lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC[C@@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: WOJBHNJZTIILBM-OAQYLSRUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human recombinant NK1 receptor expressed in human U373 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 445.45, ALogP 6.29, HBA 2, HBD 0, PSA 12.47, QED 0.5
Compound (SMILES): CCN1CCC[C@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: BKZACLJXDQEZGG-QFIPXVFZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human recombinant NK1 receptor expressed in human U373 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 459.47, ALogP 6.68, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): CCN1CCC[C@@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: BKZACLJXDQEZGG-JOCHJYFZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human recombinant NK1 receptor expressed in human U373 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 459.47, ALogP 6.68, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): O=P(O)(O)C(Nc1ncnc2sccc12)P(=O)(O)O
InChIKey: UAUWBUMIATVJNP-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS using [14C]-IPP and FPP as substrates after 10 mins by scintillation counting
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 325.18, ALogP 0.74, HBA 6, HBD 5, PSA 152.87, QED 0.51
Compound (SMILES): O=P(O)(O)C(Nc1nc(-c2ccccc2)nc2sccc12)P(=O)(O)O
InChIKey: OVNNLIKSDUSVRR-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS using [14C]-IPP and FPP as substrates after 10 mins by scintillation counting
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 401.28, ALogP 2.41, HBA 6, HBD 5, PSA 152.87, QED 0.41
Compound (SMILES): O=P(O)(O)C(Nc1ncnc2sc(-c3ccccc3)cc12)P(=O)(O)O
InChIKey: RKCFLTMAEZJQBB-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS using [14C]-IPP and FPP as substrates after 10 mins by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 401.28, ALogP 2.41, HBA 6, HBD 5, PSA 152.87, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc3c(NC(P(=O)(O)O)P(=O)(O)O)ncnc3s2)cc1
InChIKey: SFWLGYOMOJOLFV-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition measured after 8 mins by scintillation counting analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 415.3, ALogP 2.72, HBA 6, HBD 5, PSA 152.87, QED 0.4
Compound (SMILES): O=P(O)(O)C(Nc1ncnc2sc(-c3ccc4ccccc4c3)cc12)P(=O)(O)O
InChIKey: AHKZPDVODREWAP-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition by scintillation counting analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 451.34, ALogP 3.56, HBA 6, HBD 5, PSA 152.87, QED 0.29
Compound (SMILES): C#CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: MAFTZLXVWCETJT-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 (unknown origin)-mediated coumarin 7-hydroxylation after 5 mins by spectrofluorimetric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 292.29, ALogP 3.18, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c3c(cc(O)c12)OCC=C3
InChIKey: PHJHYXAJAMTIKE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 292.29, ALogP 3.57, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc3c(c(O)c12)C=CCO3
InChIKey: PVUBIPIABHWBAR-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 (unknown origin)-mediated coumarin 7-hydroxylation after 5 mins by spectrofluorimetric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 292.29, ALogP 3.57, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): C#CCOc1cccc(-c2cc(=O)c3c(O)cccc3o2)c1
InChIKey: OCMGAXUTMOJVBQ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 (unknown origin)-mediated coumarin 7-hydroxylation after 5 mins by spectrofluorimetric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 292.29, ALogP 3.18, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): O=c1cc(-c2cccc3c2C=CCO3)oc2cccc(O)c12
InChIKey: OBEHQNFCIWZPCF-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 (unknown origin)-mediated coumarin 7-hydroxylation after 5 mins by spectrofluorimetric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 292.29, ALogP 3.57, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCC=C3)oc2cccc(O)c12
InChIKey: XIGHIIJSZRNJSA-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 (unknown origin)-mediated coumarin 7-hydroxylation after 5 mins by spectrofluorimetric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 292.29, ALogP 3.57, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): C#CCOc1ccc(-c2cc(=O)c3c(O)cccc3o2)cc1
InChIKey: QYXMHKBBPZNHGW-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 (unknown origin)-mediated coumarin 7-hydroxylation after 5 mins by spectrofluorimetric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 292.29, ALogP 3.18, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): O=c1cc(-c2ccc3c(c2)C=CCO3)oc2cccc(O)c12
InChIKey: DWSOQMONXMWUPX-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 (unknown origin)-mediated coumarin 7-hydroxylation after 5 mins by spectrofluorimetric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 292.29, ALogP 3.57, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): C#CCOc1ccc(-c2cc(=O)c3c(ccc4ccccc43)o2)cc1
InChIKey: CYHJPHKHAHUWCF-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin)-mediated deethylation of resorufin ethyl ether after 5 mins by spectrofluorimetric analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
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 T790M mutant (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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 wild type GST-tagged EGFR kinase domain expressed in Sf9 cells by luminescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
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 wild type GST-tagged EGFR kinase domain expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
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 wild type GST-tagged EGFR kinase domain expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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 wild type GST-tagged EGFR kinase domain expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 4327 nM (pChEMBL 5.360000133514404)
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 wild type GST-tagged EGFR kinase domain expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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 wild type GST-tagged EGFR kinase domain expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
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 wild type GST-tagged EGFR kinase domain expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
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 wild type GST-tagged EGFR kinase domain expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
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 wild type GST-tagged EGFR kinase domain expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
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 wild type GST-tagged EGFR kinase domain expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
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 wild type GST-tagged EGFR kinase domain expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
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 wild type GST-tagged EGFR kinase domain expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
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 wild type GST-tagged EGFR kinase domain expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
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(-c3ccoc3)c12)c1ccccc1
InChIKey: CXAHRFUHLAWAPM-LJQANCHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type GST-tagged EGFR kinase domain expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
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 wild type GST-tagged EGFR kinase domain expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
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 wild type GST-tagged EGFR kinase domain expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 7893 nM (pChEMBL 5.099999904632568)
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 wild type GST-tagged EGFR kinase domain 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)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCC(O)CO)c4ccc(OC(F)F)cc34)nc12
InChIKey: ATKOHELMYPRRBT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 563 nM (pChEMBL 6.25)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate assessed as inhibition of [33P]-ATP incorporation incubated for 10 mins prior to substrate addition measured after 15 mins by scintillation counting
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
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 Ramos cells
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 447.54, ALogP 2.61, HBA 7, HBD 3, PSA 111.96, QED 0.43
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 CB2 receptor expressed in CHO cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 338.43, ALogP 4.58, HBA 4, HBD 0, PSA 46.34, QED 0.7
Compound (SMILES): O=C(O)CCc1sc(/C=C2\NC(=O)CS2)nc1-c1ccccn1
InChIKey: FXCKSJPZDBQRLO-KPKJPENVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.42, ALogP 2.38, HBA 6, HBD 2, PSA 92.18, QED 0.86
Compound (SMILES): Nc1nccc(-n2cc(-c3cccnc3Cl)c3cnc(Cl)cc32)n1
InChIKey: UNLYRICJXHKLFW-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 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: 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(-c3cccnc3Cl)c3cnccc32)n1
InChIKey: CCCPUPRKQZVNNE-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 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: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
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: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (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: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
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: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (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): N#Cc1cnc2ccn(-c3ccnc(N)n3)c2c1
InChIKey: KKJBTSBZDKPUFP-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
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: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
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: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
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: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
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: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
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: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
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: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
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: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
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: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
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: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
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: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
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: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
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: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
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: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
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: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
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: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
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: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
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: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
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: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 249.28, ALogP 2.33, HBA 5, HBD 1, PSA 66.53, QED 0.76
Compound (SMILES): C[C@@H](Nc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12)c1ccccc1
InChIKey: GEVOOZNHXCBXLI-GOSISDBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type GST-tagged EGFR kinase domain expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 2991 nM (pChEMBL 5.519999980926514)
Descriptors: MW 391.47, ALogP 6.73, HBA 4, HBD 1, PSA 50.95, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)NCCNCC(O)COc2ccc(OCCOC3CCCC3)cc2)cc1
InChIKey: LXJWOHAAEMZVAW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]-CGP12177 from human beta1 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 487.6, ALogP 3.18, HBA 7, HBD 4, PSA 110.31, QED 0.29
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccccc1F
InChIKey: NLOHRBWDBFFIBY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]-CGP12177 from human beta1 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 475.56, ALogP 3.31, HBA 6, HBD 4, PSA 101.08, QED 0.31
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1cccc(F)c1
InChIKey: RSSBILOBEBCMSD-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]-CGP12177 from human beta1 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 475.56, ALogP 3.31, HBA 6, HBD 4, PSA 101.08, QED 0.31
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccc(F)cc1
InChIKey: PHEFVSXFFQPQDV-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]-CGP12177 from human beta1 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 475.56, ALogP 3.31, HBA 6, HBD 4, PSA 101.08, QED 0.31
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccccc1Cl
InChIKey: IUXJWQVMGHARRI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]-CGP12177 from human beta1 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 492.02, ALogP 3.83, HBA 6, HBD 4, PSA 101.08, QED 0.3
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1cccc(Cl)c1
InChIKey: IMCUOTHFJIPMIY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation after 5 hrs
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 492.02, ALogP 3.83, HBA 6, HBD 4, PSA 101.08, QED 0.3
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccc(Cl)cc1
InChIKey: UQJXFTXDRSXSDJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]-CGP12177 from human beta1 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 492.02, ALogP 3.83, HBA 6, HBD 4, PSA 101.08, QED 0.3
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccccc1Br
InChIKey: OPVTUGYBXYTIID-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]-CGP12177 from human beta1 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 536.47, ALogP 3.94, HBA 6, HBD 4, PSA 101.08, QED 0.27
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1cccc(Br)c1
InChIKey: PNNOAZJMSDEIFQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]-CGP12177 from human beta1 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 536.47, ALogP 3.94, HBA 6, HBD 4, PSA 101.08, QED 0.27
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccc(Br)cc1
InChIKey: BEZKEHRHBLNUJD-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]-CGP12177 from human beta1 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 536.47, ALogP 3.94, HBA 6, HBD 4, PSA 101.08, QED 0.27
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccccc1C(F)(F)F
InChIKey: GEMIWVGYYVLDJO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]-CGP12177 from human beta1 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 525.57, ALogP 4.19, HBA 6, HBD 4, PSA 101.08, QED 0.28
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: CJCFEZDATIBMEV-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]-CGP12177 from human beta1 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 525.57, ALogP 4.19, HBA 6, HBD 4, PSA 101.08, QED 0.28
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: CKJMGRBGGHYNMP-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]-CGP12177 from human beta1 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 525.57, ALogP 4.19, HBA 6, HBD 4, PSA 101.08, QED 0.28
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccccc1O
InChIKey: YRVBRQOFNBXMBI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]-CGP12177 from human beta1 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 473.57, ALogP 2.88, HBA 7, HBD 5, PSA 121.31, QED 0.21
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1cccc(O)c1
InChIKey: AYKBRWZDRFJGIA-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]-CGP12177 from human beta1 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 473.57, ALogP 2.88, HBA 7, HBD 5, PSA 121.31, QED 0.27
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccccc1
InChIKey: SGAMSSKRAFOAJK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation after 5 hrs
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 457.57, ALogP 3.18, HBA 6, HBD 4, PSA 101.08, QED 0.33
Compound (SMILES): Cc1ccccc1NC(=O)NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1
InChIKey: BQAXCHFTUKNDET-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]-CGP12177 from human beta1 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 471.6, ALogP 3.48, HBA 6, HBD 4, PSA 101.08, QED 0.31
Compound (SMILES): Cc1cccc(NC(=O)NCCNCC(O)COc2ccc(OCCOC3CCCC3)cc2)c1
InChIKey: FQTUACXTPNGHME-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]-CGP12177 from human beta1 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 471.6, ALogP 3.48, HBA 6, HBD 4, PSA 101.08, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)NCCNCC(O)COc2ccc(OCCOC3CCCC3)cc2)cc1
InChIKey: BWRYWVZCQTUAKZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]-CGP12177 from human beta1 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 471.6, ALogP 3.48, HBA 6, HBD 4, PSA 101.08, QED 0.31
Compound (SMILES): COc1ccccc1NC(=O)NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1
InChIKey: MVDPQSQVDQGQIE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]-CGP12177 from human beta1 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 487.6, ALogP 3.18, HBA 7, HBD 4, PSA 110.31, QED 0.29
Compound (SMILES): COc1cccc(NC(=O)NCCNCC(O)COc2ccc(OCCOC3CCCC3)cc2)c1
InChIKey: FGVXQYYARHEHCG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]-CGP12177 from human beta1 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 487.6, ALogP 3.18, HBA 7, HBD 4, PSA 110.31, QED 0.29
Compound (SMILES): CCOCCOc1ccc(OCC(O)CNCCNC(=O)Nc2ccc(O)cc2)cc1
InChIKey: LZAHCRHPGUIOBW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation after 5 hrs
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.51, ALogP 1.96, HBA 7, HBD 5, PSA 121.31, QED 0.23
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOCCc2ccc(F)cc2)cc1)Nc1ccc(O)cc1
InChIKey: QBHWFJABBIHHGB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation after 5 hrs
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 527.59, ALogP 3.32, HBA 7, HBD 5, PSA 121.31, QED 0.14
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccc(O)cc1
InChIKey: AEISDSYQXOEKFX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation after 5 hrs
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 473.57, ALogP 2.88, HBA 7, HBD 5, PSA 121.31, QED 0.21
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOCC2CC2)cc1)Nc1ccc(O)cc1.O=CO
InChIKey: VKWFJDUMSGXDRP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation after 5 hrs
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 459.54, ALogP 2.35, HBA 7, HBD 5, PSA 121.31, QED 0.2
Compound (SMILES): CC[C@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
InChIKey: BGPCGYBGJFZOPY-WUPIGMTISA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2C receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 187.19, ALogP -0.1, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CCC[C@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
InChIKey: PFLHNAZOCYGRKD-MUOXCXKASA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2C receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 201.22, ALogP 0.29, HBA 3, HBD 3, PSA 100.62, QED 0.59
Compound (SMILES): CCCC[C@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
InChIKey: MBFMRYYSPHMVLY-SXEDSFTMSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2C receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 215.25, ALogP 0.68, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): C[C@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
InChIKey: QWPZQJSGAWBTFK-ORZQYIQISA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2C receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]cnc23)c(F)c1)c1cccn(-c2cccc(F)c2)c1=O
InChIKey: XQLXHIGCGPBKTR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to MET (unknown origin) after 1 hr
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 460.4, ALogP 3.83, HBA 7, HBD 2, PSA 114.79, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]cnc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: DNINGYYWXPRQDJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to MET (unknown origin) after 1 hr
Measurement: Kd = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 460.4, ALogP 3.83, HBA 7, HBD 2, PSA 114.79, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]cnc23)c(F)c1)c1cccn(-c2ccc(C(F)(F)F)cc2)c1=O
InChIKey: SYXAZEFBEOQPCZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to MET (unknown origin) after 1 hr
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 510.41, ALogP 4.71, HBA 7, HBD 2, PSA 114.79, QED 0.33
Compound (SMILES): CCCCn1c(C)c(C)cc(NC(C)=O)c1=O
InChIKey: WXNJTFXWFCDQLI-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 236.31, ALogP 2.22, HBA 3, HBD 1, PSA 51.1, QED 0.87
Compound (SMILES): CCCCn1c(C)c(C)cc(NC(=O)Cc2ccccc2)c1=O
InChIKey: WZHWSKRVTIKEBV-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 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 312.41, ALogP 3.45, HBA 3, HBD 1, PSA 51.1, QED 0.89
Compound (SMILES): CCCCn1c(C)c(C)cc(NC(=O)c2ccccc2)c1=O
InChIKey: HCQDNHCJTNBENO-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 298.39, ALogP 3.52, HBA 3, HBD 1, PSA 51.1, QED 0.92
Compound (SMILES): CCCCn1c(C)c(C)cc(NC(=O)c2ccccc2F)c1=O
InChIKey: YPTSRSNJTLAXAS-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 316.38, ALogP 3.66, HBA 3, HBD 1, PSA 51.1, QED 0.92
Compound (SMILES): CCCCn1c(C)c(C)cc(NC(=O)c2ccccc2Cl)c1=O
InChIKey: WERVKMNWUOHVMZ-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 332.83, ALogP 4.17, HBA 3, HBD 1, PSA 51.1, QED 0.89