lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cnc2sc(S(=O)(=O)c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c2c1
InChIKey: VMHPUGPSEKZVFA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 435.36, ALogP 5.69, HBA 5, HBD 1, PSA 73.05, QED 0.45
Compound (SMILES): Nc1cnc2sc(S(=O)(=O)c3ccc(Cl)cc3)c(-c3cccc(F)c3)c2c1
InChIKey: RCONMEIWONTARI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 418.9, ALogP 5.17, HBA 5, HBD 1, PSA 73.05, QED 0.5
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2ccc(Cl)cc2)c1
InChIKey: GITQYBQQLVYLAK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 443.91, ALogP 5.04, HBA 6, HBD 1, PSA 96.84, QED 0.48
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2cccc(Cl)c2)c1
InChIKey: IBUQVQMKCYQHFD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 443.91, ALogP 5.04, HBA 6, HBD 1, PSA 96.84, QED 0.48
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2ccc(F)cc2)c1
InChIKey: HKVCGIPZYSCZBH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 427.46, ALogP 4.53, HBA 6, HBD 1, PSA 96.84, QED 0.52
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2cccc(F)c2)c1
InChIKey: RNMHRQDNECENMT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 427.46, ALogP 4.53, HBA 6, HBD 1, PSA 96.84, QED 0.52
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2ccccc2F)c1
InChIKey: ZABCDKZHWJTAQM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 427.46, ALogP 4.53, HBA 6, HBD 1, PSA 96.84, QED 0.52
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2ccc(F)c(F)c2)c1
InChIKey: PFMRCTYAQOWVCZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 445.45, ALogP 4.67, HBA 6, HBD 1, PSA 96.84, QED 0.49
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2cc(F)cc(F)c2)c1
InChIKey: WIYRLKFAROLZSB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 445.45, ALogP 4.67, HBA 6, HBD 1, PSA 96.84, QED 0.49
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2cnccc2Cl)c1
InChIKey: SIEMIPOWYQFRNR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 444.9, ALogP 4.44, HBA 7, HBD 1, PSA 109.73, QED 0.5
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2cnccc2F)c1
InChIKey: WQGNEJZKGDKFSF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 428.45, ALogP 3.92, HBA 7, HBD 1, PSA 109.73, QED 0.53
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2ccncc2F)c1
InChIKey: YYLASEMVXCHFMV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 428.45, ALogP 3.92, HBA 7, HBD 1, PSA 109.73, QED 0.53
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1sc2nc(F)ccc2c1-c1ccc(Cl)cc1
InChIKey: CQYXMFSTYRMWPZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 438.33, ALogP 6.24, HBA 4, HBD 0, PSA 47.03, QED 0.36
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1sc2nc(Cl)ccc2c1-c1ccc(Cl)cc1
InChIKey: ZKEJXEGNZQQABY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 454.79, ALogP 6.76, HBA 4, HBD 0, PSA 47.03, QED 0.32
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1sc2nc(O)ccc2c1-c1ccc(Cl)cc1
InChIKey: PUGBISHSNDPGSN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 436.34, ALogP 5.81, HBA 5, HBD 1, PSA 67.26, QED 0.44
Compound (SMILES): Nc1ccc2c(-c3ccc(Cl)cc3)c(S(=O)(=O)c3ccc(Cl)cc3)sc2n1
InChIKey: SQCXCUIINGJFKN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 435.36, ALogP 5.69, HBA 5, HBD 1, PSA 73.05, QED 0.45
Compound (SMILES): N#Cc1cccc(S(=O)(=O)c2sc3nc(F)ccc3c2-c2ccc(Cl)cc2)c1
InChIKey: MYCQSKKGXJGMPW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 428.9, ALogP 5.46, HBA 5, HBD 0, PSA 70.82, QED 0.41
Compound (SMILES): N#Cc1cccc(S(=O)(=O)c2sc3nc(O)ccc3c2-c2ccc(Cl)cc2)c1
InChIKey: LGUUZAVWWGRLHH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 426.91, ALogP 5.03, HBA 6, HBD 1, PSA 91.05, QED 0.5
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3nc(F)ccc3c2-c2ccc(F)cc2)c1
InChIKey: OLHINARPWOXBKB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 430.43, ALogP 5.09, HBA 5, HBD 0, PSA 70.82, QED 0.42
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3nc(F)ccc3c2-c2cccc(F)c2)c1
InChIKey: LMECDTIETKAGHQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 430.43, ALogP 5.09, HBA 5, HBD 0, PSA 70.82, QED 0.42
Compound (SMILES): O=C(O)CCCN1CC(CO)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: NQJREPQHJNEAAW-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 518.61, ALogP 4.77, HBA 6, HBD 3, PSA 108.33, QED 0.28
Compound (SMILES): O=C(O)CCCN1CC(c2nnn[nH]2)Oc2c(CCc3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: LVVXXWCIOYFPSY-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 541.65, ALogP 5.19, HBA 7, HBD 2, PSA 113.46, QED 0.21
Compound (SMILES): O=C(O)CCCN1CC(c2nnn[nH]2)Oc2c(/C=C/c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: ULSLRSDZZLBPFE-SAPNQHFASA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 539.64, ALogP 5.58, HBA 7, HBD 2, PSA 113.46, QED 0.17
Compound (SMILES): O=C(O)CCCN1CC(C(=O)O)Oc2c(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)cccc21
InChIKey: KQXMBUWEISAGDL-DTQAZKPQSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 531.61, ALogP 5.61, HBA 6, HBD 2, PSA 105.53, QED 0.2
Compound (SMILES): O=C(O)CCCn1cc(C(=O)O)c(=O)c2c(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)cccc21
InChIKey: FKMWHFNAFDBNRL-DTQAZKPQSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 541.6, ALogP 5.97, HBA 6, HBD 2, PSA 115.06, QED 0.15
Compound (SMILES): O=C(O)CCCOc1nc2cccc(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)c2nc1C(=O)O
InChIKey: WNCBAUIHJHOYFZ-DTQAZKPQSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 542.59, ALogP 5.98, HBA 7, HBD 2, PSA 128.07, QED 0.14
Compound (SMILES): O=C(O)CCCn1cc(CC(=O)O)c2c(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)cccc21
InChIKey: LQAREGHVTIHGAM-DTQAZKPQSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 527.62, ALogP 6.54, HBA 5, HBD 2, PSA 97.99, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: BELFRIBEBKMJRQ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 290.34, ALogP 1.26, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2)cc1
InChIKey: JITICTFBBGXLFC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.37, ALogP 1.31, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIKey: SWJJWJLTFFSLLV-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: IC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 294.31, ALogP 1.73, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2ccc(F)cc2)cc1
InChIKey: PGPNFRLJMDWYPX-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 308.33, ALogP 1.4, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(F)cc2)cc1
InChIKey: HDQXAFQPYXHOLD-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: IC50 = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 322.36, ALogP 1.45, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1
InChIKey: GPPIPJHLOJHQQU-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: IC50 = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 294.31, ALogP 1.73, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: PIDIMIVLSCDEIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine carbonic anhydrase 2 assessed as hydrolysis of p-nitrophenyl acetate after 30 mins by spectrophotometric method
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 326.4, ALogP 1.44, HBA 4, HBD 2, PSA 106.33, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DNYFCUFOECQFGV-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 340.43, ALogP 1.12, HBA 4, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: LRSKIZXPPAUVOM-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: IC50 = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 326.4, ALogP 1.44, HBA 4, HBD 2, PSA 106.33, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: KRMNFEOPOVPHRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine carbonic anhydrase 2 assessed as hydrolysis of p-nitrophenyl acetate after 30 mins by spectrophotometric method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 358.42, ALogP 0.99, HBA 4, HBD 2, PSA 106.33, QED 0.8
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: WZNHYKMKYGTCAW-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 330.36, ALogP 1.27, HBA 4, HBD 2, PSA 106.33, QED 0.88
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: FTVOUBSCXARJAK-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 291.37, ALogP 3.19, HBA 3, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): O=S(=O)(Nc1ccn(Cc2cccc3ccccc23)n1)c1ccc(Br)s1
InChIKey: RPLQEGGEFLZVOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human cloned 5-HT1A receptor expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 4307 nM (pChEMBL 5.369999885559082)
Descriptors: MW 448.37, ALogP 4.71, HBA 5, HBD 1, PSA 63.99, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(N3CCc4ccccc4C3)sc2Cl)cc1
InChIKey: SMUDPLMWQILIOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human cloned 5-HT1A receptor expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 4592 nM (pChEMBL 5.340000152587891)
Descriptors: MW 404.94, ALogP 4.5, HBA 5, HBD 0, PSA 50.27, QED 0.64
Compound (SMILES): O=S(=O)(Nc1cc2c(c3ccccc13)OC1(N3CCOCC3)CCCCC21)c1ccccc1
InChIKey: HFLXQNRSNZOBAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human cloned 5-HT1A receptor expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 464.59, ALogP 4.72, HBA 5, HBD 1, PSA 67.87, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CC=c2ccccc2=C1c1c[nH]c2ccccc12
InChIKey: WRBAVGAVJBAXBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human cloned 5-HT1A receptor expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 23510 nM (pChEMBL 4.630000114440918)
Descriptors: MW 404.47, ALogP 2.95, HBA 2, HBD 1, PSA 53.17, QED 0.57
Compound (SMILES): Nc1c(S(=O)(=O)c2ccccc2)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12
InChIKey: PHEPNHJLUOMPKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human cloned 5-HT1A receptor expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 21610 nM (pChEMBL 4.670000076293945)
Descriptors: MW 442.57, ALogP 6.05, HBA 5, HBD 1, PSA 73.05, QED 0.37
Compound (SMILES): O=S(=O)(c1ccccc1)N1C=Cc2ccccc2C1c1c[nH]c2ccccc12
InChIKey: GQPBLJYFQIORFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human cloned 5-HT1A receptor expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 10330 nM (pChEMBL 4.989999771118164)
Descriptors: MW 386.48, ALogP 4.93, HBA 2, HBD 1, PSA 53.17, QED 0.54
Compound (SMILES): Brc1ccc2c(c1)c1c3n2CCN(Cc2ccccc2)C3CCC1
InChIKey: IWUMSIWXCHHAQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human cloned 5-HT1A receptor expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 26360 nM (pChEMBL 4.579999923706055)
Descriptors: MW 381.32, ALogP 5.3, HBA 2, HBD 0, PSA 8.17, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C2\CCCc3c2[nH]c2ccc(Cl)cc32)cc1
InChIKey: NUBIAMYIRQBKRF-RELWKKBWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human cloned 5-HT1A receptor expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 15560 nM (pChEMBL 4.809999942779541)
Descriptors: MW 387.89, ALogP 4.15, HBA 3, HBD 2, PSA 74.32, QED 0.66
Compound (SMILES): O=S(=O)(Nc1ccccc1-c1nccc2ccccc12)c1ccc(Cl)cc1
InChIKey: PJAXTFKONQLGEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human cloned 5-HT1A receptor expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 3842 nM (pChEMBL 5.420000076293945)
Descriptors: MW 394.88, ALogP 5.36, HBA 3, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): O=c1ccc(-c2ccc(S(=O)(=O)Nc3cccc4c3CCCC4)s2)n[nH]1
InChIKey: KFYFVBNCJNHWJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human cloned 5-HT1A receptor expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 24070 nM (pChEMBL 4.619999885559082)
Descriptors: MW 387.49, ALogP 3.18, HBA 5, HBD 2, PSA 91.92, QED 0.72
Compound (SMILES): COc1cccc(-n2cc(C(=O)N(C)c3cccc(Cl)c3)c3ccccc3c2=O)c1
InChIKey: XQDBHEUHZJUZOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human cloned 5-HT1A receptor expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 12490 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.88, ALogP 4.93, HBA 4, HBD 0, PSA 51.54, QED 0.47
Compound (SMILES): Cc1ccc(Nc2c(S(=O)(=O)c3ccccc3)cnc3ccc(Cl)cc23)cc1
InChIKey: YRFAUKQXLFFGPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human cloned 5-HT1A receptor expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 408.91, ALogP 5.77, HBA 4, HBD 1, PSA 59.06, QED 0.47
Compound (SMILES): NC(=O)C1CCN(c2c(S(=O)(=O)c3ccccc3)cnc3ccc(Cl)cc23)CC1
InChIKey: KOIHILUUMUOCCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human cloned 5-HT1A receptor expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 18490 nM (pChEMBL 4.730000019073486)
Descriptors: MW 429.93, ALogP 3.42, HBA 5, HBD 1, PSA 93.36, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cnc3ccc(F)cc3c2SCc2ccc(Cl)cc2)cc1
InChIKey: SJMSRWIGJKIMDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human cloned 5-HT1A receptor expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 11860 nM (pChEMBL 4.929999828338623)
Descriptors: MW 457.98, ALogP 6.46, HBA 4, HBD 0, PSA 47.03, QED 0.32
Compound (SMILES): COCCn1c(C)c(C)c(S(=O)(=O)c2ccc(Cl)cc2)c1N
InChIKey: KSGSHARFJZGTAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human cloned 5-HT1A receptor expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 19890 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.85, ALogP 2.82, HBA 5, HBD 1, PSA 74.32, QED 0.91
Compound (SMILES): Cc1ccc(Cl)cc1N(C)C(=O)c1cn(-c2ccc(F)cc2F)c(=O)c2ccccc12
InChIKey: ISQKXWHWYRBJMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human cloned 5-HT1A receptor expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 19670 nM (pChEMBL 4.710000038146973)
Descriptors: MW 438.86, ALogP 5.51, HBA 3, HBD 0, PSA 42.31, QED 0.42
Compound (SMILES): CCn1c(NC(C)C)nc2c(C3CCN(C(=O)c4cccc(C)n4)C3)csc2c1=O
InChIKey: OSIAQFSEAYCSKV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 425.56, ALogP 3.63, HBA 7, HBD 1, PSA 80.12, QED 0.68
Compound (SMILES): CCn1c(NC(C)C)nc2ccsc2c1=O
InChIKey: IOVYDCDLLPOVTN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of human recombinant PDE7B using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 237.33, ALogP 2.3, HBA 5, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): CCn1c(NC2CCC2)nc2ccsc2c1=O
InChIKey: VLGHUVDPAFTFQM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 249.34, ALogP 2.44, HBA 5, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): CCn1c(NC2CCOCC2)nc2ccsc2c1=O
InChIKey: WEKCVPTZFCPBPM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 279.37, ALogP 2.07, HBA 6, HBD 1, PSA 56.15, QED 0.93
Compound (SMILES): CCn1c(N[C@H]2CC[C@H](O)CC2)nc2ccsc2c1=O
InChIKey: RDTHZOZWMOZPJG-MGCOHNPYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 293.39, ALogP 2.19, HBA 6, HBD 2, PSA 67.15, QED 0.91
Compound (SMILES): CCn1c(NC(C)C)nc2c(-c3cccnc3)csc2c1=O
InChIKey: TZXUAKHZPAHOMA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 314.41, ALogP 3.36, HBA 6, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CCn1c(NC(C)C)nc2c(-c3ccco3)csc2c1=O
InChIKey: IGDJSSAOITZOHR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 303.39, ALogP 3.56, HBA 6, HBD 1, PSA 60.06, QED 0.8
Compound (SMILES): CCn1c(NC(C)C)nc2c(-c3sc(C)nc3C)csc2c1=O
InChIKey: YGEGQTNEVVJOLB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 348.5, ALogP 4.04, HBA 7, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): CCn1c(NC(C)C)nc2c(-c3ccnc(OC)c3)csc2c1=O
InChIKey: KRKCXJIRRPKWPM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 344.44, ALogP 3.37, HBA 7, HBD 1, PSA 69.04, QED 0.77
Compound (SMILES): CCn1c(NC(C)C)nc2c(-c3cncnc3)csc2c1=O
InChIKey: AEXNAJVYRPHQJK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 315.4, ALogP 2.76, HBA 7, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): CCn1c(NC(C)C)nc2c(C3CCNCC3)csc2c1=O
InChIKey: FXYQZLNVCGENKX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.46, ALogP 2.77, HBA 6, HBD 2, PSA 58.95, QED 0.91
Compound (SMILES): CCn1c(NC(C)C)nc2c(C3CCN(C(C)C)CC3)csc2c1=O
InChIKey: YNGPOAAIQGLOLT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.54, ALogP 3.89, HBA 6, HBD 1, PSA 50.16, QED 0.88
Compound (SMILES): CCn1c(NC(C)C)nc2c(C3CCN(c4ccccn4)CC3)csc2c1=O
InChIKey: RSTAFNGCTLDAPB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 397.55, ALogP 4.08, HBA 7, HBD 1, PSA 63.05, QED 0.7
Compound (SMILES): CCn1c(NC(C)C)nc2c(C3CCN(C(C)=O)CC3)csc2c1=O
InChIKey: GZJQETCJNBYJSI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 362.5, ALogP 3.02, HBA 6, HBD 1, PSA 67.23, QED 0.91
Compound (SMILES): CCn1c(NC(C)C)nc2c(C3CCCN(C(C)=O)C3)csc2c1=O
InChIKey: VNAHXSARBLNPNV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 362.5, ALogP 3.02, HBA 6, HBD 1, PSA 67.23, QED 0.91
Compound (SMILES): CCn1c(NC(C)C)nc2c(C3CCN(C(C)=O)C3)csc2c1=O
InChIKey: DVPVUWXQEBKHDW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 348.47, ALogP 2.63, HBA 6, HBD 1, PSA 67.23, QED 0.92
Compound (SMILES): CCn1c(NC(C)C)nc2c(C3CCN(C(=O)C(C)C)C3)csc2c1=O
InChIKey: DKNQUIGACLDKSQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 376.53, ALogP 3.27, HBA 6, HBD 1, PSA 67.23, QED 0.87
Compound (SMILES): CCn1c(NC(C)C)nc2c(C3CCN(C(=O)CC(C)C)C3)csc2c1=O
InChIKey: IEEUPGCMNMSTBL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 390.55, ALogP 3.66, HBA 6, HBD 1, PSA 67.23, QED 0.82
Compound (SMILES): CCn1c(NC(C)C)nc2c(C3CCN(C(=O)c4ccccc4)C3)csc2c1=O
InChIKey: LDDQCPUHJNDZLS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 410.54, ALogP 3.93, HBA 6, HBD 1, PSA 67.23, QED 0.69
Compound (SMILES): CCn1c(NC(C)C)nc2c(C3CCN(C(=O)c4ccccn4)C3)csc2c1=O
InChIKey: NLFMMOQCAASWGC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 411.53, ALogP 3.32, HBA 7, HBD 1, PSA 80.12, QED 0.7
Compound (SMILES): CCn1c(NC(C)C)nc2c(C3CCN(C(=O)c4ncccc4C)C3)csc2c1=O
InChIKey: JUDJZYCORAYMNM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 425.56, ALogP 3.63, HBA 7, HBD 1, PSA 80.12, QED 0.68
Compound (SMILES): Nc1ncc(-c2ccccn2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIKey: RBYQNKWUJJSDME-STRQVWJDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylation using RP7030 peptide substrate and ATP incubated for 30 mins fluorescence polarization assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 317.35, ALogP -0.36, HBA 8, HBD 5, PSA 137.41, QED 0.52
Compound (SMILES): Nc1ncc(-c2nc3ccccc3o2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIKey: QMMOWKHZDYFVMV-GFCLTOETSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylation using RP7030 peptide substrate and ATP incubated for 30 mins fluorescence polarization assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 357.37, ALogP 0.38, HBA 9, HBD 5, PSA 150.55, QED 0.45
Compound (SMILES): Nc1ncc(-c2nc3cccnc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIKey: NOCDZUNOWISWOL-PUYANOKMSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylation using RP7030 peptide substrate and ATP incubated for 30 mins fluorescence polarization assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 374.43, ALogP 0.24, HBA 10, HBD 5, PSA 150.3, QED 0.43
Compound (SMILES): Nc1ncc(-c2nccs2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIKey: KNSJWBXVVFXHFA-QQRDMOCMSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylation using RP7030 peptide substrate and ATP incubated for 30 mins fluorescence polarization assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 323.38, ALogP -0.3, HBA 9, HBD 5, PSA 137.41, QED 0.52
Compound (SMILES): OC[C@H]1C[C@@H](Nc2nc(Nc3ccccc3)ncc2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O
InChIKey: INLSRRLZMMDJLX-HSGBFHSBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Activity Assay: Procedure: A 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).Analytical LCMS Conditions:  Condition A: Phenomenex Luna C18 (4.6×250 mm), 95:5 to 5:95 water:MeCN (0.05% TFA), over 10 min, hold 6 min.  Condition B: Agilent SBC (3.0×50 mm), solvent A: H20-0.1% TFA;  solvent B: ACN-0.1% TFA; GRADIENT TABLE: 0 min:10% B, 0.3 min: 10% B, 1.5 min: 95% B, 2.70 min: 95% B, 2.76 min: 10% B, stop time 3.60 min.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 449.54, ALogP 3.01, HBA 9, HBD 5, PSA 123.42, QED 0.3
Compound (SMILES): Cc1cc(Nc2ncc(-c3nc4ccccc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1
InChIKey: SZKNNBPYGFYJDN-HSGBFHSBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylation using RP7030 peptide substrate and ATP incubated for 30 mins fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 464.55, ALogP 2.71, HBA 10, HBD 5, PSA 136.31, QED 0.29
Compound (SMILES): Cc1cc(Nc2ncc(-c3nc4ccccc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1
InChIKey: XTHBSXFHWXHECR-STCFGPAYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylation using RP7030 peptide substrate and ATP incubated for 30 mins fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 478.58, ALogP 3.02, HBA 10, HBD 5, PSA 136.31, QED 0.28
Compound (SMILES): OC[C@H]1C[C@@H](Nc2nc(Nc3cncnc3)ncc2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O
InChIKey: VGMCIGGGPTWBNN-PTFKWJCZSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylation using RP7030 peptide substrate and ATP incubated for 30 mins fluorescence polarization assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 451.51, ALogP 1.8, HBA 11, HBD 5, PSA 149.2, QED 0.29
Compound (SMILES): Cc1cc(Nc2ncc(-c3nc4ccncc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1
InChIKey: QZVWVAJOMQEGKF-HSGBFHSBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylation using RP7030 peptide substrate and ATP incubated for 30 mins fluorescence polarization assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 479.57, ALogP 2.42, HBA 11, HBD 5, PSA 149.2, QED 0.28
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3ccccc3)c[nH]2)c1
InChIKey: FEJKACPKVXNBAK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a (unknown origin)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 487.58, ALogP 5.89, HBA 5, HBD 4, PSA 109.04, QED 0.16
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3ccccc3C)c[nH]2)c1
InChIKey: PJNZMRYWHMYPCK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a (unknown origin)
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 501.61, ALogP 6.2, HBA 5, HBD 4, PSA 109.04, QED 0.15
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3cccc(C)c3)c[nH]2)c1
InChIKey: AZLUTOKPLNIYBR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a (unknown origin)
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 501.61, ALogP 6.2, HBA 5, HBD 4, PSA 109.04, QED 0.15
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3ccc(C)cc3)c[nH]2)c1
InChIKey: QJTUFIIFXFYXOO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a (unknown origin)
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 501.61, ALogP 6.2, HBA 5, HBD 4, PSA 109.04, QED 0.15
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3ccccc3OC)c[nH]2)c1
InChIKey: HFACJDQFDDGCJK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a (unknown origin)
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 517.61, ALogP 5.9, HBA 6, HBD 4, PSA 118.27, QED 0.15
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3cccc(OC)c3)c[nH]2)c1
InChIKey: PAIXTATZDODEGZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a (unknown origin)
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 517.61, ALogP 5.9, HBA 6, HBD 4, PSA 118.27, QED 0.15
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3ccc(OC)cc3)c[nH]2)c1
InChIKey: BZYZTUXUOMHBTB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a (unknown origin)
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 517.61, ALogP 5.9, HBA 6, HBD 4, PSA 118.27, QED 0.15
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3ccccc3C(C)=O)c[nH]2)c1
InChIKey: TUTCLMQSHVOKFK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a (unknown origin)
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 529.62, ALogP 6.09, HBA 6, HBD 4, PSA 126.11, QED 0.11
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3ccccc3C(=O)OC)c[nH]2)c1
InChIKey: JOLDEZJJHVPLPN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a (unknown origin)
Measurement: Ki = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 545.62, ALogP 5.67, HBA 7, HBD 4, PSA 135.34, QED 0.11
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3ccccc3C(=O)O)c[nH]2)c1
InChIKey: LREYZDGPSAFBCT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a (unknown origin)
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 531.59, ALogP 5.59, HBA 6, HBD 5, PSA 146.34, QED 0.13
Compound (SMILES): CCOc1cc(OC(C)C)c(F)c(C(Nc2ccc(C(=N)N)cc2)c2nc(-c3ccccc3C(N)=O)c[nH]2)c1
InChIKey: KAQSSNYVMPKBOO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a (unknown origin)
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 530.6, ALogP 4.99, HBA 6, HBD 5, PSA 152.13, QED 0.14
Compound (SMILES): COc1cccc(OC)c1-c1cc(CN[C@H](C(=O)O)C2CCCCC2)nn1-c1ccnc2cc(Cl)ccc12
InChIKey: UCPIZCJXHXRCNC-NDEPHWFRSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Displacement of [I125]neurotensin from rat NTS2 overexpressed in CHO-k1 cells by competitive binding Assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 535.04, ALogP 5.88, HBA 7, HBD 2, PSA 98.5, QED 0.28
Compound (SMILES): COc1cccc(OC)c1-c1cc(NC(=O)C2(C(=O)O)CCCCC2)nn1-c1ccnc2cc(Cl)ccc12
InChIKey: WYEXHFGVCLTCPV-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Displacement of [I125]neurotensin from rat NTS2 overexpressed in CHO-k1 cells by competitive binding Assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 535, ALogP 5.73, HBA 7, HBD 2, PSA 115.57, QED 0.29
Compound (SMILES): COc1cccc(OC)c1-c1cc(NC(=O)C2(C(=O)O)CCCCC2)nn1-c1cccc2ccccc12
InChIKey: ZZYLCNLEKXOHSR-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Displacement of [I125]neurotensin from rat NTS2 overexpressed in CHO-k1 cells by competitive binding Assay
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 499.57, ALogP 5.68, HBA 6, HBD 2, PSA 102.68, QED 0.32
Compound (SMILES): COc1cccc(OC)c1-c1cc(NC(=O)C2(C(=O)O)CCCCC2)nn1-c1ccc(F)cc1
InChIKey: UBRHIGGSOKDXRB-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Displacement of [I125]neurotensin from rat NTS2 overexpressed in CHO-k1 cells by competitive binding Assay
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 467.5, ALogP 4.67, HBA 6, HBD 2, PSA 102.68, QED 0.49
Compound (SMILES): COc1ccccc1-c1cc(NC(=O)C2(C(=O)O)CCCCC2)nn1-c1ccc(F)cc1
InChIKey: OSBWPDIMEMXMDN-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Displacement of [I125]neurotensin from rat NTS2 overexpressed in CHO-k1 cells by competitive binding Assay
Measurement: Ki = 6339 nM (pChEMBL 5.199999809265137)
Descriptors: MW 437.47, ALogP 4.66, HBA 5, HBD 2, PSA 93.45, QED 0.55
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3oc(C)cc23)c(OC)c1
InChIKey: ZTPYIOAESPUXFH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta in human U251 cells compound pretreated for 60 min before PDGF-BB stimulation for 10 mins by phosphotyrosine ELISA cytoblot method
Measurement: IC50 = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 313.36, ALogP 3.62, HBA 6, HBD 0, PSA 60.62, QED 0.73
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3oc(C)cc23)cc1OC
InChIKey: WBIIAZNRHKEMQF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta in human U251 cells compound pretreated for 60 min before PDGF-BB stimulation for 10 mins by phosphotyrosine ELISA cytoblot method
Measurement: IC50 = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 313.36, ALogP 3.62, HBA 6, HBD 0, PSA 60.62, QED 0.73
Compound (SMILES): COc1cc(N(C)c2nc(C)nc3oc(C)cc23)cc(OC)c1OC
InChIKey: GNKOYELZMMGVRH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells compound pretreated for 60 min before VEGF stimulation for 10 mins by phosphotyrosine ELISA cytoblot method
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 343.38, ALogP 3.63, HBA 7, HBD 0, PSA 69.85, QED 0.7