lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC3=C(O)C(Cc4ccc5c(c4)OCO5)N(Cc4ccccc4)C3=O)cc21
InChIKey: ATPDEEMKNFGJNJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 616.76, ALogP 8.69, HBA 6, HBD 1, PSA 73.16, QED 0.13
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCO)cc21
InChIKey: SSDNYCSBEFGZCJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 339.48, ALogP 5.53, HBA 3, HBD 1, PSA 34.39, QED 0.49
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCN)cc21
InChIKey: NXFCTESXAUURMR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 338.5, ALogP 5.49, HBA 3, HBD 1, PSA 40.18, QED 0.5
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC(C)(C)C(=O)O)cc21
InChIKey: XPLJUTKGHJXIFD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta38 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.52, ALogP 6.4, HBA 3, HBD 1, PSA 51.46, QED 0.41
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCN(C)C)cc21
InChIKey: YNYWHWDEGPWQIS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.55, ALogP 6.1, HBA 3, HBD 0, PSA 17.4, QED 0.38
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCNC=O)cc21
InChIKey: VXTOMGNCYHMCBK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 366.51, ALogP 5.28, HBA 3, HBD 1, PSA 43.26, QED 0.35
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCN(C(=O)C(F)(F)F)C(=O)C(F)(F)F)cc21
InChIKey: ODCHUJYIVGJQKV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 530.51, ALogP 7.01, HBA 4, HBD 0, PSA 51.54, QED 0.2
Compound (SMILES): CCCCCCCCn1c2ccccc2c2cc(C=O)c(OCC(=O)O)cc21
InChIKey: NKJRLYBQJCAGMI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 381.47, ALogP 5.43, HBA 4, HBD 1, PSA 68.53, QED 0.36
Compound (SMILES): CCCCCCCCn1c2ccccc2c2cc(CCC(=O)O)c(OCC(=O)O)cc21
InChIKey: ZVEJTPACEWXXBQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 425.53, ALogP 5.64, HBA 4, HBD 2, PSA 88.76, QED 0.35
Compound (SMILES): CCCCCCCCn1c2ccccc2c2cc(CO)c(OCCO)cc21
InChIKey: MXZYMNLSQPAQTQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 369.51, ALogP 5.02, HBA 4, HBD 2, PSA 54.62, QED 0.47
Compound (SMILES): CCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)OCc3ccccc3)cc21
InChIKey: JXZFLDHLLXGLQQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 476.06, ALogP 8.66, HBA 3, HBD 0, PSA 31.23, QED 0.16
Compound (SMILES): CCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)OC)cc21
InChIKey: CRWYRFRHYWAFHV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 399.96, ALogP 7.08, HBA 3, HBD 0, PSA 31.23, QED 0.28
Compound (SMILES): CCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)OCC)cc21
InChIKey: DWSPIBRQLOFBAG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 413.99, ALogP 7.48, HBA 3, HBD 0, PSA 31.23, QED 0.25
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)OC)cc21
InChIKey: NOKJUWYVFDXNGA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 367.49, ALogP 5.71, HBA 4, HBD 0, PSA 40.46, QED 0.34
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)OC(C)(C)C)cc21
InChIKey: MIHHRPFVINHQPN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 409.57, ALogP 6.88, HBA 4, HBD 0, PSA 40.46, QED 0.27
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)OCC(C)C)cc21
InChIKey: LTDTZMJWUVQVQX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 409.57, ALogP 6.73, HBA 4, HBD 0, PSA 40.46, QED 0.25
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCP(=O)(OCC)OCC)cc21
InChIKey: VENCTJNXLWMHDL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 459.57, ALogP 7.8, HBA 5, HBD 0, PSA 49.69, QED 0.17
Compound (SMILES): CCCCCCCCn1c2ccccc2c2cc(C=O)c(OCC(=O)OC)cc21
InChIKey: AKOXZFJZEKKQHB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 395.5, ALogP 5.52, HBA 5, HBD 0, PSA 57.53, QED 0.24
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)OCC)cc21
InChIKey: HHBHKIVNROYFAY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 381.52, ALogP 6.1, HBA 4, HBD 0, PSA 40.46, QED 0.3
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)OC(C)C)cc21
InChIKey: LCGBKYAJFCQAAP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 395.54, ALogP 6.49, HBA 4, HBD 0, PSA 40.46, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: NYUBSZCKSGQPEM-IZZDOVSWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 479.77, ALogP 6.44, HBA 4, HBD 2, PSA 66.91, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccccc1Br)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: RCKUPYHQCFJMHW-DHZHZOJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 524.22, ALogP 6.55, HBA 4, HBD 2, PSA 66.91, QED 0.29
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)cc1
InChIKey: VQWBPRFGLQGDAV-KPKJPENVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 475.35, ALogP 5.8, HBA 5, HBD 2, PSA 76.14, QED 0.35
Compound (SMILES): CC(C)=CCc1cc(-c2coc3c(C(C=C(C)C)c4cc(-c5coc6cc(O)cc(O)c6c5=O)ccc4O)c(O)cc(O)c3c2=O)ccc1O
InChIKey: HCKWMBTVENMFOU-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum Enoyl-ACP reductase using crotonyl-CoA as substrate peincubated for 5 mins measured after 10 mins of substrate addition by UV-vis spectrophotometry
Measurement: IC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 674.7, ALogP 8.07, HBA 10, HBD 6, PSA 181.8, QED 0.09
Compound (SMILES): Cn1cccc1-c1nc2cc(NC(=O)CCl)ccc2[nH]1
InChIKey: KWXVHHBODBTMPB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1 hrs by luminescence assay
Measurement: IC50 = 12070 nM (pChEMBL 4.920000076293945)
Descriptors: MW 288.74, ALogP 2.75, HBA 3, HBD 2, PSA 62.71, QED 0.73
Compound (SMILES): C(=C/c1c[nH]c2ncccc12)\c1cccnc1
InChIKey: LKEMLXRYKJZZDA-AATRIKPKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 221.26, ALogP 3.13, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): Fc1cccc2[nH]cc(/C=C/c3cccnc3)c12
InChIKey: XIKXBVJXJHYCKV-VOTSOKGWSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 238.26, ALogP 3.87, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): Clc1cccc2[nH]cc(/C=C/c3cccnc3)c12
InChIKey: PLMYYDRJACUMKJ-VOTSOKGWSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 254.72, ALogP 4.39, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): Clc1ccc2[nH]cc(/C=C/c3cccnc3)c2c1
InChIKey: NOZCKAAWPKPCNO-ONEGZZNKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 254.72, ALogP 4.39, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): Brc1ccc2[nH]cc(/C=C/c3cccnc3)c2c1
InChIKey: AMDCEABSRDDRIU-ONEGZZNKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.17, ALogP 4.5, HBA 1, HBD 1, PSA 28.68, QED 0.74
Compound (SMILES): COc1ccc2[nH]cc(/C=C/c3cccnc3)c2c1
InChIKey: KLIFPFJAHHTMDY-SNAWJCMRSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.3, ALogP 3.74, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): Clc1ccc2c(/C=C/c3cccnc3)c[nH]c2c1
InChIKey: PWUSXYHXDCAKDO-ONEGZZNKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 254.72, ALogP 4.39, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): Fc1cccc2c(/C=C/c3cccnc3)c[nH]c12
InChIKey: UEDZSQXLXCINLR-VOTSOKGWSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 238.26, ALogP 3.87, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): Clc1cccc2c(/C=C/c3cccnc3)c[nH]c12
InChIKey: IVKXDSVPJPLQDR-VOTSOKGWSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human purified TDO assessed as formation of kynurenine from N-formylkynurenine preincubated for 10 mins measured after 5 to 20 mins by discontinuous colorimetric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 254.72, ALogP 4.39, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): Brc1cccc2c(/C=C/c3cccnc3)c[nH]c12
InChIKey: VIESEAGWKYFWJX-VOTSOKGWSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 299.17, ALogP 4.5, HBA 1, HBD 1, PSA 28.68, QED 0.74
Compound (SMILES): Fc1ccc2c(/C=C/c3ccccn3)c[nH]c2c1
InChIKey: AEGKYHXHADEAML-GQCTYLIASA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 238.26, ALogP 3.87, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): C/C=C/c1c[nH]c2ccccc12
InChIKey: AWGXNKRWPVTDSL-GORDUTHDSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 157.22, ALogP 3.2, HBA 0, HBD 1, PSA 15.79, QED 0.65
Compound (SMILES): Fc1ccc2c(/C=C/c3ccccc3)c[nH]c2c1
InChIKey: ADCBCNBGSDOIIY-VOTSOKGWSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 237.28, ALogP 4.48, HBA 0, HBD 1, PSA 15.79, QED 0.68
Compound (SMILES): Fc1cccc(/C=C/c2c[nH]c3cc(F)ccc23)c1
InChIKey: OJNMTMUXTRGJMA-SNAWJCMRSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 255.27, ALogP 4.62, HBA 0, HBD 1, PSA 15.79, QED 0.69
Compound (SMILES): COc1cccc(/C=C/c2c[nH]c3cc(F)ccc23)c1
InChIKey: MYJRHNOGJGLUCL-AATRIKPKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 267.3, ALogP 4.49, HBA 1, HBD 1, PSA 25.02, QED 0.74
Compound (SMILES): N#Cc1cccc(/C=C/c2c[nH]c3cc(F)ccc23)c1
InChIKey: LVFBMWPYLDKFNS-SNAWJCMRSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 262.29, ALogP 4.35, HBA 1, HBD 1, PSA 39.58, QED 0.73
Compound (SMILES): O=[N+]([O-])c1cccc(/C=C/c2c[nH]c3cc(F)ccc23)c1
InChIKey: UAKGRSXHHBIFQY-SNAWJCMRSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 282.27, ALogP 4.39, HBA 2, HBD 1, PSA 58.93, QED 0.57
Compound (SMILES): N#C/C=C/c1c[nH]c2ccccc12
InChIKey: GQCABHQDRZQIOP-ONEGZZNKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 168.2, ALogP 2.7, HBA 1, HBD 1, PSA 39.58, QED 0.65
Compound (SMILES): N#C/C=C\c1c[nH]c2ccccc12
InChIKey: GQCABHQDRZQIOP-ARJAWSKDSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 168.2, ALogP 2.7, HBA 1, HBD 1, PSA 39.58, QED 0.65
Compound (SMILES): N#C/C=C/c1c[nH]c2cc(F)ccc12
InChIKey: PXZIHGFKKGMRNQ-OWOJBTEDSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 186.19, ALogP 2.84, HBA 1, HBD 1, PSA 39.58, QED 0.68
Compound (SMILES): C(=C/c1c[nH]c2ccccc12)\c1nnn[nH]1
InChIKey: YLHZVTMUYKFTNE-AATRIKPKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 211.23, ALogP 1.85, HBA 3, HBD 2, PSA 70.25, QED 0.68
Compound (SMILES): Fc1ccc2c(/C=C/c3nnn[nH]3)c[nH]c2c1
InChIKey: JDBSZVDIUIRSDG-DAFODLJHSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 in P815 clone 6 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 229.22, ALogP 1.99, HBA 3, HBD 2, PSA 70.25, QED 0.71
Compound (SMILES): COC(=O)/C=C/c1c[nH]c2cc(F)ccc12
InChIKey: CKXVPLTXKONPSQ-GORDUTHDSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 219.22, ALogP 2.49, HBA 2, HBD 1, PSA 42.09, QED 0.62
Compound (SMILES): O=C(O)/C=C/c1c[nH]c2cc(F)ccc12
InChIKey: ZJQAEZVFMQFBPD-DAFODLJHSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 205.19, ALogP 2.4, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): OC/C=C/c1c[nH]c2cc(F)ccc12
InChIKey: OBZYXKUTLPNAOX-OWOJBTEDSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 191.21, ALogP 2.31, HBA 1, HBD 2, PSA 36.02, QED 0.75
Compound (SMILES): N#C/C(=C\c1c[nH]c2cc(F)ccc12)c1ccccc1
InChIKey: LGADBOQXTUFTLP-MDWZMJQESA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 262.29, ALogP 4.37, HBA 1, HBD 1, PSA 39.58, QED 0.68
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1c[nH]c2cc(F)ccc12
InChIKey: FEBZIDUDFVQQJL-WEVVVXLNSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 258.25, ALogP 2.78, HBA 3, HBD 1, PSA 65.88, QED 0.52
Compound (SMILES): N#C/C(=C\c1c[nH]c2cc(F)ccc12)C(=O)O
InChIKey: JONAYMMCHYGONJ-XVNBXDOJSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 230.2, ALogP 2.3, HBA 2, HBD 2, PSA 76.88, QED 0.61
Compound (SMILES): O=C(O)C(=Cc1c[nH]c2cc(F)ccc12)C(=O)O
InChIKey: YABYWBVLDCDXDQ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 249.2, ALogP 1.86, HBA 2, HBD 3, PSA 90.39, QED 0.44
Compound (SMILES): c1cncc(CCc2c[nH]c3ccccc23)c1
InChIKey: PHSMWONUYCOJFC-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 222.29, ALogP 3.35, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): C(#Cc1c[nH]c2ccccc12)c1cccnc1
InChIKey: RJDQEUGUODPOCT-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 218.26, ALogP 2.96, HBA 1, HBD 1, PSA 28.68, QED 0.58
Compound (SMILES): COc1ccccc1/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: KDDYLGLHDRAPQM-FMIVXFBMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 = 7710 nM (pChEMBL 5.110000133514404)
Descriptors: MW 475.35, ALogP 5.8, HBA 5, HBD 2, PSA 76.14, QED 0.35
Compound (SMILES): COc1cccc(/C=C/C(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)c1
InChIKey: OUZQVQHGGMRONQ-DHZHZOJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 475.35, ALogP 5.8, HBA 5, HBD 2, PSA 76.14, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: RGEWUMWJBBATJD-IZZDOVSWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 490.32, ALogP 5.7, HBA 6, HBD 2, PSA 110.05, QED 0.2
Compound (SMILES): O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: QKMIUXGTOIHPPR-DHZHZOJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 490.32, ALogP 5.7, HBA 6, HBD 2, PSA 110.05, QED 0.2
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: HRHPFAVRIJPTSA-FMIVXFBMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 400.87, ALogP 5.68, HBA 4, HBD 2, PSA 66.91, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: MVMLCLYEVJGFBY-IZZDOVSWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 479.77, ALogP 6.44, HBA 4, HBD 2, PSA 66.91, QED 0.32
Compound (SMILES): COc1cccc(/C=C/C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)c1
InChIKey: MXWGKWRQLRKZLP-DHZHZOJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 430.9, ALogP 5.69, HBA 5, HBD 2, PSA 76.14, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccs1)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: QCXGPXCCRSBZGD-VQHVLOKHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR kinase cytoplasmic domain (unknown origin) expressed in baculovirus expression vector-infected insect sf9 cells assessed as level of autophosphorylation after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 406.9, ALogP 5.74, HBA 5, HBD 2, PSA 66.91, QED 0.41
Compound (SMILES): O=C(/C=C/c1cccc2ccccc12)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: NCMDSXDEOSWHRY-SDNWHVSQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 450.93, ALogP 6.83, HBA 4, HBD 2, PSA 66.91, QED 0.29
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: OYWHHNUCYFWUFD-IZZDOVSWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 445.87, ALogP 5.59, HBA 6, HBD 2, PSA 110.05, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: OGBITBQPCUFYIP-DHZHZOJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 445.87, ALogP 5.59, HBA 6, HBD 2, PSA 110.05, QED 0.23
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: UISDQRXQWZRAAA-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 490.32, ALogP 5.7, HBA 6, HBD 2, PSA 110.05, QED 0.2
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: GTTPNTBBUDXSMN-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR expressed in baculovirus infected Sf9 cells after 1 hr by DELFIA/time-resolved fluorimetry assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 445.87, ALogP 5.59, HBA 6, HBD 2, PSA 110.05, QED 0.23
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC=O
InChIKey: UZXKSNXOPFPOKK-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 252.44, ALogP 5.83, HBA 1, HBD 0, PSA 17.07, QED 0.22
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(=O)C(N)=O
InChIKey: IRAGOFPCHGZDIG-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 295.47, ALogP 4.69, HBA 2, HBD 1, PSA 60.16, QED 0.27
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(=O)C(=O)OCC
InChIKey: ZNKONDBMFMTQPD-QXMHVHEDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 324.5, ALogP 5.77, HBA 3, HBD 0, PSA 43.37, QED 0.16
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(=O)C(F)(F)F
InChIKey: PUZGMLZCXMESTR-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 320.44, ALogP 6.77, HBA 1, HBD 0, PSA 17.07, QED 0.25
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nccn1C
InChIKey: AIOVJFCCVQYLDG-KHPPLWFESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as conversion [14]C-oleamide to oleic acid
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 346.56, ALogP 6.64, HBA 3, HBD 0, PSA 34.89, QED 0.19
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)C1=NCCO1
InChIKey: DOIKYUKRTMFVOE-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as conversion [14]C-oleamide to oleic acid
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 335.53, ALogP 6.02, HBA 3, HBD 0, PSA 38.66, QED 0.26
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nc2cnccc2o1
InChIKey: RJCHLXRZOJSMHH-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as conversion [14]C-oleamide to oleic acid
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 384.56, ALogP 7.44, HBA 4, HBD 0, PSA 55.99, QED 0.17
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nc2cccnc2o1
InChIKey: ZWVJENCSDSZVOS-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as conversion [14]C-oleamide to oleic acid
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 384.56, ALogP 7.44, HBA 4, HBD 0, PSA 55.99, QED 0.17
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1nc2ncccc2o1
InChIKey: UNZNYQHXZXEVJK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 386.58, ALogP 7.67, HBA 4, HBD 0, PSA 55.99, QED 0.21
Compound (SMILES): N[C@@H](Cn1c(=O)[nH]c(=O)c2cscc21)C(=O)O
InChIKey: NDLMMSHJCJLPSY-YFKPBYRVSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]SYM2081 from rat GluK3 expressed in Sf9 cells
Measurement: Ki = 1022 nM (pChEMBL 5.989999771118164)
Descriptors: MW 255.25, ALogP -0.84, HBA 6, HBD 3, PSA 118.18, QED 0.66
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCOCCOCCc3cccc4ccccc34)c2s1
InChIKey: BYUSHVMTXZIAER-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to adrenergic beta1 receptor
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 482.6, ALogP 3.74, HBA 7, HBD 4, PSA 103.81, QED 0.22
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3ccccc3)c2s1
InChIKey: FMRMQJKRHKYSLD-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to adrenergic beta1 receptor
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 447.63, ALogP 2.87, HBA 7, HBD 5, PSA 97.38, QED 0.26
Compound (SMILES): CCc1ccc(CCNCCCSCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: PMJJWQOFHOTBIY-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to adrenergic beta1 receptor
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 475.68, ALogP 3.44, HBA 7, HBD 5, PSA 97.38, QED 0.23
Compound (SMILES): CCOc1ccc(CCNCCCSCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: LWKNIOKRJFVQBE-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to adrenergic beta1 receptor
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 491.68, ALogP 3.27, HBA 8, HBD 5, PSA 106.61, QED 0.21
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3cccc(C(F)(F)F)c3)c2s1
InChIKey: FKVLSJZELYFVGN-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as stimulation of cAMP accumulation after 60 mins
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 515.62, ALogP 3.89, HBA 7, HBD 5, PSA 97.38, QED 0.22
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3cccc(Cl)c3)c2s1
InChIKey: HZLLPPSEGLYDSB-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to adrenergic beta1 receptor
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 482.07, ALogP 3.53, HBA 7, HBD 5, PSA 97.38, QED 0.24
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3ccccc3Cl)c2s1
InChIKey: OSNANICDBBZIMG-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to adrenergic beta1 receptor
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 482.07, ALogP 3.53, HBA 7, HBD 5, PSA 97.38, QED 0.24
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3cccc(Cl)c3Cl)c2s1
InChIKey: PEVWKBRNDRRBCW-SFHVURJKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to adrenergic beta1 receptor
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 516.52, ALogP 4.18, HBA 7, HBD 5, PSA 97.38, QED 0.22
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCC[S+]([O-])CCCNCCc3cccc(Cl)c3)c2s1
InChIKey: HOMVMHUTJCEUHF-LSJBEEMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to adrenergic beta1 receptor
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 498.07, ALogP 2.54, HBA 7, HBD 5, PSA 120.44, QED 0.18
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCS(=O)(=O)CCCNCCc3cccc(Cl)c3)c2s1
InChIKey: HMSZGAMZVAVPLW-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as stimulation of cAMP accumulation after 60 mins
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 514.07, ALogP 2.21, HBA 8, HBD 5, PSA 131.52, QED 0.22
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCOCCCNCCc3cccc(Cl)c3)c2s1
InChIKey: SWIWUIRVOIOIIY-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to adrenergic beta1 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 466, ALogP 2.81, HBA 7, HBD 5, PSA 106.61, QED 0.25
Compound (SMILES): Cc1c(CCN2CCOCC2)c2cc(OCC[18F])ccc2n1C(=O)c1cccc(Cl)c1Cl
InChIKey: MUXUBRNSJROXHS-FMLNDMEQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hrs by beta counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 479.38, ALogP 5.17, HBA 5, HBD 0, PSA 43.7, QED 0.47
Compound (SMILES): Cc1c(CCN2CCOCC2)c2cc(O[11CH3])ccc2n1C(=O)c1cccc(Cl)c1Cl
InChIKey: FSFZRNZSZYDVLI-JVVVGQRLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human cannabinoid CB1 receptor
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 447.36, ALogP 4.83, HBA 5, HBD 0, PSA 43.7, QED 0.56
Compound (SMILES): COc1ccc2c(=O)n(-c3ccc(Cl)cc3)sc2c1
InChIKey: QVARFNHCTDWHGS-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Covalent inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli using 4-hydroxyphenyl pyruvic acid as substrate assessed as borate-enol complex formation incubated for 30 mins followed substrate addition by microplate reader
Measurement: Ki = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 291.76, ALogP 3.71, HBA 4, HBD 0, PSA 31.23, QED 0.72
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCSCCNCCc3cccc(Cl)c3)c2s1
InChIKey: JNRWMDWBIFENSQ-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to adrenergic beta1 receptor
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 482.07, ALogP 3.53, HBA 7, HBD 5, PSA 97.38, QED 0.24
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCSCCNCCc3ccccc3Cl)c2s1
InChIKey: GVHLBPYEIBTYRR-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to adrenergic beta1 receptor
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 482.07, ALogP 3.53, HBA 7, HBD 5, PSA 97.38, QED 0.24
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCSCCNCCc3cccc(Cl)c3Cl)c2s1
InChIKey: VSVCCWQJHSJDMV-SFHVURJKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to adrenergic beta1 receptor
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 516.52, ALogP 4.18, HBA 7, HBD 5, PSA 97.38, QED 0.22
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCOCCNCCc3cccc(Cl)c3)c2s1
InChIKey: CQRZBEVGLZUXHH-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to adrenergic beta1 receptor
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 466, ALogP 2.81, HBA 7, HBD 5, PSA 106.61, QED 0.25
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCOCCNCCc3cccc(Cl)c3Cl)c2s1
InChIKey: OOXNTGSMQFBSGF-SFHVURJKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to adrenergic beta1 receptor
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 500.45, ALogP 3.46, HBA 7, HBD 5, PSA 106.61, QED 0.23
Compound (SMILES): CN(CCOCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)CCc1ccccc1
InChIKey: AJVZNDDUZGAVJT-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to adrenergic beta1 receptor
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 445.59, ALogP 2.5, HBA 7, HBD 4, PSA 97.82, QED 0.3
Compound (SMILES): O=c1c2ccc(O)cc2sn1-c1ccc(Cl)cc1
InChIKey: UJDIPPJSPINUAN-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli using 4-hydroxyphenyl pyruvic acid as substrate assessed as borate-enol complex formation incubated for 30 mins followed substrate addition by microplate reader
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 277.73, ALogP 3.41, HBA 4, HBD 1, PSA 42.23, QED 0.74
Compound (SMILES): O=C1C=Cc2occ(C(=O)c3ccccc3)c2C1=O
InChIKey: XCIAJMMAWRCJIV-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli peptide deformylase after 1 hr by fluorescence polarization based competition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.22, ALogP 2.29, HBA 4, HBD 0, PSA 64.35, QED 0.61
Compound (SMILES): COc1ccc(C(=O)c2coc3c2C(=O)C(=O)C=C3)cc1
InChIKey: XSGFARWEAYBHAD-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli peptide deformylase after 1 hr by fluorescence polarization based competition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.25, ALogP 2.3, HBA 5, HBD 0, PSA 73.58, QED 0.64
Compound (SMILES): COc1ccc(C(=O)c2coc3c2C(=O)C(=O)C(Cl)=C3)cc1
InChIKey: GTQAMSGDXJLAGF-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli peptide deformylase after 1 hr by fluorescence polarization based competition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.7, ALogP 2.86, HBA 5, HBD 0, PSA 73.58, QED 0.64
Compound (SMILES): COc1ccc(C(=O)c2coc3c2C(=O)C(=O)C(Br)=C3)cc1
InChIKey: RYPMRLNFYNXBMQ-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli peptide deformylase after 1 hr by fluorescence polarization based competition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.15, ALogP 3.02, HBA 5, HBD 0, PSA 73.58, QED 0.62
Compound (SMILES): COc1ccc(C(=O)c2coc3c2C(=O)C(=O)C=C3Cl)cc1
InChIKey: MMYSJQIRNWEJRM-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli peptide deformylase after 1 hr by fluorescence polarization based competition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.7, ALogP 2.86, HBA 5, HBD 0, PSA 73.58, QED 0.64
Compound (SMILES): COc1ccc(C(=O)c2coc3c2C(=O)C(=O)C=C3Br)cc1
InChIKey: CURNKIZNEGIKFB-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli peptide deformylase after 1 hr by fluorescence polarization based competition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.15, ALogP 3.02, HBA 5, HBD 0, PSA 73.58, QED 0.62
Compound (SMILES): O=C1C(=O)c2c(C(=O)c3ccccc3)coc2C(Cl)=C1Cl
InChIKey: FUJCUMFDIBPZES-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli peptide deformylase after 1 hr by fluorescence polarization based competition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.12, ALogP 3.42, HBA 4, HBD 0, PSA 64.35, QED 0.63
Compound (SMILES): COc1ccc(C(=O)c2coc3c2C(=O)C(=O)C(Cl)=C3Cl)cc1
InChIKey: BKVXGJCTWAKQFA-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli peptide deformylase after 1 hr by fluorescence polarization based competition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.14, ALogP 3.43, HBA 5, HBD 0, PSA 73.58, QED 0.63
Compound (SMILES): COc1ccc(C(=O)c2coc3c2C(=O)C(=O)C(Br)=C3Br)cc1
InChIKey: PTZKWRAVNDBYHY-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli peptide deformylase after 1 hr by fluorescence polarization based competition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.04, ALogP 3.74, HBA 5, HBD 0, PSA 73.58, QED 0.54
Compound (SMILES): COc1ccc(C(=O)c2coc3c2C(=O)C(=O)C(Cl)=C3Cl)cc1OC
InChIKey: BQTUQQHIXRSNKZ-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli peptide deformylase after 1 hr by fluorescence polarization based competition assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 381.17, ALogP 3.44, HBA 6, HBD 0, PSA 82.81, QED 0.6