lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2ccccc12
InChIKey: LSKQRMBPLLMJRR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 30 mins by colorimetric assay
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 290.24, ALogP 3.61, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1
InChIKey: VWTRBKIMTDCGDL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Hoechst 33342 preincubated for 30 mins before Hoechst 33342 addition measured after 120 mins by fluorescence assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 302.33, ALogP 4.62, HBA 3, HBD 0, PSA 39.44, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1OC
InChIKey: QDZQDIUUJDAORK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of pheophorbide-A preincubated for 30 mins before pheophorbide-A addition measured after 120 mins by flow cytometry
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 332.36, ALogP 4.63, HBA 4, HBD 0, PSA 48.67, QED 0.51
Compound (SMILES): COc1ccc(-c2oc3c(ccc4ccccc43)c(=O)c2OC)cc1OC
InChIKey: JNZVLQLHSXVIDH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Hoechst 33342 preincubated for 30 mins before Hoechst 33342 addition measured after 120 mins by fluorescence assay
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 362.38, ALogP 4.64, HBA 5, HBD 0, PSA 57.9, QED 0.5
Compound (SMILES): O=C(CN1CCN(CCO)CC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12
InChIKey: QPJUVRIRYLMERM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 598.73, ALogP 4.21, HBA 9, HBD 2, PSA 98.49, QED 0.29
Compound (SMILES): CN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: DYJWAINZWLNTNQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.7, ALogP 4.85, HBA 8, HBD 1, PSA 78.26, QED 0.32
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3cccc(-c4nnn[nH]4)c3)c2c1
InChIKey: NDVGJTJBERLSGL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 382.34, ALogP 1.23, HBA 8, HBD 2, PSA 146, QED 0.44
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccccc3)c2c1
InChIKey: KJCUSTLTHCEPIZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 314.3, ALogP 2.05, HBA 5, HBD 1, PSA 91.54, QED 0.54
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1)c1ccccc1
InChIKey: LZLQWVSFCFCTJH-NJDAHSKKSA-N
Target: Microtubule-associated serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60307
Assay: Inhibition of MAST3 in human HuH7 cell lysates
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 443.55, ALogP 4.48, HBA 6, HBD 3, PSA 91.55, QED 0.41
Compound (SMILES): O=C(N[C@H](CO)c1ccccc1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1
InChIKey: KLRKVNKANBJQPN-SFHLNBCPSA-N
Target: Microtubule-associated serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60307
Assay: Inhibition of MAST3 in human HuH7 cell lysates
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 445.52, ALogP 3.06, HBA 7, HBD 4, PSA 111.78, QED 0.36
Compound (SMILES): CCc1ccc(-c2nc3c(=O)n(C)c(=O)nc-3n(C)n2)cc1
InChIKey: VLPQNEWDWXCJON-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 297.32, ALogP 0.6, HBA 7, HBD 0, PSA 82.67, QED 0.69
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cc2cnccc2[nH]1
InChIKey: DPYKXHOJAOLOOC-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 mins before substrate addition measured after 30 mins by mass spectrometry-based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 427.43, ALogP 3.6, HBA 4, HBD 2, PSA 91.92, QED 0.51
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2nccn2c1
InChIKey: XRDVXQQZLHVEQZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human PC3 cells assessed as reduction in NAD level after 48 hrs by mass spectrometry
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 427.43, ALogP 3.38, HBA 5, HBD 1, PSA 80.54, QED 0.53
Compound (SMILES): Oc1ccc2ccc(-c3cccnc3)c(Cl)c2c1
InChIKey: APSAUQSMWXXDST-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 255.7, ALogP 4.26, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): COc1ccc2ccc(-c3cccnc3)c(F)c2c1
InChIKey: NVRWXGKJXOBEQC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 253.28, ALogP 4.05, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): Oc1ccc2ccc(-c3cccnc3)c(F)c2c1
InChIKey: NVDJGCDUAXDWHH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 239.25, ALogP 3.75, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): COc1ccc2ccc(-c3cccnc3)c(Cl)c2c1F
InChIKey: HXMFOYHQXLDGBG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 287.72, ALogP 4.7, HBA 2, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): Oc1ccc2ccc(-c3cccnc3)c(Cl)c2c1F
InChIKey: JSKZNFLNBMGDAF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 273.69, ALogP 4.4, HBA 2, HBD 1, PSA 33.12, QED 0.71
Compound (SMILES): COc1ccc2ccc(-c3cncc(F)c3)c(Cl)c2c1
InChIKey: RPIYHUIWRDPDMU-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 287.72, ALogP 4.7, HBA 2, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): Oc1ccc2ccc(-c3cncc(F)c3)c(Cl)c2c1
InChIKey: JCEKIEMNLATOCB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 273.69, ALogP 4.4, HBA 2, HBD 1, PSA 33.12, QED 0.71
Compound (SMILES): COc1cncc(-c2ccc3ccc(OC)cc3c2Cl)c1
InChIKey: VEDXLNFHAQEVMU-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 299.76, ALogP 4.57, HBA 3, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): COc1cncc(-c2ccc3ccc(O)cc3c2Cl)c1
InChIKey: MOMSGXYFDHLLKW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 285.73, ALogP 4.27, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): COc1ccc2ccc(-c3cncc(O)c3)c(Cl)c2c1
InChIKey: JDZSWHXANGNAGO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 285.73, ALogP 4.27, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): Oc1cncc(-c2ccc3ccc(O)cc3c2Cl)c1
InChIKey: CFXIOEDBHCGEDY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 271.7, ALogP 3.97, HBA 3, HBD 2, PSA 53.35, QED 0.7
Compound (SMILES): COc1ccc2ccc(-c3cncnc3)c(Cl)c2c1
InChIKey: XHTUSXVMRHUIGE-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 270.72, ALogP 3.96, HBA 3, HBD 0, PSA 35.01, QED 0.71
Compound (SMILES): Oc1ccc2ccc(-c3cncnc3)c(Cl)c2c1
InChIKey: LUGXRTWVGQQQDE-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 256.69, ALogP 3.66, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): COc1ccc2ccc(-c3cncc4ccccc34)c(Cl)c2c1
InChIKey: MCOVGPFVWGBXTJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 319.79, ALogP 5.72, HBA 2, HBD 0, PSA 22.12, QED 0.47
Compound (SMILES): Oc1ccc2ccc(-c3cncc4ccccc34)c(Cl)c2c1
InChIKey: CUWBTTOKHGCTNW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 305.76, ALogP 5.41, HBA 2, HBD 1, PSA 33.12, QED 0.51
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(F)cc2)n1
InChIKey: DSFLBGZXRVTGEA-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1 delta (unknown origin) using PLSRTLpSVASLPGL as substrate after 60 mins by microplate reader analysis
Measurement: IC50 = 48.1 nM (pChEMBL 7.320000171661377)
Descriptors: MW 253.28, ALogP 3.29, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): CNCc1cc(-c2cn(C)nc2-c2ccc(F)cc2)ccn1
InChIKey: UEPOHWWKVBWCFV-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1 epsilon (unknown origin) using PLSRTLpSVASLPGL as substrate after 85 mins by microplate reader analysis
Measurement: IC50 = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 296.35, ALogP 3.01, HBA 4, HBD 1, PSA 42.74, QED 0.8
Compound (SMILES): Cn1cc(-c2ccnc3c2OCCNC3)c(-c2ccc(F)cc2)n1
InChIKey: RDUXJEGWTNOYDA-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1 epsilon (unknown origin) using PLSRTLpSVASLPGL as substrate after 85 mins by microplate reader analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 324.36, ALogP 2.77, HBA 5, HBD 1, PSA 51.97, QED 0.79
Compound (SMILES): Cn1cc(-c2ccnc(C3COCCN3)c2)c(-c2ccc(F)cc2)n1
InChIKey: ZVSNVLKUNCNJEG-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1 epsilon (unknown origin) using PLSRTLpSVASLPGL as substrate after 85 mins by microplate reader analysis
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 338.39, ALogP 2.95, HBA 5, HBD 1, PSA 51.97, QED 0.8
Compound (SMILES): c1ccc(N2CCN(Cc3cccs3)CC2)cc1
InChIKey: ZFJFYIOSTLFWJR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 258.39, ALogP 3.07, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Fc1ccccc1N1CCN(Cc2cccs2)CC1
InChIKey: ABPMRHGOCCQDFC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.38, ALogP 3.21, HBA 3, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Clc1ccccc1N1CCN(Cc2cccs2)CC1
InChIKey: XKJCYPAWMASKGX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor
Measurement: Ki = 2179 nM (pChEMBL 5.659999847412109)
Descriptors: MW 292.84, ALogP 3.72, HBA 3, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Clc1cccc(N2CCN(Cc3cccs3)CC2)c1Cl
InChIKey: BPQYPRDZEFGRKD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor
Measurement: Ki = 1545 nM (pChEMBL 5.809999942779541)
Descriptors: MW 327.28, ALogP 4.38, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2cccs2)CC1
InChIKey: HDONYUOCHXODQS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 302.44, ALogP 3.47, HBA 4, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): Oc1ccccc1N1CCN(Cc2cccs2)CC1
InChIKey: OCLCIUHCAHLFPM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 274.39, ALogP 2.78, HBA 4, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): Fc1ccc(N2CCN(Cc3cccs3)CC2)cc1
InChIKey: WRHLCVDDLDKASN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.38, ALogP 3.21, HBA 3, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Clc1ccc(N2CCN(Cc3cccs3)CC2)cc1
InChIKey: HRSTWOYEDHKWAG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 292.84, ALogP 3.72, HBA 3, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Clc1ccc(N2CCN(Cc3cccs3)CC2)cc1Cl
InChIKey: JKFIWLJVMRKLFE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor
Measurement: Ki = 1593 nM (pChEMBL 5.800000190734863)
Descriptors: MW 327.28, ALogP 4.38, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Oc1ccc(N2CCN(Cc3cccs3)CC2)cc1
InChIKey: UCIZFJJDTYKVFG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor
Measurement: Ki = 2167 nM (pChEMBL 5.659999847412109)
Descriptors: MW 274.39, ALogP 2.78, HBA 4, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2cccnc2)CC1
InChIKey: CNFWITKOFBJCHE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 297.4, ALogP 2.8, HBA 4, HBD 0, PSA 28.6, QED 0.85
Compound (SMILES): Clc1cccc(N2CCN(Cc3cccnc3)CC2)c1Cl
InChIKey: QQOOJNNFPCENEO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 322.24, ALogP 3.71, HBA 3, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2cccc3ccccc23)CC1
InChIKey: YPOPWNSAWBPGOR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 346.47, ALogP 4.56, HBA 3, HBD 0, PSA 15.71, QED 0.67
Compound (SMILES): Clc1cccc(N2CCN(Cc3cccc4ccccc34)CC2)c1Cl
InChIKey: OJVGHPDSXXGXQT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor
Measurement: Ki = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 371.31, ALogP 5.47, HBA 2, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2csc3ccccc23)CC1
InChIKey: IQRVICMQFUJBJE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 352.5, ALogP 4.62, HBA 4, HBD 0, PSA 15.71, QED 0.67
Compound (SMILES): Clc1cccc(N2CCN(Cc3csc4ccccc34)CC2)c1Cl
InChIKey: BLVKQYQCYGVTBD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor
Measurement: Ki = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 377.34, ALogP 5.53, HBA 3, HBD 0, PSA 6.48, QED 0.59
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2ccccc2)CC1
InChIKey: KTLQFDSKYMSRAD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 296.41, ALogP 3.41, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): Clc1cccc(N2CCN(Cc3ccccc3)CC2)c1Cl
InChIKey: OUFIPQCJZNQOMQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 321.25, ALogP 4.32, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: PFALMGBZVKYODL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor
Measurement: Ki = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 31.5, QED 0.77
Compound (SMILES): Clc1cccc(N2CCN(Cc3c[nH]c4ccccc34)CC2)c1Cl
InChIKey: SVSNQBMLUDOWHS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor
Measurement: Ki = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 360.29, ALogP 4.8, HBA 2, HBD 1, PSA 22.27, QED 0.73
Compound (SMILES): c1nc(N2CCC3(CCCCN3)CC2)c2nc[nH]c2n1
InChIKey: SLPPJSSITOXUMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 (unknown origin) by microfluidic mobility shift assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 272.36, ALogP 1.47, HBA 5, HBD 2, PSA 69.73, QED 0.82
Compound (SMILES): c1nc(N2CCC3(CCCNC3)CC2)c2nc[nH]c2n1
InChIKey: ZXMGQAIKNOIWHC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN (unknown origin) by microfluidic mobility shift assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 272.36, ALogP 1.32, HBA 5, HBD 2, PSA 69.73, QED 0.82
Compound (SMILES): COc1c(C(=O)N[C@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)nc(Cl)c2ccccc12
InChIKey: POSDXXHDYYVBFA-OZKNTWEWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Partial agonist activity at mouse KOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 562.07, ALogP 3.97, HBA 7, HBD 3, PSA 104.15, QED 0.41
Compound (SMILES): Cc1cc(C2=C(c3ccc(F)cc3)C(=O)NC2C)cc2c1OCC(=O)N2
InChIKey: DBJLPZIAKOMATO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-Dexamethasone human GR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 352.37, ALogP 2.89, HBA 3, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): CN(C)c1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2
InChIKey: RVJIQAYFTOPTKK-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from dog Grp94 after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 442.59, ALogP 3.6, HBA 9, HBD 2, PSA 90.46, QED 0.54
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)nc2)n1-c1cccc(C#N)c1C
InChIKey: DAAWESBJYLHFAS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 365.44, ALogP 4.74, HBA 5, HBD 0, PSA 67.39, QED 0.52
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(Cl)cc3)C2)nc1C
InChIKey: FZGNWTQJSVKAPD-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) expressed in CHO cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 476.94, ALogP 2.17, HBA 8, HBD 1, PSA 129.46, QED 0.6
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3)C2)nc1C
InChIKey: GKUTXOAQZPNFCB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) expressed in CHO cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 460.49, ALogP 1.66, HBA 8, HBD 1, PSA 129.46, QED 0.62
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(C)cc3)C2)nc1C
InChIKey: FIXSKMNOWATHBV-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) expressed in CHO cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 456.52, ALogP 1.83, HBA 8, HBD 1, PSA 129.46, QED 0.62
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C
InChIKey: NEMHKCNXXRQYRF-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity P2Y12 receptor in human washed platelets assessed as inhibition of ADP-induced platelet aggregation after 5 to 90 mins by spectrophotometric analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 470.55, ALogP 2.3, HBA 8, HBD 1, PSA 129.46, QED 0.61
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3)CC2)nc1C
InChIKey: LMMAPNCJSSIUOS-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) expressed in CHO cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 488.54, ALogP 2.44, HBA 8, HBD 1, PSA 129.46, QED 0.59
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(OC)cc3)CC2)nc1C
InChIKey: QSJSWBPRIPCKFT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) expressed in CHO cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 500.58, ALogP 2.31, HBA 9, HBD 1, PSA 138.69, QED 0.54
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(C)cc3)CC2)nc1C
InChIKey: XSAIJRMURHASGT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) expressed in CHO cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 484.58, ALogP 2.61, HBA 8, HBD 1, PSA 129.46, QED 0.59
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3F)CC2)nc1C
InChIKey: AHQASDPCJPXGHL-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) expressed in CHO cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 506.53, ALogP 2.58, HBA 8, HBD 1, PSA 129.46, QED 0.57
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3)C2)nc1C
InChIKey: AOOWVFPXPVQQGP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) expressed in CHO cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 442.5, ALogP 1.52, HBA 8, HBD 1, PSA 129.46, QED 0.64
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)N1Cc2ccncc2C1
InChIKey: BGECQVFGWHCTBJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.47, ALogP 3.14, HBA 4, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)cn1
InChIKey: AXOSMMGWCJFHKI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.48, ALogP 2.84, HBA 5, HBD 1, PSA 92.26, QED 0.72
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)cn1
InChIKey: NMNMXZAMLXAEMU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.47, ALogP 2.12, HBA 6, HBD 2, PSA 118.28, QED 0.68
Compound (SMILES): CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)cn1
InChIKey: GBWFXYVAVDSWDW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.51, ALogP 2.92, HBA 6, HBD 1, PSA 97.19, QED 0.68
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)C2CCN(C3COC3)CC2)cc1)N1Cc2ccncc2C1
InChIKey: PFMSCDXGGGWGEB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.57, ALogP 1.94, HBA 6, HBD 1, PSA 91.84, QED 0.74
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)C2CCN(C3CCOCC3)CC2)cc1)N1Cc2ccncc2C1
InChIKey: QBTMLSOSPORBBU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.62, ALogP 2.72, HBA 6, HBD 1, PSA 91.84, QED 0.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VYUZFKRVLLXBRD-JZIKEGBGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat MOR expressed in HN9.10 cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1184.27
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCC1
InChIKey: KTVJZUAZYBDWSQ-CDFUTJIBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in HN9.10 cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 1224.34
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: OXXARYIRJZWVPQ-IZYRQKRSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in HN9.10 cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1198.3
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: TWBCIHKYFTWYCV-KVJHGWDUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in HN9.10 cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1210.31
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MJOXRJQZLVVZCL-DZGOFYRVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat MOR expressed in HN9.10 cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1000.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CJYLEVUNMXXSAG-ZTNHBREUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in HN9.10 cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 981.99, ALogP 5.13, HBA 9, HBD 8, PSA 233.84, QED 0.04
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NTYJRAGMLUHRNV-DZGOFYRVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat MOR expressed in HN9.10 cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 965.95, ALogP 4.59, HBA 9, HBD 7, PSA 225.05, QED 0.05
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: DSXDZHLLPRAKKT-XCRGKUJJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in HN9.10 cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 925.88, ALogP 3.72, HBA 9, HBD 8, PSA 233.84, QED 0.04
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)O2
InChIKey: MDLAYXJCVDNKAB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 407.47, ALogP 3.15, HBA 6, HBD 1, PSA 93.11, QED 0.67
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4ccc(F)cc4F)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: PSTHAQGLUUIJDB-CHSHITCJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) using poly(Glu,Tyr) as substrate after 30 mins by HTRF assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 621.66, ALogP 7.11, HBA 7, HBD 2, PSA 97.31, QED 0.11
Compound (SMILES): O=C(CN1CCC(C(=O)c2ccc(F)cc2)CC1)NCc1nc2c(c(=O)[nH]1)COCC2
InChIKey: IAGKBCUKKSAKTF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Biochemical Assay: The autoparsylation activity of the TNKS 1/2 or PARP1/2 enzymes was measured by the liquid chromatography-mass spectrometry (LC/MS) detection of nicotinamide as readout. Compound activity in inhibiting the TNKS and PARP autoparsylation was evaluated by IC50 measurements. In the compound screening assays, the reaction is composed of 5 μL of compound in 8-point serial dilutions with concentrations ranging from 0.0086 to 18.75 μM, 20 nM of purified enzyme, and 250 μM of β-NAD+ in the 1× Assay Buffer. After 60 min incubation at room temperature, the reactions were quenched by the addition of 10 μL of 5× quenching solution (20% formic acid and 500 nM [d]-nicotinamide in water). For the background control wells, 10 μL of the 5× quenching solution per well was added prior to the addition of β-NAD+.
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 428.46, ALogP 1.19, HBA 6, HBD 2, PSA 104.39, QED 0.67
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)Cc2cccs2)CC1
InChIKey: SUKHPNUTRMBUST-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Biochemical Assay: The autoparsylation activity of the TNKS 1/2 or PARP1/2 enzymes was measured by the liquid chromatography-mass spectrometry (LC/MS) detection of nicotinamide as readout. Compound activity in inhibiting the TNKS and PARP autoparsylation was evaluated by IC50 measurements. In the compound screening assays, the reaction is composed of 5 μL of compound in 8-point serial dilutions with concentrations ranging from 0.0086 to 18.75 μM, 20 nM of purified enzyme, and 250 μM of β-NAD+ in the 1× Assay Buffer. After 60 min incubation at room temperature, the reactions were quenched by the addition of 10 μL of 5× quenching solution (20% formic acid and 500 nM [d]-nicotinamide in water). For the background control wells, 10 μL of the 5× quenching solution per well was added prior to the addition of β-NAD+.
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 524.62, ALogP 3.17, HBA 7, HBD 1, PSA 95.6, QED 0.46
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2ccccc2)Cc2nc3c(c(=O)[nH]2)COCC3)CC1
InChIKey: JDRRUNIVJVAXBH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Biochemical Assay: The autoparsylation activity of the TNKS 1/2 or PARP1/2 enzymes was measured by the liquid chromatography-mass spectrometry (LC/MS) detection of nicotinamide as readout. Compound activity in inhibiting the TNKS and PARP autoparsylation was evaluated by IC50 measurements. In the compound screening assays, the reaction is composed of 5 μL of compound in 8-point serial dilutions with concentrations ranging from 0.0086 to 18.75 μM, 20 nM of purified enzyme, and 250 μM of β-NAD+ in the 1× Assay Buffer. After 60 min incubation at room temperature, the reactions were quenched by the addition of 10 μL of 5× quenching solution (20% formic acid and 500 nM [d]-nicotinamide in water). For the background control wells, 10 μL of the 5× quenching solution per well was added prior to the addition of β-NAD+.
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 518.59, ALogP 3.11, HBA 6, HBD 1, PSA 95.6, QED 0.46
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2ccccn2)Cc2nc3c(c(=O)[nH]2)COCC3)CC1
InChIKey: NTQHXNALUQPZJR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Biochemical Assay: The autoparsylation activity of the TNKS 1/2 or PARP1/2 enzymes was measured by the liquid chromatography-mass spectrometry (LC/MS) detection of nicotinamide as readout. Compound activity in inhibiting the TNKS and PARP autoparsylation was evaluated by IC50 measurements. In the compound screening assays, the reaction is composed of 5 μL of compound in 8-point serial dilutions with concentrations ranging from 0.0086 to 18.75 μM, 20 nM of purified enzyme, and 250 μM of β-NAD+ in the 1× Assay Buffer. After 60 min incubation at room temperature, the reactions were quenched by the addition of 10 μL of 5× quenching solution (20% formic acid and 500 nM [d]-nicotinamide in water). For the background control wells, 10 μL of the 5× quenching solution per well was added prior to the addition of β-NAD+.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 519.58, ALogP 2.5, HBA 7, HBD 1, PSA 108.49, QED 0.46
Compound (SMILES): CC(C)CN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: GXCGSCMUTWIBEU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Biochemical Assay: The autoparsylation activity of the TNKS 1/2 or PARP1/2 enzymes was measured by the liquid chromatography-mass spectrometry (LC/MS) detection of nicotinamide as readout. Compound activity in inhibiting the TNKS and PARP autoparsylation was evaluated by IC50 measurements. In the compound screening assays, the reaction is composed of 5 μL of compound in 8-point serial dilutions with concentrations ranging from 0.0086 to 18.75 μM, 20 nM of purified enzyme, and 250 μM of β-NAD+ in the 1× Assay Buffer. After 60 min incubation at room temperature, the reactions were quenched by the addition of 10 μL of 5× quenching solution (20% formic acid and 500 nM [d]-nicotinamide in water). For the background control wells, 10 μL of the 5× quenching solution per well was added prior to the addition of β-NAD+.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 484.57, ALogP 2.56, HBA 6, HBD 1, PSA 95.6, QED 0.58
Compound (SMILES): CCCN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: CCVBOAMGJQRBBT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Biochemical Assay: The autoparsylation activity of the TNKS 1/2 or PARP1/2 enzymes was measured by the liquid chromatography-mass spectrometry (LC/MS) detection of nicotinamide as readout. Compound activity in inhibiting the TNKS and PARP autoparsylation was evaluated by IC50 measurements. In the compound screening assays, the reaction is composed of 5 μL of compound in 8-point serial dilutions with concentrations ranging from 0.0086 to 18.75 μM, 20 nM of purified enzyme, and 250 μM of β-NAD+ in the 1× Assay Buffer. After 60 min incubation at room temperature, the reactions were quenched by the addition of 10 μL of 5× quenching solution (20% formic acid and 500 nM [d]-nicotinamide in water). For the background control wells, 10 μL of the 5× quenching solution per well was added prior to the addition of β-NAD+.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 470.55, ALogP 2.32, HBA 6, HBD 1, PSA 95.6, QED 0.6
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)CC2CC2)CC1
InChIKey: ZBJVKCDYVCVOIF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Biochemical Assay: The autoparsylation activity of the TNKS 1/2 or PARP1/2 enzymes was measured by the liquid chromatography-mass spectrometry (LC/MS) detection of nicotinamide as readout. Compound activity in inhibiting the TNKS and PARP autoparsylation was evaluated by IC50 measurements. In the compound screening assays, the reaction is composed of 5 μL of compound in 8-point serial dilutions with concentrations ranging from 0.0086 to 18.75 μM, 20 nM of purified enzyme, and 250 μM of β-NAD+ in the 1× Assay Buffer. After 60 min incubation at room temperature, the reactions were quenched by the addition of 10 μL of 5× quenching solution (20% formic acid and 500 nM [d]-nicotinamide in water). For the background control wells, 10 μL of the 5× quenching solution per well was added prior to the addition of β-NAD+.
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 482.56, ALogP 2.32, HBA 6, HBD 1, PSA 95.6, QED 0.58
Compound (SMILES): COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)COCC4)CC3CC3)CC2)cc1
InChIKey: DYGBNAYFDZEYBA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Biochemical Assay: The autoparsylation activity of the TNKS 1/2 or PARP1/2 enzymes was measured by the liquid chromatography-mass spectrometry (LC/MS) detection of nicotinamide as readout. Compound activity in inhibiting the TNKS and PARP autoparsylation was evaluated by IC50 measurements. In the compound screening assays, the reaction is composed of 5 μL of compound in 8-point serial dilutions with concentrations ranging from 0.0086 to 18.75 μM, 20 nM of purified enzyme, and 250 μM of β-NAD+ in the 1× Assay Buffer. After 60 min incubation at room temperature, the reactions were quenched by the addition of 10 μL of 5× quenching solution (20% formic acid and 500 nM [d]-nicotinamide in water). For the background control wells, 10 μL of the 5× quenching solution per well was added prior to the addition of β-NAD+.
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 494.59, ALogP 2.18, HBA 7, HBD 1, PSA 104.83, QED 0.53
Compound (SMILES): O=C(CCc1ccccc1)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1
InChIKey: LGGOCAASJDCIAZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Biochemical Assay: The autoparsylation activity of the TNKS 1/2 or PARP1/2 enzymes was measured by the liquid chromatography-mass spectrometry (LC/MS) detection of nicotinamide as readout. Compound activity in inhibiting the TNKS and PARP autoparsylation was evaluated by IC50 measurements. In the compound screening assays, the reaction is composed of 5 uL of compound in beta-point serial dilutions with concentrations ranging from 0.0086 to 18.75 uM, 20 nM of purified enzyme, and 250 nM of beta-NAD+ in the 1x Assay Buffer. After 60 min incubation at room temperature, the reactions were quenched by the addition of 10 uL of 5x quenching solution (20% formic acid and 500 nM [d4]-nicotinamide in water). For the background control wells, 10 uL of the 5x quenching solution per well was added prior to the addition of beta-NAD+.
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 409.51, ALogP 3.07, HBA 5, HBD 1, PSA 75.29, QED 0.65
Compound (SMILES): O=C(CCc1ccccc1)N(Cc1ccsc1)Cc1nc2c(c(=O)[nH]1)COCC2
InChIKey: PAYUOEWQFXYUAQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Biochemical Assay: The autoparsylation activity of the TNKS 1/2 or PARP1/2 enzymes was measured by the liquid chromatography-mass spectrometry (LC/MS) detection of nicotinamide as readout. Compound activity in inhibiting the TNKS and PARP autoparsylation was evaluated by IC50 measurements. In the compound screening assays, the reaction is composed of 5 uL of compound in beta-point serial dilutions with concentrations ranging from 0.0086 to 18.75 uM, 20 nM of purified enzyme, and 250 nM of beta-NAD+ in the 1x Assay Buffer. After 60 min incubation at room temperature, the reactions were quenched by the addition of 10 uL of 5x quenching solution (20% formic acid and 500 nM [d4]-nicotinamide in water). For the background control wells, 10 uL of the 5x quenching solution per well was added prior to the addition of beta-NAD+.
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 409.51, ALogP 3.07, HBA 5, HBD 1, PSA 75.29, QED 0.65
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NCC(=O)O)C(c2ccccc2)c2ccccc2)s1
InChIKey: BIHPYGVYKSQDLA-OFVILXPXSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human t-PA
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 533.65, ALogP 2.51, HBA 6, HBD 5, PSA 148.61, QED 0.19
Compound (SMILES): Cl.c1ccc(-c2cccc(Nc3ncnc4cc5c(cc34)OCO5)c2)cc1
InChIKey: LHPLWSQPNALMBZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 341.37, ALogP 4.77, HBA 5, HBD 1, PSA 56.27, QED 0.58
Compound (SMILES): COc1ccc2cc[nH]c2c1OCCNC[C@H]1COc2ccccc2O1
InChIKey: UOWWWPYFAPQMPE-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OHDPAT from 5-HT1A receptor in rat hippocampal membranes after 30 mins
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 354.41, ALogP 2.98, HBA 5, HBD 2, PSA 64.74, QED 0.64
Compound (SMILES): COc1ccc2ccoc2c1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: HLAXELILYCMGLF-RSAXXLAASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OHDPAT from 5-HT1A receptor in rat hippocampal membranes after 30 mins
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 355.39, ALogP 3.25, HBA 6, HBD 1, PSA 62.09, QED 0.66