c2c1
InChIKey: MUDBEIVJVOJXOK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 364.41, ALogP 2.83, HBA 6, HBD 2, PSA 97.72, QED 0.58
Compound (SMILES): CC(C)(CO)NC(=O)c1c[nH]c2ncc(-n3ncc4ccc(Cl)cc43)nc12
InChIKey: DLZNMCBJFXGZOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 9950 nM (pChEMBL 5)
Descriptors: MW 384.83, ALogP 2.45, HBA 6, HBD 3, PSA 108.72, QED 0.5
Compound (SMILES): CN1CCC(c2nn(-c3cnc4[nH]cc(C(=O)NC(C)(C)CO)c4n3)c3ccccc23)CC1
InChIKey: IEQUBFCUKWRWSN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.54, ALogP 2.61, HBA 7, HBD 3, PSA 111.96, QED 0.43
Compound (SMILES): Nc1nc2cc(Br)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: FTKPLDSTFVEMTG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 (unknown origin) transfected in HEK293 cells co-expressing COX1 using arachidonic acid as substrate assessed as inhibition of PGE2 production incubated for 30 mins prior to arachidonic acid addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1068 nM (pChEMBL 5.96999979019165)
Descriptors: MW 373.64, ALogP 4.78, HBA 3, HBD 2, PSA 67.59, QED 0.5
Compound (SMILES): CNc1nc2cc(Br)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: XWEKXYBDQSPVPR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 (unknown origin) transfected in HEK293 cells co-expressing COX1 using arachidonic acid as substrate assessed as inhibition of PGE2 production incubated for 30 mins prior to arachidonic acid addition measured after 60 mins by HTRF assay
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 387.67, ALogP 5.24, HBA 3, HBD 2, PSA 53.6, QED 0.49
Compound (SMILES): CN(C)c1nc2cc(Br)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: LFPFNTSUIHOZFE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 (unknown origin) transfected in HEK293 cells co-expressing COX1 using arachidonic acid as substrate assessed as inhibition of PGE2 production incubated for 30 mins prior to arachidonic acid addition measured after 60 mins by HTRF assay
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 401.7, ALogP 5.26, HBA 3, HBD 1, PSA 44.81, QED 0.5
Compound (SMILES): S=c1[nH]c2cc(Br)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: MTNKABNXGMLEGU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 (unknown origin) transfected in HEK293 cells co-expressing COX1 using arachidonic acid as substrate assessed as inhibition of PGE2 production incubated for 30 mins prior to arachidonic acid addition measured after 60 mins by HTRF assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 390.69, ALogP 5.86, HBA 2, HBD 2, PSA 44.47, QED 0.4
Compound (SMILES): CSc1nc2cc(Br)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: HBVQBHYAUBXGER-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 (unknown origin) transfected in HEK293 cells co-expressing COX1 using arachidonic acid as substrate assessed as inhibition of PGE2 production incubated for 30 mins prior to arachidonic acid addition measured after 60 mins by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 404.72, ALogP 5.92, HBA 3, HBD 1, PSA 41.57, QED 0.42
Compound (SMILES): CCSc1nc2cc(Br)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: SEPTXDWCQPPCFR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 (unknown origin) transfected in HEK293 cells co-expressing COX1 using arachidonic acid as substrate assessed as inhibition of PGE2 production incubated for 30 mins prior to arachidonic acid addition measured after 60 mins by HTRF assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 418.75, ALogP 6.31, HBA 3, HBD 1, PSA 41.57, QED 0.4
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccccc3Cl)nc2c2ccc(Br)cc21
InChIKey: RLPACHZKSYBGNK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 (unknown origin) transfected in HEK293 cells co-expressing COX1 using arachidonic acid as substrate assessed as inhibition of PGE2 production incubated for 30 mins prior to arachidonic acid addition measured after 60 mins by HTRF assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 388.65, ALogP 4.5, HBA 3, HBD 1, PSA 50.68, QED 0.52
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccccc3Cl)nc2c2ccc(Br)cc21
InChIKey: BVIRMWAYIKUYFU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 (unknown origin) transfected in HEK293 cells co-expressing COX1 using arachidonic acid as substrate assessed as inhibition of PGE2 production incubated for 30 mins prior to arachidonic acid addition measured after 60 mins by HTRF assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 402.68, ALogP 4.98, HBA 3, HBD 1, PSA 50.68, QED 0.51
Compound (SMILES): O=c1c2[nH]c(-c3ccccc3Cl)nc2c2ccc(Br)cc2n1Cc1ccccc1
InChIKey: YQVYBSOIHWOSOZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 (unknown origin) transfected in HEK293 cells co-expressing COX1 using arachidonic acid as substrate assessed as inhibition of PGE2 production incubated for 30 mins prior to arachidonic acid addition measured after 60 mins by HTRF assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 464.75, ALogP 6.01, HBA 3, HBD 1, PSA 50.68, QED 0.36
Compound (SMILES): Cn1c(-c2ccccc2Cl)nc2c(=O)[nH]c3cc(Br)ccc3c21
InChIKey: WWFSBNOLIPCNTD-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 (unknown origin) transfected in HEK293 cells co-expressing COX1 using arachidonic acid as substrate assessed as inhibition of PGE2 production incubated for 30 mins prior to arachidonic acid addition measured after 60 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.65, ALogP 4.5, HBA 3, HBD 1, PSA 50.68, QED 0.52
Compound (SMILES): Cn1c(-c2ccccc2Cl)nc2c3ccc(Br)cc3[nH]c(=O)c21
InChIKey: RBBQWKNNQXUMHW-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 (unknown origin) transfected in HEK293 cells co-expressing COX1 using arachidonic acid as substrate assessed as inhibition of PGE2 production incubated for 30 mins prior to arachidonic acid addition measured after 60 mins by HTRF assay
Measurement: IC50 = 9810 nM (pChEMBL 5.010000228881836)
Descriptors: MW 388.65, ALogP 4.5, HBA 3, HBD 1, PSA 50.68, QED 0.52
Compound (SMILES): O=c1[nH]c2cc(Br)ccc2c2nc(-c3ccccc3Cl)n(Cc3ccccc3)c12
InChIKey: PZCODNOJFOOTAQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 (unknown origin) transfected in HEK293 cells co-expressing COX1 using arachidonic acid as substrate assessed as inhibition of PGE2 production incubated for 30 mins prior to arachidonic acid addition measured after 60 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.75, ALogP 6.01, HBA 3, HBD 1, PSA 50.68, QED 0.36
Compound (SMILES): Cn1c(-c2ccccc2Cl)nc2c3ccc(Br)cc3n(C)c(=O)c21
InChIKey: CDYOZYKVTCAZAF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 (unknown origin) transfected in HEK293 cells co-expressing COX1 using arachidonic acid as substrate assessed as inhibition of PGE2 production incubated for 30 mins prior to arachidonic acid addition measured after 60 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.68, ALogP 4.51, HBA 4, HBD 0, PSA 39.82, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JXICEMLADHLJML-XIJWKTHWSA-N
Target: Ribonucleoside-diphosphate reductase subunit alpha (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WH75
Assay: Displacement of Dansyl-Gly-Ser-Gly-Glu-Asp-Asp-Asp-Trp-Asp-Phe from C-terminal R1 subunit of Mycobacterium tuberculosis ribonucleotide reductase by fluorescence polarization assay
Measurement: Kd = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 982.91, ALogP -2.79, HBA 13, HBD 14, PSA 443.29, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1cccc2c1N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C2
InChIKey: MQHQCGWTFVDWSG-LJADHVKFSA-N
Target: Ribonucleoside-diphosphate reductase subunit alpha (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WH75
Assay: Displacement of Dansyl-Gly-Ser-Gly-Glu-Asp-Asp-Asp-Trp-Asp-Phe from C-terminal R1 subunit of Mycobacterium tuberculosis ribonucleotide reductase by fluorescence polarization assay
Measurement: Kd = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 912.91, ALogP 0.57, HBA 11, HBD 11, PSA 342.83, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1cccc2c1N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C2
InChIKey: XMZLXFZTSVHHLQ-NGTAMTFRSA-N
Target: Ribonucleoside-diphosphate reductase subunit alpha (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WH75
Assay: Displacement of Dansyl-Gly-Ser-Gly-Glu-Asp-Asp-Asp-Trp-Asp-Phe from C-terminal R1 subunit of Mycobacterium tuberculosis ribonucleotide reductase by fluorescence polarization assay
Measurement: Kd = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 1028
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1cccc2c1N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C2
InChIKey: UGRXLUHTIFOZQM-YKXUKSTASA-N
Target: Ribonucleoside-diphosphate reductase subunit alpha (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WH75
Assay: Displacement of Dansyl-Gly-Ser-Gly-Glu-Asp-Asp-Asp-Trp-Asp-Phe from C-terminal R1 subunit of Mycobacterium tuberculosis ribonucleotide reductase by fluorescence polarization assay
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 848.91, ALogP 5.67, HBA 8, HBD 7, PSA 219.26, QED 0.07
Compound (SMILES): O=C(O)CN1Cc2cccc(NC(=O)OCC3c4ccccc4-c4ccccc43)c2N[C@@H](Cc2c[nH]c3ccccc23)C1=O
InChIKey: IPPCNEULTJTYDE-HKBQPEDESA-N
Target: Ribonucleoside-diphosphate reductase subunit alpha (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WH75
Assay: Displacement of Dansyl-Gly-Ser-Gly-Glu-Asp-Asp-Asp-Trp-Asp-Phe from C-terminal R1 subunit of Mycobacterium tuberculosis ribonucleotide reductase by fluorescence polarization assay
Measurement: Kd = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 586.65, ALogP 5.98, HBA 5, HBD 4, PSA 123.76, QED 0.19
Compound (SMILES): O=C(Nc1cccc2c1N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N(CCO)C2)OCC1c2ccccc2-c2ccccc21
InChIKey: RGRGDMJZBSSLFD-YTTGMZPUSA-N
Target: Ribonucleoside-diphosphate reductase subunit alpha (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WH75
Assay: Displacement of Dansyl-Gly-Ser-Gly-Glu-Asp-Asp-Asp-Trp-Asp-Phe from C-terminal R1 subunit of Mycobacterium tuberculosis ribonucleotide reductase by fluorescence polarization assay
Measurement: Kd = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 572.67, ALogP 5.89, HBA 5, HBD 4, PSA 106.69, QED 0.19
Compound (SMILES): CCN1C(=O)C(Sc2nc3ccccc3o2)c2ccccc2C1C
InChIKey: IGHXOUYHWYRADI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [H3]-CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 338.43, ALogP 4.58, HBA 4, HBD 0, PSA 46.34, QED 0.7
Compound (SMILES): CCCCn1c(C)c(C)cc(Oc2nc3ccccc3o2)c1=O
InChIKey: ZCGSTANOPYTMJD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [H3]-CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 312.37, ALogP 4.2, HBA 5, HBD 0, PSA 57.26, QED 0.71
Compound (SMILES): CCCCn1c(C)c(C)cc(Oc2nc3ccccc3o2)c1=S
InChIKey: LNLLTFBEWQFKPJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [H3]-CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 328.44, ALogP 5.57, HBA 5, HBD 0, PSA 40.19, QED 0.57
Compound (SMILES): CCn1c(C)c(C)cc(Oc2nc3ccccc3o2)c1=S
InChIKey: SFVNFEJVNVGLSK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [H3]-CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 3855 nM (pChEMBL 5.409999847412109)
Descriptors: MW 300.38, ALogP 4.79, HBA 5, HBD 0, PSA 40.19, QED 0.65
Compound (SMILES): CCCn1c(C)c(C)cc(Oc2nc3ccccc3o2)c1=S
InChIKey: YONHVALIYGFSKZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [H3]-CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 314.41, ALogP 5.18, HBA 5, HBD 0, PSA 40.19, QED 0.62
Compound (SMILES): Cn1c(Cc2nc(-c3ccccc3)c(CC(=O)O)s2)nc2ccccc21
InChIKey: SVGVQUXKUFFTGZ-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human His-tagged ADAMTS-5 using QF-peptide as substrate by FRET method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 363.44, ALogP 3.91, HBA 5, HBD 1, PSA 68.01, QED 0.58
Compound (SMILES): Cc1csc(Cc2nc(-c3ccccc3)c(CC(=O)O)s2)n1
InChIKey: GWVKTJDERSCKHH-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human His-tagged ADAMTS-5 using QF-peptide as substrate by FRET method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 330.43, ALogP 3.79, HBA 5, HBD 1, PSA 63.08, QED 0.77
Compound (SMILES): O=C(O)Cc1sc(/C=C2\NC(=O)CS2)nc1O
InChIKey: CXEUXJKJZCVBPJ-QHHAFSJGSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human His-tagged ADAMTS-5 using QF-peptide as substrate by FRET method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 272.31, ALogP 0.64, HBA 6, HBD 3, PSA 99.52, QED 0.75
Compound (SMILES): O=C(O)Cc1sc(/C=C2\NC(=O)CS2)nc1-c1ccc(Cl)cc1
InChIKey: MAYQXJAHRZDAQU-WUXMJOGZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human His-tagged ADAMTS-5 using QF-peptide as substrate by FRET method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 366.85, ALogP 3.25, HBA 5, HBD 2, PSA 79.29, QED 0.87
Compound (SMILES): Cc1ccc(-c2nc(/C=C3\NC(=O)CS3)sc2CC(=O)O)cc1
InChIKey: NKBVBNSCEVXWJJ-NTUHNPAUSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human His-tagged ADAMTS-5 using QF-peptide as substrate by FRET method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 346.43, ALogP 2.91, HBA 5, HBD 2, PSA 79.29, QED 0.89
Compound (SMILES): COc1ccc(-c2nc(/C=C3\NC(=O)CS3)sc2CC(=O)O)cc1
InChIKey: DBCJWSYRUYPYCK-NTUHNPAUSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human His-tagged ADAMTS-5 using QF-peptide as substrate by FRET method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.43, ALogP 2.61, HBA 6, HBD 2, PSA 88.52, QED 0.85
Compound (SMILES): O=C(O)Cc1sc(/C=C2\NC(=O)CS2)nc1-c1ccc(-c2ccccc2)cc1
InChIKey: AMEDLCPVIJTCOD-WOJGMQOQSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human His-tagged ADAMTS-5 using QF-peptide as substrate by FRET method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 408.5, ALogP 4.27, HBA 5, HBD 2, PSA 79.29, QED 0.66
Compound (SMILES): O=C(O)Cc1sc(/C=C2\NC(=O)CS2)nc1-c1cccs1
InChIKey: NDXWOQDNXPTTLK-BJMVGYQFSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human His-tagged ADAMTS-5 using QF-peptide as substrate by FRET method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.44, ALogP 2.66, HBA 6, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): O=C(O)Cc1sc(/C=C2\NC(=O)CS2)nc1-c1ccc(Br)s1
InChIKey: GHUIIACAUQPYAE-ONNFQVAWSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human His-tagged ADAMTS-5 using QF-peptide as substrate by FRET method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 417.33, ALogP 3.42, HBA 6, HBD 2, PSA 79.29, QED 0.8
Compound (SMILES): O=C(O)Cc1sc(/C=C2\NC(=O)CS2)nc1-c1sccc1Br
InChIKey: LGHFFSPCRGWQCF-RUDMXATFSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human His-tagged ADAMTS-5 using QF-peptide as substrate by FRET method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 417.33, ALogP 3.42, HBA 6, HBD 2, PSA 79.29, QED 0.8
Compound (SMILES): O=C(O)Cc1sc(/C=C2\NC(=O)CS2)nc1-c1ccccn1
InChIKey: WUDWAGLEIQMKSZ-IZZDOVSWSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human His-tagged ADAMTS-5 using QF-peptide as substrate by FRET method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 333.39, ALogP 1.99, HBA 6, HBD 2, PSA 92.18, QED 0.89
Compound (SMILES): O=C(O)Cc1sc(/C=C2\NC(=O)CS2)nc1-c1ccc(Br)cn1
InChIKey: BFSPDMQTMAIVRR-NYYWCZLTSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human His-tagged ADAMTS-5 using QF-peptide as substrate by FRET method
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 412.29, ALogP 2.76, HBA 6, HBD 2, PSA 92.18, QED 0.8
Compound (SMILES): O=C1CS/C(=C/c2nc(-c3ccccc3)cs2)N1
InChIKey: ROJFLVCFGXZEJQ-AWNIVKPZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human His-tagged ADAMTS-5 using QF-peptide as substrate by FRET method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 274.37, ALogP 2.97, HBA 4, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): Cc1sc(/C=C2\NC(=O)CS2)nc1-c1ccccc1
InChIKey: IXEYBEOLHVWRDO-KPKJPENVSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human His-tagged ADAMTS-5 using QF-peptide as substrate by FRET method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 288.4, ALogP 3.28, HBA 4, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CCc1sc(/C=C2\NC(=O)CS2)nc1-c1ccccc1
InChIKey: PFCNBUMNMMTPAQ-MDWZMJQESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human His-tagged ADAMTS-5 using QF-peptide as substrate by FRET method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 302.42, ALogP 3.53, HBA 4, HBD 1, PSA 41.99, QED 0.94
Compound (SMILES): CC(C)c1sc(/C=C2\NC(=O)CS2)nc1-c1ccccc1
InChIKey: GCEOSQNOFSFJIN-MDWZMJQESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human His-tagged ADAMTS-5 using QF-peptide as substrate by FRET method
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 316.45, ALogP 4.09, HBA 4, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): CCCc1sc(/C=C2\NC(=O)CS2)nc1-c1ccccc1
InChIKey: KEFDJKBQMDHQCW-NTEUORMPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human His-tagged ADAMTS-5 using QF-peptide as substrate by FRET method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 316.45, ALogP 3.92, HBA 4, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): CN(C)C(=O)Cc1sc(/C=C2\NC(=O)CS2)nc1-c1ccccc1
InChIKey: LPSCHEXJBLIXDJ-NTEUORMPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human His-tagged ADAMTS-5 using QF-peptide as substrate by FRET method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 359.48, ALogP 2.6, HBA 5, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): O=C1CS/C(=C/c2nc(-c3ccccc3)c(C(=O)O)s2)N1
InChIKey: AFBBPBJLTKROOC-UXBLZVDNSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human His-tagged ADAMTS-5 using QF-peptide as substrate by FRET method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 318.38, ALogP 2.67, HBA 5, HBD 2, PSA 79.29, QED 0.91
Compound (SMILES): CC(C(=O)O)c1sc(/C=C2\NC(=O)CS2)nc1-c1ccccc1
InChIKey: PLHDPJMDBRGPIQ-KPKJPENVSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human His-tagged ADAMTS-5 using QF-peptide as substrate by FRET method
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 346.43, ALogP 3.16, HBA 5, HBD 2, PSA 79.29, QED 0.89
Compound (SMILES): O=C(O)CCc1sc(/C=C2\NC(=O)CS2)nc1-c1ccccc1
InChIKey: BZSNRBCHAXTVFN-MDWZMJQESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human His-tagged ADAMTS-5 using QF-peptide as substrate by FRET method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 346.43, ALogP 2.99, HBA 5, HBD 2, PSA 79.29, QED 0.87
Compound (SMILES): O=C(O)CCCc1sc(/C=C2\NC(=O)CS2)nc1-c1ccccc1
InChIKey: XQVKKBCGHWVZPJ-NTEUORMPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human His-tagged ADAMTS-5 using QF-peptide as substrate by FRET method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 360.46, ALogP 3.38, HBA 5, HBD 2, PSA 79.29, QED 0.83
Compound (SMILES): O=C(O)CCc1sc(/C=C2\NC(=O)CS2)nc1-c1ccc(-c2ccccc2)cc1
InChIKey: HBCUDWHEJFYEGN-XDHOZWIPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human His-tagged ADAMTS-5 using QF-peptide as substrate by FRET method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 422.53, ALogP 4.66, HBA 5, HBD 2, PSA 79.29, QED 0.6
Compound (SMILES): O=C(O)CCc1sc(/C=C2\NC(=O)CS2)nc1-c1sccc1Br
InChIKey: MWEVEYGFEQRSOB-BJMVGYQFSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human His-tagged ADAMTS-5 using QF-peptide as substrate by FRET method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 431.36, ALogP 3.81, HBA 6, HBD 2, PSA 79.29, QED 0.75
Compound (SMILES): O=C(O)CCc1sc(/C=C2\NC(=O)CS2)nc1-c1ccccn1
InChIKey: FXCKSJPZDBQRLO-KPKJPENVSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TT92
Assay: Ex vivo inhibition of ADAMTS-5-mediated aggrecan degradation in IL-1-stimulated bovine cartilage explant
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 347.42, ALogP 2.38, HBA 6, HBD 2, PSA 92.18, QED 0.86
Compound (SMILES): O=C(O)CCc1sc(/C=C2\NC(=O)CS2)nc1-c1ccc(Br)cn1
InChIKey: CVJZLBLHOWALQA-LFYBBSHMSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human His-tagged ADAMTS-5 using QF-peptide as substrate by FRET method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 426.32, ALogP 3.15, HBA 6, HBD 2, PSA 92.18, QED 0.76
Compound (SMILES): Nc1nccc(-n2cc(-c3cccnc3Cl)c3cnc(Cl)cc32)n1
InChIKey: UNLYRICJXHKLFW-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 in human HCT116 cells assessed as MCM2 phosphorylation
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 357.2, ALogP 3.77, HBA 6, HBD 1, PSA 82.51, QED 0.55
Compound (SMILES): N#Cc1ccc2ccn(-c3cc(N)ncn3)c2n1
InChIKey: WKZNRECKZVYTNT-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 in human HCT116 cells assessed as MCM2 phosphorylation
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 236.24, ALogP 1.27, HBA 6, HBD 1, PSA 93.41, QED 0.69
Compound (SMILES): Nc1nccc(-n2cc(-c3cccnc3Cl)c3cnccc32)n1
InChIKey: CCCPUPRKQZVNNE-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 in human HCT116 cells assessed as MCM2 phosphorylation
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 322.76, ALogP 3.11, HBA 6, HBD 1, PSA 82.51, QED 0.57
Compound (SMILES): Nc1nccc(-n2cc(-c3ccc(Cl)cc3)c3cnccc32)n1
InChIKey: UQPQASRVEMBDQW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 321.77, ALogP 3.72, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): Nc1nccc(-n2cc(-c3ccccc3Cl)c3cnccc32)n1
InChIKey: DGPFURGWWCIZHR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 321.77, ALogP 3.72, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): Nc1nccc(-n2cc(-c3cccc(Cl)c3)c3cnccc32)n1
InChIKey: YWEGMYFIQUEIBO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 83000 nM (pChEMBL 4.080999851226807)
Descriptors: MW 321.77, ALogP 3.72, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): Nc1nccc(-n2cc(C3=CCOCC3)c3cnccc32)n1
InChIKey: CSGCDMVLAQPKKB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 293.33, ALogP 2.2, HBA 6, HBD 1, PSA 78.85, QED 0.78
Compound (SMILES): Nc1nccc(-n2cc(-c3cc[nH]n3)c3cnccc32)n1
InChIKey: YRVHFKJCZJVYTE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 277.29, ALogP 1.79, HBA 6, HBD 2, PSA 98.3, QED 0.58
Compound (SMILES): Nc1nccc(-n2cc(-c3ccoc3)c3cnccc32)n1
InChIKey: HQXQQINRSRUUEJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 277.29, ALogP 2.66, HBA 6, HBD 1, PSA 82.76, QED 0.61
Compound (SMILES): Nc1nccc(-n2cc(-c3ccncc3)c3cnccc32)n1
InChIKey: JMBGZDQTEDTGBR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 288.31, ALogP 2.46, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): Nc1nccc(-n2cc(-c3cccnc3)c3cnccc32)n1
InChIKey: AWCHMFGQIYZKHQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 288.31, ALogP 2.46, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): N#Cc1cnc2ccn(-c3ccnc(N)n3)c2c1
InChIKey: KKJBTSBZDKPUFP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 83000 nM (pChEMBL 4.080999851226807)
Descriptors: MW 236.24, ALogP 1.27, HBA 6, HBD 1, PSA 93.41, QED 0.69
Compound (SMILES): Nc1nccc(-n2cc(-c3ccccc3)c3cnccc32)n1
InChIKey: AYOMJWCPTKKGCF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 287.33, ALogP 3.06, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): Nc1nccc(-n2ccc3cnc(Cl)cc32)n1
InChIKey: CDSZKWUUDLFLDE-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 in human HCT116 cells assessed as MCM2 phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 245.67, ALogP 2.05, HBA 5, HBD 1, PSA 69.62, QED 0.67
Compound (SMILES): Nc1nccc(-n2ccc3ncccc32)n1
InChIKey: DAZBLQDQZWHNQD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 211.23, ALogP 1.4, HBA 5, HBD 1, PSA 69.62, QED 0.66
Compound (SMILES): N#Cc1cc2c(ccn2-c2ccnc(N)n2)cn1
InChIKey: LVHQGERHCNWJEW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 236.24, ALogP 1.27, HBA 6, HBD 1, PSA 93.41, QED 0.69
Compound (SMILES): Nc1nccc(-n2ccc3ccncc32)n1
InChIKey: LAAXCJUGGGGBEQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 45100 nM (pChEMBL 4.349999904632568)
Descriptors: MW 211.23, ALogP 1.4, HBA 5, HBD 1, PSA 69.62, QED 0.66
Compound (SMILES): Nc1nccc(-n2ccc3cnccc32)n1
InChIKey: OMJIKMBHYTTXTC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 211.23, ALogP 1.4, HBA 5, HBD 1, PSA 69.62, QED 0.66
Compound (SMILES): N#Cc1ccc2c(ccn2-c2ccnc(N)n2)c1
InChIKey: FBOAGQYUFBMKEQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 29100 nM (pChEMBL 4.535999774932861)
Descriptors: MW 235.25, ALogP 1.87, HBA 5, HBD 1, PSA 80.52, QED 0.7
Compound (SMILES): Nc1nccc(-n2ccc3cccnc32)n1
InChIKey: AGKFRSBXJJPUFG-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 in human HCT116 cells assessed as MCM2 phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 211.23, ALogP 1.4, HBA 5, HBD 1, PSA 69.62, QED 0.66
Compound (SMILES): C#Cc1ccc2ccn(-c3ccnc(N)n3)c2c1
InChIKey: ASHIKBJIMQAXRA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 234.26, ALogP 1.98, HBA 4, HBD 1, PSA 56.73, QED 0.65
Compound (SMILES): Nc1nccc(-n2ccc3ccc(C(F)(F)F)cc32)n1
InChIKey: GSQSUXUGIZIZKM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 278.24, ALogP 3.02, HBA 4, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): Nc1nccc(-n2ccc3ccc(O)cc32)n1
InChIKey: ZNSLBWYTFVGWPI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 226.24, ALogP 1.71, HBA 5, HBD 2, PSA 76.96, QED 0.66
Compound (SMILES): Nc1nccc(-n2ccc3ccc([N+](=O)[O-])cc32)n1
InChIKey: DWFZGWHKHFPLKQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 30600 nM (pChEMBL 4.513999938964844)
Descriptors: MW 255.24, ALogP 1.91, HBA 6, HBD 1, PSA 99.87, QED 0.56
Compound (SMILES): Nc1nccc(-n2ccc3ccc(F)cc32)n1
InChIKey: YCQDQQRGBMNFGC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 228.23, ALogP 2.14, HBA 4, HBD 1, PSA 56.73, QED 0.69
Compound (SMILES): Nc1nccc(-n2ccc3ccccc32)n1
InChIKey: QNZSVEIPQWPBJO-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 in human HCT116 cells assessed as MCM2 phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 210.24, ALogP 2, HBA 4, HBD 1, PSA 56.73, QED 0.67
Compound (SMILES): N#Cc1ccc2ccn(-c3ccncn3)c2c1
InChIKey: UEFHTYPBBKKXNA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 83000 nM (pChEMBL 4.080999851226807)
Descriptors: MW 220.24, ALogP 2.29, HBA 4, HBD 0, PSA 54.5, QED 0.63
Compound (SMILES): N#Cc1ccc2ccn(-c3cc(N)ncn3)c2c1
InChIKey: SPHUUYHGTSDETH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 83000 nM (pChEMBL 4.080999851226807)
Descriptors: MW 235.25, ALogP 1.87, HBA 5, HBD 1, PSA 80.52, QED 0.7
Compound (SMILES): N#Cc1ccc2ccn(-c3nccc(N)n3)c2c1
InChIKey: FZLUIQUWRRBGCW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 235.25, ALogP 1.87, HBA 5, HBD 1, PSA 80.52, QED 0.7
Compound (SMILES): N#Cc1ccc2ccn(-c3ccnc(N)c3)c2c1
InChIKey: ZTOMRPCAEDOVKA-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 in human HCT116 cells assessed as MCM2 phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 234.26, ALogP 2.48, HBA 4, HBD 1, PSA 67.63, QED 0.7
Compound (SMILES): N#Cc1ccc2ccn(-c3cccc(N)n3)c2c1
InChIKey: CSLDJIQXODIGOA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 234.26, ALogP 2.48, HBA 4, HBD 1, PSA 67.63, QED 0.7
Compound (SMILES): CNc1nccc(-n2ccc3ccc(C#N)cc32)n1
InChIKey: DYNJFQAYZGECBV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 249.28, ALogP 2.33, HBA 5, HBD 1, PSA 66.53, QED 0.76