lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1ccn(-c2cccc(OC(=O)NCCOCCOc3ccccc3)c2)c1
InChIKey: KGNNWMKZDINMCN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 409.44, ALogP 2.76, HBA 6, HBD 2, PSA 104.81, QED 0.5
Compound (SMILES): NC(=O)c1ccn(-c2cccc(OC(=O)NCCOCCOc3ccc(F)cc3)c2)c1
InChIKey: NCBPCGWCZOPCPU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 427.43, ALogP 2.9, HBA 6, HBD 2, PSA 104.81, QED 0.48
Compound (SMILES): NC(=O)c1ccn(-c2cccc(OC(=O)NCCOCCOc3ccccc3F)c2)c1
InChIKey: CZUYWNALWKYAGX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 427.43, ALogP 2.9, HBA 6, HBD 2, PSA 104.81, QED 0.48
Compound (SMILES): NC(=O)c1ccn(-c2cccc(OC(=O)NCCOCCOc3ccc(F)cc3F)c2)c1
InChIKey: HJDXXEYRDCOVRG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 445.42, ALogP 3.04, HBA 6, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): NC(=O)c1ccn(-c2cccc(OC(=O)NCCOCCOc3c(F)cc(F)cc3F)c2)c1
InChIKey: DAPFDYBFBKZHNS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 463.41, ALogP 3.18, HBA 6, HBD 2, PSA 104.81, QED 0.45
Compound (SMILES): NC(=O)c1ccn(-c2cccc(OC(=O)NC3CCCCC3)c2)c1
InChIKey: ZHICKMPQTZIMJO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 327.38, ALogP 3, HBA 4, HBD 2, PSA 86.35, QED 0.9
Compound (SMILES): C#CCCCCCCCCCNC(=O)Oc1cccc(-n2ccc(C(N)=O)c2)c1
InChIKey: BGHOISSVFPEVGX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells for 5 mins by automated patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.5, ALogP 4.42, HBA 4, HBD 2, PSA 86.35, QED 0.41
Compound (SMILES): NC(=O)c1ccn(-c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)c1
InChIKey: ACYWZPXRNUHROM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells for 5 mins by automated patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 4.47, HBA 4, HBD 2, PSA 86.35, QED 0.49
Compound (SMILES): C#CCCCCCCCCCOC(=O)c1ccn(-c2cccc(OC(=O)NCCCC)c2)c1
InChIKey: CWDSLFLGSRBKHU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: IC50 > 70 nM (pChEMBL 7.15500020980835)
Descriptors: MW 452.6, ALogP 6.28, HBA 5, HBD 1, PSA 69.56, QED 0.2
Compound (SMILES): CCCCNC(=O)Oc1cccc(-n2ccc(C(=O)OCCCCCCc3ccccc3)c2)c1
InChIKey: YRAWANSXCSWCST-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 462.59, ALogP 6.33, HBA 5, HBD 1, PSA 69.56, QED 0.24
Compound (SMILES): C#CCCCCCCCCCOC(=O)c1ccn(-c2cccc(OC(=O)NC3CCCCC3)c2)c1
InChIKey: VRHSGEKHROXFBE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.63, ALogP 6.81, HBA 5, HBD 1, PSA 69.56, QED 0.2
Compound (SMILES): O=C(NC1CCCCC1)Oc1cccc(-n2ccc(C(=O)OCCCCCCc3ccccc3)c2)c1
InChIKey: HQIZLFHEKAHXDR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 488.63, ALogP 6.86, HBA 5, HBD 1, PSA 69.56, QED 0.24
Compound (SMILES): C#CCCCCCCCCCOC(=O)c1ccn(-c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)c1
InChIKey: MHXWVPQIDPBFMV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 556.75, ALogP 8.28, HBA 5, HBD 1, PSA 69.56, QED 0.09
Compound (SMILES): CCCCNC(=O)Oc1cccc(-c2oc(C)cc2C(N)=O)c1
InChIKey: YFFFVZUHEZZMNC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 316.36, ALogP 3.24, HBA 4, HBD 2, PSA 94.56, QED 0.8
Compound (SMILES): CCCCNC(=O)Oc1cccc(-c2sc(C)cc2C(N)=O)c1
InChIKey: WNPNSJSUDYLZKJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 332.43, ALogP 3.71, HBA 4, HBD 2, PSA 81.42, QED 0.79
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NC3CCCCC3)c2)o1
InChIKey: FRIRMBNZNAXCNN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: IC50 > 70 nM (pChEMBL 7.15500020980835)
Descriptors: MW 342.4, ALogP 3.78, HBA 4, HBD 2, PSA 94.56, QED 0.88
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NC3CCCCC3)c2)s1
InChIKey: MARQGLPMQPIAJP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 358.46, ALogP 4.24, HBA 4, HBD 2, PSA 81.42, QED 0.86
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)o1
InChIKey: FCEQLURFAJQTRC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells for 5 mins by automated patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.51, ALogP 5.25, HBA 4, HBD 2, PSA 94.56, QED 0.44
Compound (SMILES): CCCCNC(=O)Oc1cccc(-n2ccc(C(N)=O)c2)c1
InChIKey: ZDPMSFHEMKJZPL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 301.35, ALogP 2.46, HBA 4, HBD 2, PSA 86.35, QED 0.8
Compound (SMILES): Cc1cccc2c1O[P@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2
InChIKey: OVLSREDRLCJLHH-ZKDVCIDWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.33, ALogP 2.34, HBA 8, HBD 1, PSA 108.85, QED 0.61
Compound (SMILES): Clc1cccc(N2CCCN(CCCCOc3ccc4scnc4c3)CC2)c1Cl
InChIKey: WYMJRTXYUOPUMF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 450.44, ALogP 5.97, HBA 5, HBD 0, PSA 28.6, QED 0.41
Compound (SMILES): O=c1[nH]c2ccc(OCCCCN3CCC(c4cccc(Cl)c4Cl)CC3)cc2[nH]1
InChIKey: JEZQFKLGYQTDDK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.37, ALogP 5.2, HBA 3, HBD 2, PSA 61.12, QED 0.5
Compound (SMILES): Clc1cccc(N2CCN(CCCOc3ccc4cn[nH]c4c3)CC2)c1Cl
InChIKey: WOXYKTMEOIXZAQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 405.33, ALogP 4.46, HBA 4, HBD 1, PSA 44.39, QED 0.62
Compound (SMILES): O=C1NCCc2ccc(OCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
InChIKey: QXPBZNWEPREKHB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.37, ALogP 3.87, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): O=C1NCCc2ccc(OCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)cc21
InChIKey: IHIMEHQDIJSRNN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 448.39, ALogP 4.26, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)nc2N1
InChIKey: JQSRFMXTGAVHIR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 463.41, ALogP 4.64, HBA 5, HBD 1, PSA 57.7, QED 0.61
Compound (SMILES): O=c1ccc2ccc(OCCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)cc2[nH]1
InChIKey: HWTAZRRAKMJTGD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 460.41, ALogP 5.21, HBA 4, HBD 1, PSA 48.57, QED 0.49
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIKey: IYQPUWHLQQNKOW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.58, ALogP 4.34, HBA 5, HBD 1, PSA 54.04, QED 0.59
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccccc4C(F)(F)F)CC3)cc2N1
InChIKey: NXHZOGJHNYRAGN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 447.5, ALogP 4.57, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): CCOc1cccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)c1
InChIKey: PANOZSYKUFDHOX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 423.56, ALogP 3.95, HBA 5, HBD 1, PSA 54.04, QED 0.62
Compound (SMILES): CCOc1ccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)cc1
InChIKey: QMMMRXVBSGZXCO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 423.56, ALogP 3.95, HBA 5, HBD 1, PSA 54.04, QED 0.62
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCC(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: GHSXGIFSVHMKHZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 447.41, ALogP 5.92, HBA 3, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: NGCKUAWDNUFNBB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 462.42, ALogP 5.25, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): O=C1CCc2ccc(OCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: FZNVIOULNRQSFK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 434.37, ALogP 4.47, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): O=C1CCc2ccc(OC[C@H]3CC[C@H](CN4CCN(c5cccc(Cl)c5Cl)CC4)CC3)cc2N1
InChIKey: CRARFJICFRVCGK-MXVIHJGJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 502.49, ALogP 5.89, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): O=C1CCc2ccc(OCC#CCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: FNZOOYYZKQCPEG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 444.36, ALogP 4.08, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): O=C1CCc2ccc(CO[C@@H]3C[C@H]3CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: JNYBPHZJIUVHES-PGRDOPGGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 460.41, ALogP 4.61, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): O=C1CCc2ccc(Oc3cccc(CN4CCN(c5cccc(Cl)c5Cl)CC4)c3)cc2N1
InChIKey: PULGLQOWTRCVQB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 482.41, ALogP 5.99, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): O=C1CCc2ccc(Oc3ccc(CN4CCN(c5cccc(Cl)c5Cl)CC4)cc3)cc2N1
InChIKey: MCIWPVPYVLZFFO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 482.41, ALogP 5.99, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): O=C1NCCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
InChIKey: VBFRZHYHMOZIEU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 448.39, ALogP 4.26, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3ccc4cn[nH]c4c3)CC2)c1Cl
InChIKey: IKOXHMZXTCWMQE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 419.36, ALogP 4.85, HBA 4, HBD 1, PSA 44.39, QED 0.56
Compound (SMILES): O=c1[nH]c2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2[nH]1
InChIKey: LROJLXGQKUBROL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 435.36, ALogP 4.14, HBA 4, HBD 2, PSA 64.36, QED 0.55
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3ccc4scnc4c3)CC2)c1Cl
InChIKey: JBKITGSPOFFGJB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 436.41, ALogP 5.58, HBA 5, HBD 0, PSA 28.6, QED 0.45
Compound (SMILES): Clc1cccc(C2CCN(CCCCOc3ccc4scnc4c3)CC2)c1Cl
InChIKey: DXXXGJIMFKZHRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 435.42, ALogP 6.64, HBA 4, HBD 0, PSA 25.36, QED 0.39
Compound (SMILES): Clc1cccc(C2CCN(CCCOc3ccc4scnc4c3)CC2)c1Cl
InChIKey: URYZTMIOHYGTNJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 421.39, ALogP 6.25, HBA 4, HBD 0, PSA 25.36, QED 0.44
Compound (SMILES): Clc1cccc(N2CCN(CCCOc3ccc4scnc4c3)CC2)c1Cl
InChIKey: VBHBKXBUHHJVBZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 422.38, ALogP 5.19, HBA 5, HBD 0, PSA 28.6, QED 0.51
Compound (SMILES): Clc1cccc(N2CCCN(CCCOc3ccc4scnc4c3)CC2)c1Cl
InChIKey: QVTRXUDCQFWWGV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 436.41, ALogP 5.58, HBA 5, HBD 0, PSA 28.6, QED 0.47
Compound (SMILES): Cn1cccc1S(=O)(=O)Cc1ccccc1/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: YSCKROBNICXBFG-DEDYPNTBSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Competitive inhibition of recombinant human GSTA1-1 expressed in Escherichia coli BL21 (DE3) using CDNB as substrate
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 383.43, ALogP 3.66, HBA 6, HBD 0, PSA 94.57, QED 0.37
Compound (SMILES): NC(=O)c1cc2cc(Br)c(C(F)(F)F)nc2nc1N
InChIKey: CENBBVPSOFGGNG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.08, ALogP 2.09, HBA 4, HBD 2, PSA 94.89, QED 0.83
Compound (SMILES): COc1nc2nc(N)nc(N)c2nc1C
InChIKey: PBUUVJRZGWWXQU-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD-dependent DNA ligase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 206.21, ALogP -0.1, HBA 7, HBD 2, PSA 112.83, QED 0.67
Compound (SMILES): Nc1cc(-c2nc3ccccc3[nH]2)n[nH]c1=O
InChIKey: WKXGYUANKKYRFY-UHFFFAOYSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus NAD-dependent DNA ligase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 227.23, ALogP 0.9, HBA 4, HBD 3, PSA 100.45, QED 0.57
Compound (SMILES): Cc1cc(-c2cc(=O)[nH]c(NCc3cccc4ccccc34)n2)ccn1
InChIKey: AMPOIPUWOSOMBW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 342.4, ALogP 3.91, HBA 4, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): O=c1cc(-c2cn[nH]c2)nc(NCc2cccc3ccccc23)[nH]1
InChIKey: NXZMZFBQTZXXQV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant His6-tagged PI3K p110alpha expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 62300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 317.35, ALogP 2.93, HBA 4, HBD 3, PSA 86.46, QED 0.54
Compound (SMILES): CN(Cc1cccc2ccccc12)c1cc(N2CCOCC2)nc(=O)[nH]1
InChIKey: BNAXOOIZPLPQLF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant His6-tagged PI3K p110beta expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 350.42, ALogP 2.4, HBA 5, HBD 1, PSA 61.46, QED 0.78
Compound (SMILES): CCN(Cc1cccc2ccccc12)c1cc(N2CCOCC2)nc(=O)[nH]1
InChIKey: YDEVUMKEGWCYPM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant His6-tagged PI3K p110alpha expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 82800 nM (pChEMBL 4.079999923706055)
Descriptors: MW 364.45, ALogP 2.79, HBA 5, HBD 1, PSA 61.46, QED 0.75
Compound (SMILES): O=c1nc(N2CCOCC2)cc(N(Cc2cccc3ccccc23)C2CC2)[nH]1
InChIKey: YYQZBRQEWUBPJJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant His6-tagged PI3K p110alpha expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 376.46, ALogP 2.93, HBA 5, HBD 1, PSA 61.46, QED 0.74
Compound (SMILES): O=c1nc(N2CCOCC2)cc(N(CCO)Cc2cccc3ccccc23)[nH]1
InChIKey: VHHVRHAXPGTSLF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant His6-tagged PI3K p110alpha expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 380.45, ALogP 1.76, HBA 6, HBD 2, PSA 81.69, QED 0.68
Compound (SMILES): O=c1nc(N2CCOCC2)cc(N(CCCO)Cc2cccc3ccccc23)[nH]1
InChIKey: AWIRBEHTBKVPOT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant His6-tagged PI3K p110alpha expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 51500 nM (pChEMBL 4.289999961853027)
Descriptors: MW 394.48, ALogP 2.15, HBA 6, HBD 2, PSA 81.69, QED 0.64
Compound (SMILES): O=c1nc(N2CCOCC2)cc(N(CCCCO)Cc2cccc3ccccc23)[nH]1
InChIKey: MKRMWKWDMTZJOB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant His6-tagged PI3K p110alpha expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 73700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 408.5, ALogP 2.54, HBA 6, HBD 2, PSA 81.69, QED 0.56
Compound (SMILES): CC(O)CN(Cc1cccc2ccccc12)c1cc(N2CCOCC2)nc(=O)[nH]1
InChIKey: ITYRDLOSIWZNFA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant His6-tagged PI3K p110beta expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 394.48, ALogP 2.15, HBA 6, HBD 2, PSA 81.69, QED 0.67
Compound (SMILES): CCC(O)CN(Cc1cccc2ccccc12)c1cc(N2CCOCC2)nc(=O)[nH]1
InChIKey: VJPTWKQSAYIWRD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant His6-tagged PI3K p110beta expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 408.5, ALogP 2.54, HBA 6, HBD 2, PSA 81.69, QED 0.63
Compound (SMILES): O=c1nc(N2CCOCC2)cc(N(Cc2cccc3ccccc23)CC(O)C(F)(F)F)[nH]1
InChIKey: MXWJAQNSLIHCBU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant His6-tagged PI3K p110alpha expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 56900 nM (pChEMBL 4.25)
Descriptors: MW 448.45, ALogP 2.69, HBA 6, HBD 2, PSA 81.69, QED 0.6
Compound (SMILES): CC(C)(CO)CN(Cc1cccc2ccccc12)c1cc(N2CCOCC2)nc(=O)[nH]1
InChIKey: CLYZSTQQUNQUEY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant His6-tagged PI3K p110beta expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 422.53, ALogP 2.78, HBA 6, HBD 2, PSA 81.69, QED 0.61
Compound (SMILES): CN(C)CCN(Cc1cccc2ccccc12)c1cc(N2CCOCC2)nc(=O)[nH]1
InChIKey: GBKPLBZWTHNFQR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant His6-tagged PI3K p110alpha expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 > 83300 nM (pChEMBL 4.078999996185303)
Descriptors: MW 407.52, ALogP 2.33, HBA 6, HBD 1, PSA 64.7, QED 0.65
Compound (SMILES): CN(C)CCCN(Cc1cccc2ccccc12)c1cc(N2CCOCC2)nc(=O)[nH]1
InChIKey: PFMKGJLXDFSFEP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant His6-tagged PI3K p110alpha expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 > 83300 nM (pChEMBL 4.078999996185303)
Descriptors: MW 421.55, ALogP 2.72, HBA 6, HBD 1, PSA 64.7, QED 0.6
Compound (SMILES): C[C@H]1CN(c2cc(N(CCO)Cc3cccc4ccccc34)[nH]c(=O)n2)CCO1
InChIKey: KXFCSDGILURUCG-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K p110beta-mediated AKT phosphorylation at Ser473 in MDA-MB-468 cells after 2 hrs by fluorescence microplate cytometric analysis
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 394.48, ALogP 2.15, HBA 6, HBD 2, PSA 81.69, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2cc(N(CCO)Cc3cccc4ccccc34)[nH]c(=O)n2)CCO1
InChIKey: KXFCSDGILURUCG-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant His6-tagged PI3K p110beta expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.48, ALogP 2.15, HBA 6, HBD 2, PSA 81.69, QED 0.67
Compound (SMILES): Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: IRTDIKMSKMREGO-OAHLLOKOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.46, ALogP 2.71, HBA 7, HBD 2, PSA 96.17, QED 0.67
Compound (SMILES): CC1CN(c2cc(=O)[nH]c(NCc3cccc4ccccc34)n2)CCO1
InChIKey: LEGCWDRQKXHGEB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant His6-tagged PI3K p110alpha expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 350.42, ALogP 2.76, HBA 5, HBD 2, PSA 70.25, QED 0.76
Compound (SMILES): COC1CN(c2cc(=O)[nH]c(NCc3cccc4ccccc34)n2)C1
InChIKey: BZCVRHOXFBPQTG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant His6-tagged PI3K p110alpha expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 82600 nM (pChEMBL 4.079999923706055)
Descriptors: MW 336.4, ALogP 2.37, HBA 5, HBD 2, PSA 70.25, QED 0.75
Compound (SMILES): O=c1cc(N2CCC(O)CC2)nc(NCc2cccc3ccccc23)[nH]1
InChIKey: IOQSVODHVMJTDZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant His6-tagged PI3K p110beta expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 350.42, ALogP 2.5, HBA 5, HBD 3, PSA 81.25, QED 0.67
Compound (SMILES): COC[C@@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OCF)cc2C)c1=O
InChIKey: AYICDFKLBCUUCO-HNNXBMFYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]-o-CRF from CRFR1 in rat frontal cortex after 2 hrs by gamma counter
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 395.86, ALogP 4.16, HBA 6, HBD 1, PSA 65.38, QED 0.73
Compound (SMILES): COC[C@@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OCCF)cc2C)c1=O
InChIKey: UDVJEHYWSILYSV-INIZCTEOSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]-o-CRF from CRFR1 in rat frontal cortex after 2 hrs by gamma counter
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 409.89, ALogP 4.2, HBA 6, HBD 1, PSA 65.38, QED 0.67
Compound (SMILES): COCC(COC)n1cc(Cl)nc(Nc2c(Cl)cc(OC)cc2Cl)c1=O
InChIKey: DZGXOJAQRIHVDT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]-o-CRF from CRFR1 in rat frontal cortex after 2 hrs by gamma counter
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 422.7, ALogP 3.79, HBA 7, HBD 1, PSA 74.61, QED 0.7
Compound (SMILES): COCC(COC)n1cc(Cl)nc(Nc2c(Cl)cc(OCF)cc2Cl)c1=O
InChIKey: KHBKACQRFXJOPI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]-o-CRF from CRFR1 in rat frontal cortex after 2 hrs by gamma counter
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 440.69, ALogP 4.09, HBA 7, HBD 1, PSA 74.61, QED 0.63
Compound (SMILES): COCC(COC)n1cc(Cl)nc(Nc2c(Cl)cc(OCCF)cc2Cl)c1=O
InChIKey: AJSIYBPKKUNKIS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]-o-CRF from CRFR1 in rat frontal cortex after 2 hrs by gamma counter
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 454.71, ALogP 4.13, HBA 7, HBD 1, PSA 74.61, QED 0.58
Compound (SMILES): COCC(COC)n1cc(Br)nc(Nc2c(C)cc(OC)cc2C)c1=O
InChIKey: IMBGHAIDIAWMHT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]-o-CRF from CRFR1 in rat frontal cortex after 2 hrs by gamma counter
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 426.31, ALogP 3.21, HBA 7, HBD 1, PSA 74.61, QED 0.7
Compound (SMILES): COCC(COC)n1cc(Br)nc(Nc2c(C)cc(OCF)cc2C)c1=O
InChIKey: DEUNBWHGEZKYSJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]-o-CRF from CRFR1 in rat frontal cortex after 2 hrs by gamma counter
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 444.3, ALogP 3.51, HBA 7, HBD 1, PSA 74.61, QED 0.64
Compound (SMILES): COCC(COC)n1cc(Br)nc(Nc2cc(C)c(OC)cc2C)c1=O
InChIKey: DCIRCIXQOQYKRB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]-o-CRF from CRFR1 in rat frontal cortex after 2 hrs by gamma counter
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 426.31, ALogP 3.21, HBA 7, HBD 1, PSA 74.61, QED 0.7
Compound (SMILES): CCC(COC)n1nnc2c(Nc3ccc(O[11CH3])cc3C)nc(C)cc21
InChIKey: FZMBHAQCHCEGNN-SFIIULIVSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to CRFR1 by autoradiography
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 355.44, ALogP 3.79, HBA 7, HBD 1, PSA 74.09, QED 0.69
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccc(N(C)[11CH3])nc3)c(C)nn12
InChIKey: QJEURMFEYXHROW-SFIIULIVSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to CRFR1 by autoradiography
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 366.51, ALogP 4.1, HBA 6, HBD 0, PSA 49.56, QED 0.63
Compound (SMILES): COCCN(CCO[11CH3])Cc1cc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12
InChIKey: BJBASETWGBTAER-KTXUZGJCSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to CRFR1 by autoradiography
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 437.37, ALogP 4.41, HBA 6, HBD 0, PSA 51.89, QED 0.5
Compound (SMILES): Cc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](/C=C/C(=O)OCc2nc3cc(Cl)ccc3[nH]2)CCC(N)=O)C(C)C)no1
InChIKey: SDYGSORVDVBEJQ-FKTMETJUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of Coxsackievirus B3 protease 3c using NMA-EALFQGPPVK-DNP as substrate incubated for 5 mins prior to substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 710.16, ALogP 3.18, HBA 9, HBD 5, PSA 211.4, QED 0.09
Compound (SMILES): Cc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](/C=C/C(=O)OCc2ccc3nc[nH]c3c2)CCC(N)=O)C(C)C)no1
InChIKey: MKHBEFQPQRIGNU-DEDBJZBPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of Coxsackievirus B3 protease 3c using NMA-EALFQGPPVK-DNP as substrate incubated for 5 mins prior to substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 675.72, ALogP 2.53, HBA 9, HBD 5, PSA 211.4, QED 0.09
Compound (SMILES): Cc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](/C=C/C(=O)OCc2ccc3cn[nH]c3c2)CCC(N)=O)C(C)C)no1
InChIKey: BFIULEKJMOUYSL-KIUDJDDGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of Coxsackievirus B3 protease 3c using NMA-EALFQGPPVK-DNP as substrate incubated for 5 mins prior to substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 675.72, ALogP 2.53, HBA 9, HBD 5, PSA 211.4, QED 0.09
Compound (SMILES): CC(=O)OC[C@@]1(O)C[C@@]23CC[C@@H]4c5ccoc5CC[C@@]4(C)[C@@H]2CC[C@@H]1C3
InChIKey: PTGGVIKFNQSFBY-WPOGFBIBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.48, ALogP 4.21, HBA 4, HBD 1, PSA 59.67, QED 0.8
Compound (SMILES): COc1cc(/C=C/c2ccccc2)c(CC=C(C)C)c(OC)c1
InChIKey: ANBISURJLGIRCT-VAWYXSNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus C2888 AChE using acetylthiocholine iodide as substrate by Ellman's spectroscopic method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 308.42, ALogP 5.38, HBA 2, HBD 0, PSA 18.46, QED 0.53
Compound (SMILES): CC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccccc1)O2
InChIKey: UOWOIGNEFLTNAW-KRWDZBQOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus C2888 AChE using acetylthiocholine iodide as substrate by Ellman's spectroscopic method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 324.38, ALogP 4.31, HBA 4, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): CC1(C)C=Cc2c(cc3oc(-c4ccccc4)c(O)c(=O)c3c2O)O1
InChIKey: RFRPOLOEORGLAB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus C2888 AChE using acetylthiocholine iodide as substrate by Ellman's spectroscopic method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.34, ALogP 4.06, HBA 5, HBD 2, PSA 79.9, QED 0.7
Compound (SMILES): Oc1cc(/C=C/c2ccccc2)c2ccoc2c1
InChIKey: GKQLNDWPJINYHA-VOTSOKGWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus C2888 AChE using acetylthiocholine iodide as substrate by Ellman's spectroscopic method
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 236.27, ALogP 4.31, HBA 2, HBD 1, PSA 33.37, QED 0.67
Compound (SMILES): O=C(O)C[C@@]1(C(=O)O)O[C@H]1C(=O)O
InChIKey: NEDLLNIZNWRDMG-BBIVZNJYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibition of rat liver ACLY
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 190.11, ALogP -1.23, HBA 4, HBD 3, PSA 124.43, QED 0.47
Compound (SMILES): O=C1C[C@@](O)(C(=O)O)[C@@H](C(=O)O)O1
InChIKey: PFHZIWAVXDSFTB-CVYQJGLWSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibition of rat liver ACLY by fluorimetric analysis
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 190.11, ALogP -1.8, HBA 5, HBD 3, PSA 121.13, QED 0.44
Compound (SMILES): Cc1cc(O)c2c(c1)Cc1cc(O)c(Cl)c(O)c1C2=O
InChIKey: PZAGIHBLFSORGU-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibition of rat liver ACLY
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 290.7, ALogP 2.9, HBA 4, HBD 3, PSA 77.76, QED 0.59
Compound (SMILES): O=C(O)[C@H](O)[C@](O)(C[C@@H](O)CCCCCCc1ccc(Cl)cc1Cl)C(=O)O
InChIKey: FSTNIQHDAAZYDX-DHSIGJKJSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of human recombinant ACLY
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 423.29, ALogP 2.5, HBA 5, HBD 5, PSA 135.29, QED 0.33
Compound (SMILES): Cc1cn(-c2cc(Cl)ccc2CCCCCC[C@H](O)C[C@@](O)(CC(=O)O)C(=O)O)cc1C
InChIKey: BQXXDSCELHRCEA-GBXCKJPGSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of human recombinant ACLY
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 465.97, ALogP 4.28, HBA 5, HBD 4, PSA 119.99, QED 0.33
Compound (SMILES): O=C(O)C[C@](O)(C(=O)O)C(F)(F)C(=O)O
InChIKey: SQDDNXLKKRCUBM-YFKPBYRVSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibition of rat liver ACLY
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 228.1, ALogP -1, HBA 4, HBD 4, PSA 132.13, QED 0.47
Compound (SMILES): O=C(O)C[C@@](O)(C(=O)O)C(F)(F)C(=O)O
InChIKey: SQDDNXLKKRCUBM-RXMQYKEDSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibition of rat liver ACLY
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 228.1, ALogP -1, HBA 4, HBD 4, PSA 132.13, QED 0.47
Compound (SMILES): O=C(O)C[C@](O)(C[C@@H](O)CCCCCn1c(-c2ccccc2)cc2cc(Cl)ccc21)C(=O)O
InChIKey: OXVMIEMWSAKKMG-NBGIEHNGSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of human recombinant ACLY
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 473.95, ALogP 4.56, HBA 5, HBD 4, PSA 119.99, QED 0.29
Compound (SMILES): O=C(O)C[C@](O)(C[C@@H](O)CCCCCn1c2ccccc2c2cc(Cl)ccc21)C(=O)O
InChIKey: KJIAELTUVJBPAN-QMHKHESXSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of human recombinant ACLY
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 447.92, ALogP 4.05, HBA 5, HBD 4, PSA 119.99, QED 0.33
Compound (SMILES): O=C(O)C[C@](O)(C[C@@H](O)CCCCCC1c2ccccc2-c2cc(Cl)ccc21)C(=O)O
InChIKey: NWMCGXXCROFMNW-CXMSQBOWSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of human recombinant ACLY
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 446.93, ALogP 4.44, HBA 4, HBD 4, PSA 115.06, QED 0.38
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)cc2)n1
InChIKey: RSINKZJTTORDAJ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Reversible inhibition of human recombinant FASN ketoreductase site
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 554.61, ALogP 3.13, HBA 9, HBD 4, PSA 185.03, QED 0.25
Compound (SMILES): Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3ccc(-c4ccccc4)o3)C2=O)c1
InChIKey: QGFJVFPBNBXCRV-CPNJWEJPSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Antagonist activity at human recombinant FASN thioesterase domain by fluorogenic assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 386.41, ALogP 4.23, HBA 4, HBD 1, PSA 79.62, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: WOPXTMYICCIEQV-LLINQDLYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Gallus gallus
UniProt: P12276
Assay: Inhibition of chicken liver FASN ketoreductase activity
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 754.89, ALogP -4.09, HBA 11, HBD 12, PSA 374.13, QED 0.02
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cccc3[nH]ccc23)n1
InChIKey: LVUPFSONRUTLLF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.36, ALogP 3.05, HBA 6, HBD 3, PSA 105.4, QED 0.54
Compound (SMILES): COc1ccc(Nc2ncccc2-c2nc(C)nc(N)n2)cn1
InChIKey: XZIRFISMMDAPDH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 309.33, ALogP 1.97, HBA 8, HBD 2, PSA 111.73, QED 0.75
Compound (SMILES): Cc1nc(N)cc(-c2cccnc2Nc2cccc(O)c2)n1
InChIKey: OFOLNFFDYMUPIF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 293.33, ALogP 2.88, HBA 6, HBD 3, PSA 96.95, QED 0.69
Compound (SMILES): Cc1nc(N)cc(-c2cccnc2Nc2cccc3[nH]ncc23)n1
InChIKey: WHJXPQMHEGTMAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.36, ALogP 3.05, HBA 6, HBD 3, PSA 105.4, QED 0.54