lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=S)NCC(=O)NCC(=O)NCC(=O)OC)cc1
InChIKey: WQHZWFYMJIZDKN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK reporter cells assessed as NF-kappaB induction by specific secreted alkaline phosphatase gene assay
Measurement: EC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 604.74, ALogP 1.93, HBA 9, HBD 5, PSA 165.29, QED 0.11
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)CCN2C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)OC)C(=O)NCC(=O)OC)C2=O)cc1
InChIKey: JQXGJCJJRBRHIR-MODKJIOJSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK reporter cells assessed as NF-kappaB induction by specific secreted alkaline phosphatase gene assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 845.98, ALogP 1.48, HBA 15, HBD 5, PSA 260.03, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)OCCCCO[N+](=O)[O-])cc1
InChIKey: JUGWLMZZNPHMLT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration assay
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 318.31, ALogP 0.48, HBA 7, HBD 1, PSA 138.83, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)OCc2ccc(CO[N+](=O)[O-])cc2)cc1
InChIKey: MCDXWABKFCECMP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration assay
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 366.35, ALogP 1.4, HBA 7, HBD 1, PSA 138.83, QED 0.44
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: WGWRQZCFJUOFIR-VZUCSPMQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 494.48, ALogP 2.11, HBA 10, HBD 1, PSA 174.36, QED 0.11
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)c1cccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)c1
InChIKey: JMUJIEXVYMRWPU-CSKARUKUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration assay
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 657.66, ALogP 1.76, HBA 15, HBD 2, PSA 246.31, QED 0.06
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(C(=O)OCCCCO[N+](=O)[O-])cc2)s1
InChIKey: OCFUQFUKHCFTNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 481.49, ALogP 0.13, HBA 12, HBD 2, PSA 210.78, QED 0.19
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: QDSGUMZSKDGHAJ-VZUCSPMQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 657.66, ALogP 1.76, HBA 15, HBD 2, PSA 246.31, QED 0.06
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)CCc1ccc(S(N)(=O)=O)cc1
InChIKey: USKFDRXEOZVGAS-XYOKQWHBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration assay
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 522.53, ALogP 2.43, HBA 10, HBD 1, PSA 174.36, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCO[N+](=O)[O-])cc1
InChIKey: FXJVYPSCKJAICG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration assay
Measurement: Ki = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 276.27, ALogP 0.31, HBA 6, HBD 1, PSA 121.76, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCCO[N+](=O)[O-])cc1
InChIKey: ODJCADAZZYXNED-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 290.3, ALogP 0.7, HBA 6, HBD 1, PSA 121.76, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCCCO[N+](=O)[O-])cc1
InChIKey: BSCGCFHOYAYWGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by CO2 hydration assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 304.32, ALogP 1.09, HBA 6, HBD 1, PSA 121.76, QED 0.41
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: XROVSOTUGHQUKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 463.56, ALogP 0.48, HBA 10, HBD 2, PSA 161.65, QED 0.48
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: WEPSKTYXYPARSQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 379.65, ALogP 4.16, HBA 3, HBD 2, PSA 75.27, QED 0.84
Compound (SMILES): O=C(Nc1cc(Br)cc2[nH]ccc12)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: WNEKYDCEAOGJIR-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 428.7, ALogP 4.09, HBA 3, HBD 3, PSA 91.06, QED 0.59
Compound (SMILES): O=C(Nc1cc(Br)cc2[nH]ncc12)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: YEHXEPPMQOAFQQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 429.68, ALogP 3.49, HBA 4, HBD 3, PSA 103.95, QED 0.59
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)Nc2cc(Br)cc3[nH]ncc23)c1
InChIKey: KFHIDWMOWKGWLD-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 409.26, ALogP 3.14, HBA 4, HBD 3, PSA 103.95, QED 0.62
Compound (SMILES): COCCc1sc(S(=O)(=O)NC(=O)Nc2cc(Br)cc3[nH]ncc23)cc1C
InChIKey: SOWKVXMEHQMTBS-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 473.37, ALogP 3.39, HBA 6, HBD 3, PSA 113.18, QED 0.51
Compound (SMILES): COCCc1sc(S(=O)(=O)NC(=O)Nc2cc(Br)cc3nccn23)cc1C
InChIKey: UYTIUCIPEFRDAV-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 473.37, ALogP 3.17, HBA 7, HBD 2, PSA 101.8, QED 0.57
Compound (SMILES): CNC(=O)Nc1cc(Br)cc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC)s2)n1
InChIKey: OKYOPMCSUZGIPB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 506.4, ALogP 2.66, HBA 7, HBD 4, PSA 138.52, QED 0.46
Compound (SMILES): CNC(=O)Nc1cc(SC)cc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC)s2)n1
InChIKey: FMRLGOFZVHBMIH-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 473.6, ALogP 2.62, HBA 8, HBD 4, PSA 138.52, QED 0.43
Compound (SMILES): COCCc1sc(S(=O)(=O)NC(=O)Nc2cc(Br)cc(N)n2)cc1C
InChIKey: MWPULXFKKSXXCB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 449.35, ALogP 2.5, HBA 7, HBD 3, PSA 123.41, QED 0.62
Compound (SMILES): COCCc1sc(S(=O)(=O)NC(=O)Nc2cc(Br)cc(NCC(F)(F)F)n2)cc1C
InChIKey: YBESQNWQFZXQMW-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 531.38, ALogP 3.89, HBA 7, HBD 3, PSA 109.42, QED 0.48
Compound (SMILES): COCCc1sc(S(=O)(=O)NC(=O)Nc2cc(SC)cc(N)n2)cc1C
InChIKey: HAFPBJXRPVPNLP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 416.55, ALogP 2.45, HBA 8, HBD 3, PSA 123.41, QED 0.59
Compound (SMILES): COCCc1sc(S(=O)(=O)NC(=O)Nc2cc(OC)cc(N)n2)cc1C
InChIKey: VENIPLAGGDDZTO-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 400.48, ALogP 1.74, HBA 8, HBD 3, PSA 132.64, QED 0.64
Compound (SMILES): COCCc1sc(S(=O)(=O)NC(=O)Nc2cc(C(F)(F)F)cc(N)n2)cc1C
InChIKey: SRMKKUPSFXOFSN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 438.45, ALogP 2.75, HBA 7, HBD 3, PSA 123.41, QED 0.64
Compound (SMILES): COCCc1sc(S(=O)(=O)NC(=O)Nc2cc(C(F)(F)F)c(F)c(N)n2)cc1C
InChIKey: AUTWHHYCTNKYNS-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 456.44, ALogP 2.89, HBA 7, HBD 3, PSA 123.41, QED 0.57
Compound (SMILES): COc1cccc([C@H]2O[C@H](CC(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIKey: JIGKRELXCKTDLL-TZIWHRDSSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of recombinant squalene synthase assessed as conversion of trans,trans-[1-3H]farnesyl pyrophosphate to [3H]squalene after 10 mins by liquid scintillation counting
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 477.94, ALogP 3.67, HBA 6, HBD 2, PSA 105.53, QED 0.6
Compound (SMILES): Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIKey: SDPOAFSISKXZLC-XMHGGMMESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 564.69, ALogP 6.53, HBA 5, HBD 3, PSA 113.32, QED 0.21
Compound (SMILES): CN(C(=O)c1ccc2ccccc2c1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: DMKXYRKEZCMCCQ-HXUWFJFHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human CRTH2 receptor expressed in HEK293-EBNA cells by radioligand competition binding assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 412.49, ALogP 4.51, HBA 3, HBD 1, PSA 62.54, QED 0.54
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: APOZPXDYEILLTC-QGZVFWFLSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human CRTH2 receptor expressed in HEK293-EBNA cells by radioligand competition binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 376.46, ALogP 3.28, HBA 3, HBD 1, PSA 62.54, QED 0.74
Compound (SMILES): CN(C(=O)Cc1ccc(F)cc1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: GQXDJHYRFLVFCI-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.45, ALogP 3.42, HBA 3, HBD 1, PSA 62.54, QED 0.72
Compound (SMILES): CN(C(=O)C1CCc2ccccc21)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: UCCMVFFQDOSLQJ-DIAVIDTQSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human CRTH2 receptor expressed in HEK293-EBNA cells by radioligand competition binding assay
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 402.49, ALogP 3.77, HBA 3, HBD 1, PSA 62.54, QED 0.72
Compound (SMILES): CN(C(=O)C1CCCc2ccccc21)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: NCHMLYQLIKIWRI-ITUIMRKVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human CRTH2 receptor expressed in HEK293-EBNA cells by radioligand competition binding assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 416.52, ALogP 4.16, HBA 3, HBD 1, PSA 62.54, QED 0.69
Compound (SMILES): CN(C(=O)C1Cc2ccccc21)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: DMJXZFVIVSQBHX-QRIPLOBPSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human CRTH2 receptor expressed in HEK293-EBNA cells by radioligand competition binding assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 388.47, ALogP 3.38, HBA 3, HBD 1, PSA 62.54, QED 0.75
Compound (SMILES): CN(C(=O)C1CCCC1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: YHXZGXZHSNNBPC-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human CRTH2 receptor expressed in HEK293-EBNA cells by radioligand competition binding assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 354.45, ALogP 3.23, HBA 3, HBD 1, PSA 62.54, QED 0.92
Compound (SMILES): CN(C(=O)Cc1ccc(F)cc1Cl)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: JBMADIMRIMXVLO-MRXNPFEDSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human CRTH2 receptor expressed in HEK293-EBNA cells by radioligand competition binding assay
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 428.89, ALogP 4.08, HBA 3, HBD 1, PSA 62.54, QED 0.67
Compound (SMILES): CN(C(=O)Cc1ccc(F)cc1C(F)(F)F)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: ZEBMQGQRJGYTJJ-MRXNPFEDSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human CRTH2 receptor expressed in HEK293-EBNA cells by radioligand competition binding assay
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 462.44, ALogP 4.44, HBA 3, HBD 1, PSA 62.54, QED 0.57
Compound (SMILES): CN(C(=O)Cc1ccc(F)cc1F)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: VCVSRLREMYZFND-MRXNPFEDSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human CRTH2 receptor expressed in HEK293-EBNA cells by radioligand competition binding assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 412.44, ALogP 3.56, HBA 3, HBD 1, PSA 62.54, QED 0.7
Compound (SMILES): CN(C(=O)Cc1ccc(F)c(Cl)c1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: ASVRWAPQHQZMQU-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human CRTH2 receptor expressed in HEK293-EBNA cells by radioligand competition binding assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 428.89, ALogP 4.08, HBA 3, HBD 1, PSA 62.54, QED 0.67
Compound (SMILES): CN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: YUZQLVJYQUKDOW-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human CRTH2 receptor expressed in HEK293-EBNA cells by radioligand competition binding assay
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 462.44, ALogP 4.44, HBA 3, HBD 1, PSA 62.54, QED 0.57
Compound (SMILES): CN(C(=O)Cc1ccc(F)c(F)c1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: SMXPLGYMXYDTQB-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human CRTH2 receptor expressed in HEK293-EBNA cells by radioligand competition binding assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 412.44, ALogP 3.56, HBA 3, HBD 1, PSA 62.54, QED 0.7
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)cc1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: SSRSQUUAUDSPIV-QGZVFWFLSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human CRTH2 receptor expressed in HEK293-EBNA cells by radioligand competition binding assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 410.9, ALogP 3.94, HBA 3, HBD 1, PSA 62.54, QED 0.69
Compound (SMILES): COc1ccc(CC(=O)N(C)[C@@H]2CCc3c(CC(=O)O)c4ccccc4n3C2)cc1
InChIKey: LSYURNQYRBPGDT-QGZVFWFLSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human CRTH2 receptor expressed in HEK293-EBNA cells by radioligand competition binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 406.48, ALogP 3.29, HBA 4, HBD 1, PSA 71.77, QED 0.68
Compound (SMILES): CN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: REVJWBKRFPCIRN-QGZVFWFLSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human CRTH2 receptor expressed in HEK293-EBNA cells by radioligand competition binding assay
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 444.45, ALogP 4.3, HBA 3, HBD 1, PSA 62.54, QED 0.64
Compound (SMILES): CN(C)c1ccc(CC(=O)N(C)[C@@H]2CCc3c(CC(=O)O)c4ccccc4n3C2)cc1
InChIKey: JEVAAGRODMVIKM-LJQANCHMSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human CRTH2 receptor expressed in HEK293-EBNA cells by radioligand competition binding assay
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 419.53, ALogP 3.35, HBA 4, HBD 1, PSA 65.78, QED 0.67
Compound (SMILES): C[C@H](C(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)c1ccc(F)cc1
InChIKey: OJEQIOOQKHUSKG-MAUKXSAKSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human CRTH2 receptor expressed in HEK293-EBNA cells by radioligand competition binding assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 408.47, ALogP 3.98, HBA 3, HBD 1, PSA 62.54, QED 0.69
Compound (SMILES): CN(C(=O)C(C)(C)c1ccc(F)cc1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: XLTZZWIVALRROO-GOSISDBHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human CRTH2 receptor expressed in HEK293-EBNA cells by radioligand competition binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 422.5, ALogP 4.16, HBA 3, HBD 1, PSA 62.54, QED 0.67
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CC1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: QSHHVTJCRQGJFN-GOSISDBHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human CRTH2 receptor expressed in HEK293-EBNA cells by radioligand competition binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 420.48, ALogP 3.91, HBA 3, HBD 1, PSA 62.54, QED 0.68
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CCC1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: QYRBBRRASAPCLC-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.51, ALogP 4.3, HBA 3, HBD 1, PSA 62.54, QED 0.65
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CCOCC1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: NJERBSIVWAFMTQ-HXUWFJFHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human CRTH2 receptor expressed in HEK293-EBNA cells by radioligand competition binding assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 464.54, ALogP 3.93, HBA 4, HBD 1, PSA 71.77, QED 0.62
Compound (SMILES): CC(C)CC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: VSYYVORPLMQOJQ-AWCRTANDSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 530.67, ALogP 4.95, HBA 4, HBD 4, PSA 115.73, QED 0.22
Compound (SMILES): CCC[C@H](NC1(C(=O)N[C@@H](Cc2nc(CC)co2)C(=O)O)CCCC1)C(=O)O
InChIKey: XLTCIQSQOMKREC-KBPBESRZSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 395.46, ALogP 1.5, HBA 6, HBD 4, PSA 141.76, QED 0.44
Compound (SMILES): CCC[C@H](NC1(C(=O)N[C@@H](Cc2nc(CC(C)C)co2)C(=O)O)CCCC1)C(=O)O
InChIKey: QQXJEPZLFZCIMX-HOTGVXAUSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 423.51, ALogP 2.14, HBA 6, HBD 4, PSA 141.76, QED 0.4
Compound (SMILES): CCC[C@H](NC1(C(=O)N[C@@H](Cc2nc(-c3ccccc3)co2)C(=O)O)CCCC1)C(=O)O
InChIKey: NWICWXQFBXWITN-IRXDYDNUSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 443.5, ALogP 2.61, HBA 6, HBD 4, PSA 141.76, QED 0.42
Compound (SMILES): CCC[C@H](NC1(C(=O)N[C@@H](Cc2ncc(-c3ccccc3)o2)C(=O)O)CCCC1)C(=O)O
InChIKey: DQULGQNMFILGNZ-IRXDYDNUSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 443.5, ALogP 2.61, HBA 6, HBD 4, PSA 141.76, QED 0.42
Compound (SMILES): COCC[C@H](NC1(C(=O)N[C@@H](Cc2nc(-c3ccccc3)co2)C(=O)O)CCCC1)C(=O)O
InChIKey: TZHXDQZJGFXLTE-IRXDYDNUSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 459.5, ALogP 1.85, HBA 7, HBD 4, PSA 150.99, QED 0.37
Compound (SMILES): COCC[C@H](NC1(C(=O)N[C@@H](Cc2ncc(-c3ccccc3)o2)C(=O)O)CCCC1)C(=O)O
InChIKey: MYGUKWRMURCQGP-IRXDYDNUSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 459.5, ALogP 1.85, HBA 7, HBD 4, PSA 150.99, QED 0.37
Compound (SMILES): COCC[C@H](NC1(C(=O)N[C@@H](Cc2nc(C)c(-c3ccccc3)o2)C(=O)O)CCCC1)C(=O)O
InChIKey: CIBFTGYIOHUQRG-ROUUACIJSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 473.53, ALogP 2.15, HBA 7, HBD 4, PSA 150.99, QED 0.36
Compound (SMILES): COCC[C@H](NC1(C(=O)N[C@@H](Cc2ncc(-c3ccc(Cl)cc3)o2)C(=O)O)CCCC1)C(=O)O
InChIKey: MHSQCNUPGPCYGY-IRXDYDNUSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 493.94, ALogP 2.5, HBA 7, HBD 4, PSA 150.99, QED 0.35
Compound (SMILES): COCC[C@H](NC1(C(=O)N[C@@H](Cc2nnc(-c3ccccc3)o2)C(=O)O)CCCC1)C(=O)O
InChIKey: CPPOMHFNVGKBRD-HOTGVXAUSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 460.49, ALogP 1.24, HBA 8, HBD 4, PSA 163.88, QED 0.36
Compound (SMILES): COCC[C@H](NC1(C(=O)N[C@@H](Cc2nc(-c3ccccc3)no2)C(=O)O)CCCC1)C(=O)O
InChIKey: HTEXPDWHUAHOGC-HOTGVXAUSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 460.49, ALogP 1.24, HBA 8, HBD 4, PSA 163.88, QED 0.36
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=O)Nc2cc(C(F)(F)F)c(F)c(N)n2)sc1CCO
InChIKey: ASGRHNNULIOUOW-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 442.42, ALogP 2.24, HBA 7, HBD 4, PSA 134.41, QED 0.52
Compound (SMILES): CC(=O)OCCc1sc(S(=O)(=O)NC(=O)Nc2cc(C(F)(F)F)c(F)c(N)n2)cc1C
InChIKey: GNTVDAGUYVYETP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 484.45, ALogP 2.81, HBA 8, HBD 3, PSA 140.48, QED 0.42
Compound (SMILES): COCCc1sc(S(=O)(=O)NC(=O)Nc2cc(C(F)(F)F)cc(C)n2)cc1C
InChIKey: KYLSBKSUZYJHCQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 437.47, ALogP 3.48, HBA 6, HBD 2, PSA 97.39, QED 0.72
Compound (SMILES): Cc1cc(C(F)(F)F)cc(NC(=O)NS(=O)(=O)c2cc(C)c(CCO)s2)n1
InChIKey: XJLSAOYWVLDVOS-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 423.44, ALogP 2.82, HBA 6, HBD 3, PSA 108.39, QED 0.69
Compound (SMILES): CC(=O)OCCc1sc(S(=O)(=O)NC(=O)Nc2cc(C(F)(F)F)cc(C)n2)cc1C
InChIKey: RDPIGKWQPAYCNH-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 465.48, ALogP 3.39, HBA 7, HBD 2, PSA 114.46, QED 0.63
Compound (SMILES): COCCc1sc(S(=O)(=O)NC(=O)Nc2cc(C(F)(F)F)ccn2)cc1C
InChIKey: PWFJIPFWCFTILU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 423.44, ALogP 3.17, HBA 6, HBD 2, PSA 97.39, QED 0.74
Compound (SMILES): Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIKey: LCPOJFADYAPLKQ-LFIBNONCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 553.66, ALogP 6.73, HBA 5, HBD 3, PSA 113.57, QED 0.21
Compound (SMILES): O=C(O)COc1ccc([N+](=O)[O-])cc1-c1ccccc1
InChIKey: AWOLOLKCVZPBPS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in HEK cells assessed as inhibition of PGD2-induced calcium flux
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 273.24, ALogP 2.73, HBA 4, HBD 1, PSA 89.67, QED 0.67
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1-c1ccccc1
InChIKey: UPWDVXOBZKNLLM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 262.69, ALogP 3.47, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): O=C(O)COc1ccc(C(F)(F)F)cc1-c1ccccc1
InChIKey: UJYGJIXXTAYAHQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 296.24, ALogP 3.84, HBA 2, HBD 1, PSA 46.53, QED 0.93
Compound (SMILES): Cc1ccc(OCC(=O)O)c(-c2ccccc2)c1
InChIKey: WMFKXIMPCPHWNK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in HEK cells assessed as inhibition of PGD2-induced calcium flux
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 242.27, ALogP 3.13, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): O=C(O)COc1ccc(Br)cc1-c1ccccc1
InChIKey: PXZGZXHJYIRBHW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in HEK cells assessed as inhibition of PGD2-induced calcium flux
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 307.14, ALogP 3.58, HBA 2, HBD 1, PSA 46.53, QED 0.94
Compound (SMILES): O=C(O)COc1ccc(-c2nccs2)cc1-c1ccccc1
InChIKey: HDZASNXPWCPDLU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in HEK cells assessed as inhibition of PGD2-induced calcium flux
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 311.36, ALogP 3.94, HBA 4, HBD 1, PSA 59.42, QED 0.78
Compound (SMILES): N#Cc1ccc(OCC(=O)O)c(-c2ccccc2)c1
InChIKey: HLHVPJVNRURVNK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in HEK cells assessed as inhibition of PGD2-induced calcium flux
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 253.26, ALogP 2.69, HBA 3, HBD 1, PSA 70.32, QED 0.91
Compound (SMILES): CS(=O)(=O)c1ccc(OCC(=O)O)c(-c2ccccc2)c1
InChIKey: VZMHNTGQDLGCKH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 306.34, ALogP 2.22, HBA 4, HBD 1, PSA 80.67, QED 0.92
Compound (SMILES): Nc1ccc(OCC(=O)O)c(-c2ccccc2)c1
InChIKey: FSPGXUZKGQSBKT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 8912 nM (pChEMBL 5.050000190734863)
Descriptors: MW 243.26, ALogP 2.4, HBA 3, HBD 2, PSA 72.55, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)cc1
InChIKey: VMUQWDZAQHHYDS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 374.34, ALogP 3.24, HBA 4, HBD 1, PSA 80.67, QED 0.87
Compound (SMILES): CCSc1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)cc1
InChIKey: BAEUVFVUAABNHC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 356.37, ALogP 4.95, HBA 3, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)cc1
InChIKey: AJOOJNSIVXELDW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 431.43, ALogP 3.87, HBA 4, HBD 1, PSA 83.91, QED 0.69
Compound (SMILES): O=C(O)COc1ccc(C(F)(F)F)cc1-c1ccc(Cl)cc1
InChIKey: DIPRPJOBKLUDNB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 330.69, ALogP 4.49, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)cc1
InChIKey: BAGKZNKMTKKDNL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 326.27, ALogP 3.84, HBA 3, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): N#Cc1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)cc1
InChIKey: MMMCNTGAJNCTHW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 321.25, ALogP 3.71, HBA 3, HBD 1, PSA 70.32, QED 0.93
Compound (SMILES): CN(c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)cc1)S(C)(=O)=O
InChIKey: DRFYLNDYPJDLJQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 403.38, ALogP 3.23, HBA 4, HBD 1, PSA 83.91, QED 0.8
Compound (SMILES): N#Cc1cccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c1
InChIKey: YQPVFQSSUIRJBC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 321.25, ALogP 3.71, HBA 3, HBD 1, PSA 70.32, QED 0.93
Compound (SMILES): CCS(=O)(=O)c1cccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c1
InChIKey: RBCQYGNISLBEGG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 388.36, ALogP 3.63, HBA 4, HBD 1, PSA 80.67, QED 0.82
Compound (SMILES): O=C(O)COc1ccc(C(F)(F)F)cc1-c1ccccc1-c1ccccc1
InChIKey: UVPKNLYZFYMWGO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 372.34, ALogP 5.5, HBA 2, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CCCCOc1ccccc1-c1cc(C(F)(F)F)ccc1OCC(=O)O
InChIKey: WLRJBFZXJGVALQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 368.35, ALogP 5.01, HBA 3, HBD 1, PSA 55.76, QED 0.67
Compound (SMILES): CN(c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(Cl)c1)S(C)(=O)=O
InChIKey: USPKBVJAPGRDPR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 437.82, ALogP 3.89, HBA 4, HBD 1, PSA 83.91, QED 0.74
Compound (SMILES): Cc1cc(N(C)S(C)(=O)=O)ccc1-c1cc(C(F)(F)F)ccc1OCC(=O)O
InChIKey: ZDNBNAYDTFTYCS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 417.41, ALogP 3.54, HBA 4, HBD 1, PSA 83.91, QED 0.78
Compound (SMILES): CN(c1ccc(-c2cc(F)ccc2OCC(=O)O)c(Cl)c1)S(C)(=O)=O
InChIKey: WBTRGYNCKRJCSO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 387.82, ALogP 3.01, HBA 4, HBD 1, PSA 83.91, QED 0.82
Compound (SMILES): N#Cc1ccc(F)c(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c1
InChIKey: HKAAVWSTGFVPGS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 339.24, ALogP 3.85, HBA 3, HBD 1, PSA 70.32, QED 0.86
Compound (SMILES): Cc1ccc(C#N)cc1-c1cc(C(F)(F)F)ccc1OCC(=O)O
InChIKey: ITXSYJKPQOUJKF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 335.28, ALogP 4.02, HBA 3, HBD 1, PSA 70.32, QED 0.92
Compound (SMILES): N#Cc1cccc(-c2cc(Cl)ccc2OCC(=O)O)c1
InChIKey: LKVOYKPVSRJIAP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in CHO cells assessed as inhibition of PGD2-induced calcium flux in presence of 1% bovine serum albumin
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 287.7, ALogP 3.34, HBA 3, HBD 1, PSA 70.32, QED 0.94
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(Cl)c1
InChIKey: KZYSDCNLDBFBOK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 408.78, ALogP 3.89, HBA 4, HBD 1, PSA 80.67, QED 0.81
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(Cl)c1
InChIKey: BKMNDIUYMMHTDG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 422.81, ALogP 4.28, HBA 4, HBD 1, PSA 80.67, QED 0.75
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(C)c1
InChIKey: KDOSMMYSHYZFQE-UHFFFAOYSA-N
Target: Chemoattractant receptor-homologous molecule expressed on Th2 cells (SINGLE PROTEIN), Cavia porcellus
UniProt: Q56D28
Assay: Binding affinity to guinea pig CRTh2 receptor
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 402.39, ALogP 3.94, HBA 4, HBD 1, PSA 80.67, QED 0.79
Compound (SMILES): O=C(O)COc1ccc(C(F)(F)F)cc1-c1ccc2c(c1)CCS2(=O)=O
InChIKey: RGQCCRLABIGEEH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 386.35, ALogP 3.17, HBA 4, HBD 1, PSA 80.67, QED 0.87
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)cc1
InChIKey: MREHKHMPXVGCAP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 354.81, ALogP 3.26, HBA 4, HBD 1, PSA 80.67, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(Cl)c1
InChIKey: RRDSWNIAKIQLQS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 375.23, ALogP 3.53, HBA 4, HBD 1, PSA 80.67, QED 0.86
Compound (SMILES): CCc1ccc(OCC(=O)O)c(-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: WLNJRTDPWJKTFG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 334.39, ALogP 2.78, HBA 4, HBD 1, PSA 80.67, QED 0.88
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(F)c1
InChIKey: MNOSYFBXUCZGCA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 372.8, ALogP 3.4, HBA 4, HBD 1, PSA 80.67, QED 0.84
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(C)c1
InChIKey: LTELLSHJEKDTRM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 368.84, ALogP 3.57, HBA 4, HBD 1, PSA 80.67, QED 0.84
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(Cl)c1
InChIKey: CNMBRSATMDIDOG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 389.26, ALogP 3.92, HBA 4, HBD 1, PSA 80.67, QED 0.81
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(C(F)(F)F)c1
InChIKey: PZPVQKKTULQJKR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 422.81, ALogP 4.28, HBA 4, HBD 1, PSA 80.67, QED 0.75
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2O[C@H](C)C(=O)O)c(C)c1
InChIKey: UTDANZPJNOWLLZ-GFCCVEGCSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 416.42, ALogP 4.33, HBA 4, HBD 1, PSA 80.67, QED 0.76
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2O[C@@H](C)C(=O)O)c(C)c1
InChIKey: UTDANZPJNOWLLZ-LBPRGKRZSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 416.42, ALogP 4.33, HBA 4, HBD 1, PSA 80.67, QED 0.76
Compound (SMILES): CCC(Oc1ccc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)CC)cc1C)C(=O)O
InChIKey: GCJIORHCPZEYFY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 430.44, ALogP 4.72, HBA 4, HBD 1, PSA 80.67, QED 0.69
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OC(C)(C)C(=O)O)c(C)c1
InChIKey: PUFLNZXJKBHKDC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 3981 nM (pChEMBL 5.400000095367432)
Descriptors: MW 430.44, ALogP 4.72, HBA 4, HBD 1, PSA 80.67, QED 0.72
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2CCC(=O)O)c(C)c1
InChIKey: RUOLUVWKKUNVSF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 400.42, ALogP 4.49, HBA 3, HBD 1, PSA 71.44, QED 0.78
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(N)=O)c(C)c1
InChIKey: IIMHZOFZEZTKQT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 401.41, ALogP 3.34, HBA 4, HBD 1, PSA 86.46, QED 0.8
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCc2nnn[nH]2)c(C)c1
InChIKey: TUTUOJPVOVPSEA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 426.42, ALogP 3.57, HBA 6, HBD 1, PSA 97.83, QED 0.65
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2O[C@H](C)C(=O)O)c(Cl)c1
InChIKey: GBVPNEKWRGIPPU-SNVBAGLBSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 436.84, ALogP 4.67, HBA 4, HBD 1, PSA 80.67, QED 0.71
Compound (SMILES): C[C@@H](Oc1ccc(C(F)(F)F)cc1-c1cccc(C#N)c1)C(=O)O
InChIKey: NGANXYIPATXYJN-SNVBAGLBSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 335.28, ALogP 4.1, HBA 3, HBD 1, PSA 70.32, QED 0.91
Compound (SMILES): CC/C=C/COc1ccc(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: PYAANSFDGRQQCG-NFQFPNEVSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells using methyl-alpha-D-glucopyranoside by liquid scintillation counting
Measurement: IC50 = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 414.5, ALogP 2.14, HBA 6, HBD 4, PSA 99.38, QED 0.49
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc3c(c2)Cc2ccc(cc2)OC/C=C/CCC3)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: WJSQWIJDSWCUKE-NAEZJVSPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells using methyl-alpha-D-glucopyranoside by liquid scintillation counting
Measurement: IC50 = 89.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 426.51, ALogP 2.06, HBA 6, HBD 4, PSA 99.38, QED 0.55
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc3c(c2)Cc2ccc(cc2)OC/C=C/CCCC3)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BLIXKORVTSPRQD-VCNVZYBUSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells using methyl-alpha-D-glucopyranoside by liquid scintillation counting
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 440.54, ALogP 2.45, HBA 6, HBD 4, PSA 99.38, QED 0.54
Compound (SMILES): Cc1cc(Nc2cc(C)c(C#N)c(SCCCCCC(C)(C)O)n2)n[nH]1
InChIKey: DGCCLQLTEFJOAA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of phosphotransferase activity of recombinant aurora A expressed in HeLa cells
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 373.53, ALogP 4.46, HBA 6, HBD 3, PSA 97.62, QED 0.44
Compound (SMILES): Cc1cc(Nc2cc(C)c(C#N)c(NCCCCCC(C)(C)O)n2)n[nH]1
InChIKey: PKQCUGMTXSBKHJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of phosphotransferase activity of recombinant aurora A expressed in HeLa cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 356.47, ALogP 3.78, HBA 6, HBD 4, PSA 109.65, QED 0.51
Compound (SMILES): Cc1cc(Nc2cc(C)c(C#N)c(NC(C)CCCC(C)(C)O)n2)n[nH]1.Cl
InChIKey: DXVATYHPJJPMIN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of phosphotransferase activity of recombinant aurora A expressed in HeLa cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 356.47, ALogP 3.78, HBA 6, HBD 4, PSA 109.65, QED 0.57
Compound (SMILES): Cc1cc(Nc2cc(C)c(C#N)c(N[C@@H](C)CCCC(C)(C)O)n2)n[nH]1
InChIKey: XHHRGYCOEVNAKV-ZDUSSCGKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of phosphotransferase activity of recombinant aurora A expressed in HeLa cells
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 356.47, ALogP 3.78, HBA 6, HBD 4, PSA 109.65, QED 0.57