lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN1C(=O)C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21)N1CCC(Cc2ccccc2)C1
InChIKey: ADXYLZDRWMSWLX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor assessed as increase in CCK8-induced calcium release incubated in dark for 30 mins followed by light incubation for 30 mins measured by FLIPR assay
Measurement: EC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 606.73, ALogP 6.18, HBA 5, HBD 1, PSA 87.12, QED 0.24
Compound (SMILES): Cc1nc(N2CCC(N3CCOCC3)CC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12
InChIKey: CXIJRPMGXAAZGG-RUDMXATFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 492.02, ALogP 4.54, HBA 6, HBD 1, PSA 70.59, QED 0.53
Compound (SMILES): Cc1nc(N2CCC(N3CCOCC3)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: SBJXSLMVEVXKIR-RUDMXATFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 541.57, ALogP 4.79, HBA 7, HBD 1, PSA 79.82, QED 0.45
Compound (SMILES): Cc1nc(N2CCC(N3CCOCC3=O)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: NKOTWZZRMWMDNI-RUDMXATFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 555.56, ALogP 4.32, HBA 7, HBD 1, PSA 96.89, QED 0.45
Compound (SMILES): Cc1nc(N2CCC(N3CCCCC3=O)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: AQMDWSLAJBAKTJ-KPKJPENVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 553.59, ALogP 5.47, HBA 6, HBD 1, PSA 87.66, QED 0.41
Compound (SMILES): Cc1nc(N2CCC(N3CCCC3=O)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: FPPXBXDJKKLXJX-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 539.56, ALogP 5.08, HBA 6, HBD 1, PSA 87.66, QED 0.44
Compound (SMILES): C/C(=C\C(=O)Nc1ccc2nc(N3CCC(N4CCCC4=O)CC3)nc(C)c2c1)c1ccc(OC(F)(F)F)cc1
InChIKey: PCGFEMQZPUYTBH-FBMGVBCBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 553.59, ALogP 5.47, HBA 6, HBD 1, PSA 87.66, QED 0.41
Compound (SMILES): Cc1nc(N2CCC(N3CCCC3=O)CC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12
InChIKey: GHLQEKCZCZRZDW-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 490.01, ALogP 4.83, HBA 5, HBD 1, PSA 78.43, QED 0.52
Compound (SMILES): C/C(=C\C(=O)Nc1ccc2nc(N3CCC(N4CCCC4=O)CC3)nc(C)c2c1)c1ccc(Cl)cc1
InChIKey: ATFTUBUFUYXQQA-FBMGVBCBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 504.03, ALogP 5.22, HBA 5, HBD 1, PSA 78.43, QED 0.48
Compound (SMILES): Cc1nc(N2CCC(N3CCCS3(=O)=O)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: LCGNRPSUFRILES-BJMVGYQFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 575.61, ALogP 4.49, HBA 7, HBD 1, PSA 104.73, QED 0.43
Compound (SMILES): Cc1nc(N2CCC(N3C(=O)CCC3=O)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: ZFMWILDHXFMBDB-RUDMXATFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 553.54, ALogP 4.61, HBA 7, HBD 1, PSA 104.73, QED 0.35
Compound (SMILES): Cc1nc(N2CCC(N3CCOC3=O)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: MAPBXAOIQWVKOY-RUDMXATFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 541.53, ALogP 4.91, HBA 7, HBD 1, PSA 96.89, QED 0.44
Compound (SMILES): Cc1nc(N2CCC(N3CC(C)(C)OC3=O)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: VJWQBVKSCZYOTH-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 569.58, ALogP 5.69, HBA 7, HBD 1, PSA 96.89, QED 0.38
Compound (SMILES): Cc1nc(N2CCC(N3CCNC3=O)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: ZIFGIPYSZZOZKD-RUDMXATFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 540.55, ALogP 4.48, HBA 6, HBD 2, PSA 99.69, QED 0.45
Compound (SMILES): Cc1nc(N2CCC(N3CCN(C)C3=O)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: MQGZHPDIMBWCGK-BJMVGYQFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 554.57, ALogP 4.82, HBA 6, HBD 1, PSA 90.9, QED 0.44
Compound (SMILES): Cc1nc(N2CCC(N3CCNS3(=O)=O)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: REZGOENDOBTDIU-RUDMXATFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 576.6, ALogP 3.61, HBA 7, HBD 2, PSA 116.76, QED 0.43
Compound (SMILES): Cc1nc(N2CCC(N3CCN(C)S3(=O)=O)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: ZXKQTSXPMBBASV-BJMVGYQFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 590.63, ALogP 3.95, HBA 7, HBD 1, PSA 107.97, QED 0.43
Compound (SMILES): Cc1nc(N2CCC(NC(=O)C3CC3)CC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12
InChIKey: UDWIWMSIWCEFHC-NYYWCZLTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 490.01, ALogP 4.74, HBA 5, HBD 2, PSA 87.22, QED 0.49
Compound (SMILES): Cc1nc(N2CCC(NS(C)(=O)=O)CC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12
InChIKey: APJHPDHCTJFODM-BJMVGYQFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 500.02, ALogP 3.76, HBA 6, HBD 2, PSA 104.29, QED 0.5
Compound (SMILES): C/C(=C\C(=O)Nc1ccc2nc(N3CCC(NS(C)(=O)=O)CC3)nc(C)c2c1)c1ccc(Cl)cc1
InChIKey: JEDWKYAQYBVVLM-JQIJEIRASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 514.05, ALogP 4.15, HBA 6, HBD 2, PSA 104.29, QED 0.48
Compound (SMILES): Cc1nc(N2CCC(NC(=O)CO)CC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12
InChIKey: UFEZSPPUQRKFRG-RUDMXATFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 479.97, ALogP 3.32, HBA 6, HBD 3, PSA 107.45, QED 0.47
Compound (SMILES): COCC(=O)NC1CCN(c2nc(C)c3cc(NC(=O)/C=C/c4ccc(Cl)cc4)ccc3n2)CC1
InChIKey: AYPYBHONFLZDMF-BJMVGYQFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 494, ALogP 3.97, HBA 6, HBD 2, PSA 96.45, QED 0.48
Compound (SMILES): Cc1nc(N2CCC(NC(=O)CO)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: CHMSMLLJGXNQMJ-RUDMXATFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 529.52, ALogP 3.57, HBA 7, HBD 3, PSA 116.68, QED 0.4
Compound (SMILES): COCC(=O)NC1CCN(c2nc(C)c3cc(NC(=O)/C=C/c4ccc(OC(F)(F)F)cc4)ccc3n2)CC1
InChIKey: QPPDAMYMXAOOBP-BJMVGYQFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 543.55, ALogP 4.22, HBA 7, HBD 2, PSA 105.68, QED 0.41
Compound (SMILES): COCC(=O)N(C)C1CCN(c2nc(C)c3cc(NC(=O)/C=C/c4ccc(OC(F)(F)F)cc4)ccc3n2)CC1
InChIKey: TUUVRWKXDRBNGO-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 557.57, ALogP 4.56, HBA 7, HBD 1, PSA 96.89, QED 0.41
Compound (SMILES): Cc1nc(N2CCC(N(C)C(=O)CO)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: OVBMBOAFMCWZQK-BJMVGYQFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 543.55, ALogP 3.91, HBA 7, HBD 2, PSA 107.89, QED 0.44
Compound (SMILES): Cc1nc(N2CCC(NS(=O)(=O)N(C)C)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: IPKAHEIDQLFAOX-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human recombinant MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH-induced IP3 accumulation response preincubated for 10 mins prior MCH peptide-stimulation measured after 45 mins by IP3-SPA-YSI assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 578.62, ALogP 3.85, HBA 7, HBD 2, PSA 116.76, QED 0.39
Compound (SMILES): CO[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIKey: QXWUAOXRWVSNDB-DBRKOABJSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: Inhibition of rabbit muscle FBA assessed as inhibition of FBP cleavage by spectrophotometry
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 356.16, ALogP -2.7, HBA 8, HBD 7, PSA 203.44, QED 0.2
Compound (SMILES): CCO[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIKey: AUJSYRIHPYQIJY-WCTZXXKLSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: Inhibition of rabbit muscle FBA assessed as inhibition of FBP cleavage by spectrophotometry
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 370.18, ALogP -2.31, HBA 8, HBD 7, PSA 203.44, QED 0.19
Compound (SMILES): O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)OCCCc1ccccc1
InChIKey: QZMYEEYVCDTZDF-KBUPBQIOSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: Inhibition of rabbit muscle FBA assessed as inhibition of FBP cleavage by spectrophotometry
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 460.31, ALogP -0.69, HBA 8, HBD 7, PSA 203.44, QED 0.14
Compound (SMILES): CCCCC[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIKey: GACFGVWHDZXULL-CHWFTXMASA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: Inhibition of rabbit muscle FBA assessed as inhibition of FBP cleavage by spectrophotometry
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 412.27, ALogP -1.4, HBA 8, HBD 8, PSA 214.44, QED 0.13
Compound (SMILES): COc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1
InChIKey: OUHYVMRLNNJJMN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in U2OS cells coexpressing eGFP assessed as receptor internalization after 1 hr by microscopic analysis
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 403.94, ALogP 4.47, HBA 4, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): O=C1C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc2N1CC(=O)N1CCCC1Cc1ccccn1
InChIKey: ONXZTZUKNBADAJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor assessed as increase in CCK8-induced calcium release incubated in dark for 30 mins followed by light incubation for 30 mins measured by FLIPR assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 607.72, ALogP 5.72, HBA 6, HBD 1, PSA 100.01, QED 0.25
Compound (SMILES): O=C1C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc2N1CC(=O)N1CCCCC1c1ccccc1
InChIKey: BOSVNAQHOMRMEL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor assessed as increase in CCK8-induced calcium release incubated in dark for 30 mins followed by light incubation for 30 mins measured by FLIPR assay
Measurement: EC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 606.73, ALogP 6.84, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): O=C1C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc2N1CC(=O)N1CCCC1c1ccccc1
InChIKey: VKQTUFNCTCCIAR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor assessed as increase in CCK8-induced calcium release incubated in dark for 30 mins followed by light incubation for 30 mins measured by FLIPR assay
Measurement: EC50 = 2116.8 nM (pChEMBL 5.670000076293945)
Descriptors: MW 592.7, ALogP 6.45, HBA 5, HBD 1, PSA 87.12, QED 0.24
Compound (SMILES): CC(C)C1CCCCN1C(=O)CN1C(=O)C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: GOGUYEFIGCXTHW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor assessed as increase in CCK8-induced calcium release incubated in dark for 30 mins followed by light incubation for 30 mins measured by FLIPR assay
Measurement: EC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 572.71, ALogP 6.13, HBA 5, HBD 1, PSA 87.12, QED 0.27
Compound (SMILES): O=C1C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc2N1CC(=O)N1CCCCC1Cc1ccccc1
InChIKey: XXEIMWULYPTOLF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor assessed as increase in CCK8-induced calcium release incubated in dark for 30 mins followed by light incubation for 30 mins measured by FLIPR assay
Measurement: EC50 = 84.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 620.76, ALogP 6.71, HBA 5, HBD 1, PSA 87.12, QED 0.21
Compound (SMILES): O=C1C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc2N1CC(=O)N1CCCCC1CC1CCCCC1
InChIKey: SLBVRDIMZMZBJE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor assessed as increase in CCK8-induced calcium release incubated in dark for 30 mins followed by light incubation for 30 mins measured by FLIPR assay
Measurement: EC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 626.8, ALogP 7.44, HBA 5, HBD 1, PSA 87.12, QED 0.2
Compound (SMILES): O=C1C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc2N1CC(=O)N1CCCCC1Cc1ccccn1
InChIKey: GCZGKSLWBKTYMA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor assessed as increase in CCK8-induced calcium release incubated in dark for 30 mins followed by light incubation for 30 mins measured by FLIPR assay
Measurement: EC50 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 621.75, ALogP 6.11, HBA 6, HBD 1, PSA 100.01, QED 0.23
Compound (SMILES): O=C1C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc2N1CC(=O)N1CCCCC1Cc1ccncc1
InChIKey: WVSOYXIIIWSZHL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor assessed as increase in CCK8-induced calcium release incubated in dark for 30 mins followed by light incubation for 30 mins measured by FLIPR assay
Measurement: EC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 621.75, ALogP 6.11, HBA 6, HBD 1, PSA 100.01, QED 0.23
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2n[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: NQJDEFGZTFBIOH-NDEPHWFRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor assessed as increase in CCK8-induced calcium release incubated in dark for 30 mins followed by light incubation for 30 mins measured by FLIPR assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 595.71, ALogP 5.92, HBA 6, HBD 1, PSA 100.01, QED 0.24
Compound (SMILES): COCCC1CCCCN1C(=O)CN1C(=O)[C@@H](Cc2n[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: WQSSRJFWNHCCOZ-JKGBFCRXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor assessed as increase in CCK8-induced calcium release incubated in dark for 30 mins followed by light incubation for 30 mins measured by FLIPR assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 589.7, ALogP 4.9, HBA 7, HBD 1, PSA 109.24, QED 0.28
Compound (SMILES): O=C1[C@@H](Cc2n[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc2N1CC(=O)N1CCCCC1Cc1ccccc1
InChIKey: HKGBTCUFUULILA-TXDWVUBVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor assessed as increase in CCK8-induced calcium release incubated in dark for 30 mins followed by light incubation for 30 mins measured by FLIPR assay
Measurement: EC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 621.75, ALogP 6.11, HBA 6, HBD 1, PSA 100.01, QED 0.23
Compound (SMILES): Cc1cccc(CC2CCCCN2C(=O)CN2C(=O)[C@@H](Cc3n[nH]c4ccccc34)c3nnc(-c4ccccc4)n3-c3ccccc32)c1
InChIKey: DXQILTBKODCQIQ-RDFOUATCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor assessed as increase in CCK8-induced calcium release incubated in dark for 30 mins followed by light incubation for 30 mins measured by FLIPR assay
Measurement: EC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 635.77, ALogP 6.42, HBA 6, HBD 1, PSA 100.01, QED 0.22
Compound (SMILES): Cc1cc(C)cc(C[C@H]2CCCCN2C(=O)CN2C(=O)[C@@H](Cc3n[nH]c4ccccc34)c3nnc(-c4ccccc4)n3-c3ccccc32)c1
InChIKey: ZJGPYSQTJSMQNL-BHYZAODMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor assessed as increase in CCK8-induced calcium release incubated in dark for 30 mins followed by light incubation for 30 mins measured by FLIPR assay
Measurement: EC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 649.8, ALogP 6.72, HBA 6, HBD 1, PSA 100.01, QED 0.21
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)CCc5ccccc54)CC3)c(OC/C=C/I)c2)CC1
InChIKey: ZJWAEMNLDJQLSS-SYZQJQIISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Microtus ochrogaster
UniProt: Q9WTV9
Assay: Displacement of [125I]-LVA from prairie vole vasopressin V1A receptor after 72 hrs
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 707.63, ALogP 4.33, HBA 6, HBD 0, PSA 96.46, QED 0.36
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)CCc5ccccc54)CC3)c(OC/C=C\I)c2)CC1
InChIKey: ZJWAEMNLDJQLSS-TVPGTPATSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Microtus ochrogaster
UniProt: Q9WTV9
Assay: Displacement of [125I]-LVA from prairie vole vasopressin V1A receptor after 72 hrs
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 707.63, ALogP 4.33, HBA 6, HBD 0, PSA 96.46, QED 0.36
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)CCc5ccccc54)CC3)c(OCCF)c2)CC1
InChIKey: SYRRIFTXJYXCIX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Microtus ochrogaster
UniProt: Q9WTV9
Assay: Displacement of [125I]-LVA from prairie vole vasopressin V1A receptor after 72 hrs
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 587.71, ALogP 3.35, HBA 6, HBD 0, PSA 96.46, QED 0.45
Compound (SMILES): CCc1ccc(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: IFXKITZDCPUFFU-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK cells assessed as [14-C]AMG uptake preincubated for 10 mins followed by [14-C]AMG addition measured after 120 mins by liquid scintillation counting
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 358.43, ALogP 1.35, HBA 5, HBD 4, PSA 90.15, QED 0.65
Compound (SMILES): Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: WUQFEMGACGWUFQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 343.39, ALogP 0.19, HBA 9, HBD 1, PSA 102.52, QED 0.84
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha H1047R mutant using [gamma33P]ATP by filter binding assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(=O)[nH]1
InChIKey: FKMCCIFWUAKGRD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A0G2K344
Assay: Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 359.39, ALogP -0.52, HBA 9, HBD 2, PSA 122.49, QED 0.75
Compound (SMILES): Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIKey: FLZJMDDNGUIYDW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1L0
Assay: Inhibition of PI3Kbeta in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 411.39, ALogP 1.21, HBA 9, HBD 1, PSA 102.52, QED 0.8
Compound (SMILES): COc1cc(OC2CCN(S(C)(=O)=O)CC2)ccc1CC(=O)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: FAVRBEXAAWYPRQ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Microtus ochrogaster
UniProt: Q9WTV9
Assay: Displacement of [125I]-LVA from prairie vole vasopressin V1A receptor after 72 hrs
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 555.7, ALogP 3.01, HBA 6, HBD 0, PSA 96.46, QED 0.52
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)CCc5ccccc54)CC3)c(O)c2)CC1
InChIKey: LIABWJWBDLOQQY-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-AVP from human V1A receptor after 1.5 hrs by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 541.67, ALogP 2.71, HBA 6, HBD 1, PSA 107.46, QED 0.6
Compound (SMILES): Cn1cc(-c2cccc(-c3cnc(N)c(C(=O)N[C@H]4C5CC6CC4C[C@@](O)(C6)C5)n3)c2)cn1
InChIKey: KADWYJUBGMHRCN-NNXBCOKFSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of human Lyn
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 444.54, ALogP 2.8, HBA 7, HBD 3, PSA 118.95, QED 0.57
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: AHFWIQIYAXSLBA-RQXATKFSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of SGLT2 (unknown origin)
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 404.46, ALogP 2.15, HBA 6, HBD 4, PSA 90.15, QED 0.54
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(O)c(Br)c1
InChIKey: BXNBJOXWUKTWQF-YWEYNIOJSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by Cheng-Prusoff analysis
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 316.2, ALogP 2.64, HBA 4, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): COc1ccc2c(ccc[n+]2C)c1.[I-]
InChIKey: HIXUTNXIYGSZHT-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 49730 nM (pChEMBL 4.300000190734863)
Descriptors: MW 174.22, ALogP 1.67, HBA 1, HBD 0, PSA 13.11, QED 0.6
Compound (SMILES): COc1ccc2c(ccc[n+]2Cc2ccccc2)c1.[I-]
InChIKey: OBWBUANSNXZJQE-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 250.32, ALogP 3.18, HBA 1, HBD 0, PSA 13.11, QED 0.65
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(ccn4CCC(=O)O)c3)no2)cc1Cl
InChIKey: QFOCXKVUZZDCDL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as Ca2+ mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.87, ALogP 5.27, HBA 6, HBD 1, PSA 90.38, QED 0.43
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4ccn(CCC(=O)O)c4c3)no2)cc1Cl
InChIKey: SESKQGTYXJIMSH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as Ca2+ mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.87, ALogP 5.27, HBA 6, HBD 1, PSA 90.38, QED 0.43
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c(CCC(=O)O)c[nH]c34)no2)cc1Cl
InChIKey: MCHUWKYIGGNCCP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as Ca2+ mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.87, ALogP 5.34, HBA 5, HBD 2, PSA 101.24, QED 0.41
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(CCC(=O)O)c[nH]c4c3)no2)cc1Cl
InChIKey: MMXGDFLGEGOJHJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as Ca2+ mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.87, ALogP 5.34, HBA 5, HBD 2, PSA 101.24, QED 0.41
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4[nH]c(CCC(=O)O)cc4c3)no2)cc1Cl
InChIKey: BDCWNTKFYUWIAJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as Ca2+ mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.87, ALogP 5.34, HBA 5, HBD 2, PSA 101.24, QED 0.41
Compound (SMILES): CC(C)Oc1ncc(-c2nc(-c3cccc4c(CCC(=O)O)c[nH]c34)no2)cc1Cl
InChIKey: JMIFOBXVJXOAPQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as Ca2+ mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.86, ALogP 4.74, HBA 6, HBD 2, PSA 114.13, QED 0.44
Compound (SMILES): Cc1nn2c(=O)cc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1Cl
InChIKey: JERUPDZCEQJOGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 394.26, ALogP 2.39, HBA 7, HBD 0, PSA 64.66, QED 0.68
Compound (SMILES): CSc1nn2c(=O)cc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1Cl
InChIKey: QZBWMSUPQAMTOI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 426.33, ALogP 2.8, HBA 8, HBD 0, PSA 64.66, QED 0.6
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3cccc(Cl)c3Cl)c(C3CC3)nn12
InChIKey: KTMLCPCWNLTDRL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 420.3, ALogP 2.96, HBA 7, HBD 0, PSA 64.66, QED 0.65
Compound (SMILES): Cc1nn2c(=O)cc(N3CCOC(C)C3)nc2n1Cc1cccc(Cl)c1Cl
InChIKey: XAWLMFFLUSASPB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.29, ALogP 2.78, HBA 7, HBD 0, PSA 64.66, QED 0.67
Compound (SMILES): CSc1nn2c(=O)cc(-c3ccncc3)nc2n1Cc1cccc(Cl)c1Cl
InChIKey: IZSDHGXDTMEXJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 418.31, ALogP 4.03, HBA 7, HBD 0, PSA 65.08, QED 0.47
Compound (SMILES): Cc1c(Cn2c(C)nn3c(=O)cc(N4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: ZUZPKPRXZFEGST-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 407.4, ALogP 2.41, HBA 7, HBD 0, PSA 64.66, QED 0.67
Compound (SMILES): CSc1nn2c(=O)cc(N3CCOCC3)nc2n1Cc1cccc(C(F)(F)F)c1C
InChIKey: JGXLVHIJLDKGLV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 439.46, ALogP 2.83, HBA 8, HBD 0, PSA 64.66, QED 0.58
Compound (SMILES): Cc1c(Cn2c(C3CC3)nn3c(=O)cc(N4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: PDMGPKZGKAXAHK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 433.43, ALogP 2.98, HBA 7, HBD 0, PSA 64.66, QED 0.63
Compound (SMILES): Cc1c(Cn2c(C)nn3c(=O)cc(N4CCOC(C)C4)nc23)cccc1C(F)(F)F
InChIKey: PWCCAWLTAYDKPM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by continuous read time resolved fluorescence resonance energy transfer displacement assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 421.42, ALogP 2.8, HBA 7, HBD 0, PSA 64.66, QED 0.65
Compound (SMILES): COc1ccc(-c2nnc(SCc3cccc(Cl)c3)o2)c(O)c1
InChIKey: IKIKUZDXDWLMQE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human wild type PI3Kbeta expressed in Sf21 cells co-expressing N-terminal His-tagged human p85a using L-alpha-phosphatidylinositol substrate by TLC based phosphor imaging
Measurement: IC50 = 43670 nM (pChEMBL 4.360000133514404)
Descriptors: MW 348.81, ALogP 4.4, HBA 6, HBD 1, PSA 68.38, QED 0.69
Compound (SMILES): COc1ccc(-c2nnc(SCc3ccccc3F)o2)c(O)c1
InChIKey: QWTQLHKDIOGSAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human wild type PI3Kbeta expressed in Sf21 cells co-expressing N-terminal His-tagged human p85a using L-alpha-phosphatidylinositol substrate by TLC based phosphor imaging
Measurement: IC50 = 51750 nM (pChEMBL 4.289999961853027)
Descriptors: MW 332.36, ALogP 3.88, HBA 6, HBD 1, PSA 68.38, QED 0.72
Compound (SMILES): COc1ccc(-c2nnc(SCc3ccc(F)cc3)o2)c(O)c1
InChIKey: SZVWTOUGWSUZSG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human wild type PI3Kbeta expressed in Sf21 cells co-expressing N-terminal His-tagged human p85a using L-alpha-phosphatidylinositol substrate by TLC based phosphor imaging
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.36, ALogP 3.88, HBA 6, HBD 1, PSA 68.38, QED 0.72
Compound (SMILES): COc1ccc(-c2nnc(SCc3cccc([N+](=O)[O-])c3)o2)c(O)c1
InChIKey: NTBVVOZCDZFZAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human wild type PI3Kbeta expressed in Sf21 cells co-expressing N-terminal His-tagged human p85a using L-alpha-phosphatidylinositol substrate by TLC based phosphor imaging
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.36, ALogP 3.65, HBA 8, HBD 1, PSA 111.52, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(S)nc3ccc(C)cc32)cc1
InChIKey: SHJYUZGWMRLZIY-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as inhibition of MDP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 318.42, ALogP 3.18, HBA 5, HBD 1, PSA 51.96, QED 0.74
Compound (SMILES): Nc1nc2ccccc2n1CCC(=O)c1ccc(Cl)cc1
InChIKey: HDPKIGRYBURQND-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as inhibition of MDP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 299.76, ALogP 3.54, HBA 4, HBD 1, PSA 60.91, QED 0.75
Compound (SMILES): Cc1cccc2c3c(n(Cc4ccc(C(=O)NO)cc4)c12)CCN(C)C3
InChIKey: OMTXCPOBTKYTBJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 349.43, ALogP 3.1, HBA 4, HBD 2, PSA 57.5, QED 0.56
Compound (SMILES): Cc1ccc2c3c(n(Cc4ccc(C(=O)NO)cc4)c2c1)CCN(C)C3
InChIKey: BHKGZSMGHYSGNO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 349.43, ALogP 3.1, HBA 4, HBD 2, PSA 57.5, QED 0.56
Compound (SMILES): Cc1ccc2c(c1)c1c(n2Cc2ccc(C(=O)NO)cc2)CCN(C)C1
InChIKey: PVWRCAZTXZIOII-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 349.43, ALogP 3.1, HBA 4, HBD 2, PSA 57.5, QED 0.56
Compound (SMILES): Cc1cc(C)c2c3c(n(Cc4ccc(C(=O)NO)cc4)c2c1)CCN(C)C3
InChIKey: YVDHMFIIZSEMKV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 363.46, ALogP 3.41, HBA 4, HBD 2, PSA 57.5, QED 0.55
Compound (SMILES): CN1CCc2c(c3cc(C(C)(C)C)ccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIKey: DUAKPHBKVJHHKA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.52, ALogP 4.09, HBA 4, HBD 2, PSA 57.5, QED 0.52
Compound (SMILES): COc1ccc2c(c1)c1c(n2Cc2ccc(C(=O)NO)cc2)CCN(C)C1
InChIKey: YHBNFJOUHJUKJZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 365.43, ALogP 2.81, HBA 5, HBD 2, PSA 66.73, QED 0.55
Compound (SMILES): CN1CCc2c(c3cc(Cl)ccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIKey: NQDXNOGEPFSYNO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 369.85, ALogP 3.45, HBA 4, HBD 2, PSA 57.5, QED 0.55
Compound (SMILES): CN1CCc2c(c3cc(Br)ccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIKey: CXECCEZNBYFEIP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 414.3, ALogP 3.56, HBA 4, HBD 2, PSA 57.5, QED 0.51
Compound (SMILES): CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIKey: GOVYBPLHWIEHEJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 335.41, ALogP 2.8, HBA 4, HBD 2, PSA 57.5, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIKey: JGYQOSVQMZKFGD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 8620 nM (pChEMBL 5.059999942779541)
Descriptors: MW 421.5, ALogP 4.1, HBA 5, HBD 2, PSA 83.8, QED 0.49
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4ccccc42)CNCC3)cc1
InChIKey: LATMEIQYSFAHCY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 321.38, ALogP 2.45, HBA 4, HBD 3, PSA 66.29, QED 0.51
Compound (SMILES): CCN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIKey: BYJHHFXRFDLYSZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 349.43, ALogP 3.19, HBA 4, HBD 2, PSA 57.5, QED 0.56
Compound (SMILES): CC(C)Oc1ncc(-c2nc(-c3cccc4c(CCC(=O)O)c[nH]c34)no2)cc1C(F)(F)F
InChIKey: ZIXSBUAKCDOJJD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as Ca2+ mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.41, ALogP 5.1, HBA 6, HBD 2, PSA 114.13, QED 0.39
Compound (SMILES): Cc1cc(-c2nc(-c3cccc4c(CCC(=O)O)c[nH]c34)no2)cnc1OC(C)C
InChIKey: ZJGPBTFWGYOMMT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as Ca2+ mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.44, ALogP 4.39, HBA 6, HBD 2, PSA 114.13, QED 0.47
Compound (SMILES): COc1cc(-c2nc(-c3cccc4c(CCC(=O)O)c[nH]c34)no2)cnc1OC(C)C
InChIKey: SVPSZQCGHLZVAS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as Ca2+ mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.44, ALogP 4.09, HBA 7, HBD 2, PSA 123.36, QED 0.44
Compound (SMILES): CCOc1ccc(-c2nc(-c3cccc4c(CCC(=O)O)c[nH]c34)no2)cc1OCC
InChIKey: NJDCTFYNTHRTMS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor assessed as Ca2+ mobilization by GeneBLAzer assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.45, ALogP 4.7, HBA 6, HBD 2, PSA 110.47, QED 0.4