lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1[nH]nc(-c2ccc(O)c(O)c2O)c1-c1ccc(Cl)cc1
InChIKey: GXRUGOOHYOMAMW-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Inhibition of C-terminal 6His-tagged wild type human GYS1 using UDPG as substrate in presence of 1 mM G-6-P by 14C-glucose incorporation assay
Measurement: IC50 = 52900 nM (pChEMBL 4.28000020980835)
Descriptors: MW 316.74, ALogP 3.82, HBA 4, HBD 4, PSA 89.37, QED 0.54
Compound (SMILES): CC(=O)c1ccc(-n2c(-c3cc(-c4ccncc4)c(N4CCOCC4)s3)nc3ccccc3c2=O)cc1
InChIKey: RAJQBCXLPLDSMH-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 expressed in HEK293 cells assessed as PMA-stimulated transcriptional activation treated 24 hrs before PMA challenge measured after 20 to 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 508.6, ALogP 5.22, HBA 8, HBD 0, PSA 77.32, QED 0.3
Compound (SMILES): CCCCOc1ccc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)c(F)c1.F
InChIKey: FWSQKUFKMUUSSA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human Chem1 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 441.44, ALogP 3.4, HBA 5, HBD 4, PSA 122.24, QED 0.29
Compound (SMILES): CCCCOc1cc(F)c(-c2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)cc1F
InChIKey: SPYWTTPKTMFRKZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human Chem1 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 459.43, ALogP 3.54, HBA 5, HBD 4, PSA 122.24, QED 0.28
Compound (SMILES): CCCCOc1ccc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)cc1F
InChIKey: ULMHODUJXJVNJF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human Chem1 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 441.44, ALogP 3.4, HBA 5, HBD 4, PSA 122.24, QED 0.29
Compound (SMILES): CCCCOc1ccc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)cc1Cl
InChIKey: HZVGZOQMJPNOFO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human Chem1 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 457.89, ALogP 3.92, HBA 5, HBD 4, PSA 122.24, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSCCNC(=O)[C@H](N)CO)OC(=O)CCCCCCCCCCCCCCC
InChIKey: ADGSEILJLCTZEX-FZNHDDJXSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Inhibition of human TLR2 expressed in HEK-Blue-4 cells assessed as induction of NF-kappaB by SEAP assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 715.14, ALogP 9.57, HBA 8, HBD 3, PSA 127.95, QED 0.04
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](COC(=O)CCCCCCCCCCCCCCC)CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)OC.O=C(O)C(F)(F)F
InChIKey: OPGOUCPXVQLUCD-LXSLMTMVSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Inhibition of human TLR2 expressed in HEK-Blue-4 cells assessed as induction of NF-kappaB by SEAP assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 772.19, ALogP 8.69, HBA 9, HBD 4, PSA 157.05, QED 0.04
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2(F)F)NS(=O)(=O)c1cc(F)c(F)cc1F
InChIKey: AAYVABSRCANGGE-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 572.51, ALogP 5.41, HBA 4, HBD 1, PSA 83.55, QED 0.19
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2(F)F)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: WSTIXFZMRLYBCK-JLHYYAGUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 554.52, ALogP 5.27, HBA 4, HBD 1, PSA 83.55, QED 0.26
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2(F)F)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: FFMXUNLIUHLEMS-JLHYYAGUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 587.43, ALogP 6.3, HBA 4, HBD 1, PSA 83.55, QED 0.27
Compound (SMILES): CCCCn1c(=S)sc2c1ncn1nc(-c3ccco3)nc21
InChIKey: QHFYRCHXHNWYCV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by rapid filtration assay
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 331.43, ALogP 3.93, HBA 8, HBD 0, PSA 61.15, QED 0.53
Compound (SMILES): C=CCn1c(=S)sc2c1ncn1nc(-c3ccco3)nc21
InChIKey: NCNRJOXPEWXOGN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by rapid filtration assay
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 315.38, ALogP 3.32, HBA 8, HBD 0, PSA 61.15, QED 0.43
Compound (SMILES): S=c1sc2c(ncn3nc(-c4ccco4)nc23)n1-c1ccccc1
InChIKey: DTOKGNWGWMEHFP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by rapid filtration assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 351.42, ALogP 4.12, HBA 8, HBD 0, PSA 61.15, QED 0.45
Compound (SMILES): Fc1ccc(-n2c(=S)sc3c2ncn2nc(-c4ccco4)nc32)cc1
InChIKey: VQKFHYCWGRTRIE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by rapid filtration assay
Measurement: Ki = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 369.41, ALogP 4.26, HBA 8, HBD 0, PSA 61.15, QED 0.44
Compound (SMILES): S=c1sc2c(ncn3nc(-c4ccco4)nc23)n1-c1ccc(Cl)cc1
InChIKey: PJHIANAJWSDAOF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by rapid filtration assay
Measurement: Ki = 0.152 nM (pChEMBL 9.819999694824219)
Descriptors: MW 385.86, ALogP 4.77, HBA 8, HBD 0, PSA 61.15, QED 0.41
Compound (SMILES): S=c1sc2c(ncn3nc(-c4ccco4)nc23)n1-c1cccc(Cl)c1
InChIKey: ZECJRTTZUOTJLF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by rapid filtration assay
Measurement: Ki = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 385.86, ALogP 4.77, HBA 8, HBD 0, PSA 61.15, QED 0.41
Compound (SMILES): Cn1cc2c(nc(N(C(=O)c3ccccc3)C(=O)c3ccccc3)n3nc(-c4ccc(Cl)cc4)nc23)n1
InChIKey: JOZDSZQTJWNAIG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 507.94, ALogP 4.82, HBA 8, HBD 0, PSA 98.28, QED 0.32
Compound (SMILES): O=C(Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccccc3)nn12)c1ccccc1
InChIKey: VSWCOBIDKGRDKM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 459.51, ALogP 4.64, HBA 7, HBD 1, PSA 90, QED 0.39
Compound (SMILES): O=C(Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(Br)cc3)nn12)c1ccccc1
InChIKey: PCEGTWAEMUHEIY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 538.41, ALogP 5.4, HBA 7, HBD 1, PSA 90, QED 0.31
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccccc4)nc23)n1
InChIKey: MTMOVZKSTQOGHY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 562 nM (pChEMBL 6.25)
Descriptors: MW 383.42, ALogP 2.86, HBA 7, HBD 1, PSA 90, QED 0.52
Compound (SMILES): CC(C)N1C[C@@H](C(=O)N2C[C@@H](C)[C@](O)(c3ccccc3)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1
InChIKey: HSGLTPLGLIYMNU-OLJFDCSVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [3H] melanocortin-2 from human recombinant MC4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 456.58, ALogP 4.39, HBA 3, HBD 1, PSA 43.78, QED 0.74
Compound (SMILES): CC(C)N1C[C@@H](C(=O)N2C[C@@H](C)[C@](O)(c3ccc(Cl)cc3)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1
InChIKey: XXRMXJKLSFNUDJ-KYZOLGBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 491.02, ALogP 5.04, HBA 3, HBD 1, PSA 43.78, QED 0.65
Compound (SMILES): CC(C)N1C[C@@H](C(=O)N2C[C@@H](C)[C@](O)(c3ccc(F)cc3)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1
InChIKey: IYTUVFXIECWYAU-KYZOLGBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 474.57, ALogP 4.53, HBA 3, HBD 1, PSA 43.78, QED 0.71
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C4CCCN4)cc3)nc12
InChIKey: WBSPNPVOFBRUKC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 306.37, ALogP 2.75, HBA 3, HBD 3, PSA 83.8, QED 0.7
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C4CCNC4)cc3)nc12
InChIKey: AJHYSGSNCMPGLY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 306.37, ALogP 2.41, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CN1CCCC1c1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIKey: FOGFSNYHDLKAID-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 320.4, ALogP 3.1, HBA 3, HBD 2, PSA 75.01, QED 0.78
Compound (SMILES): NC(CO)(CCc1ccc(-c2ccc(Oc3ccccc3)cc2)cc1)COP(=O)(O)O
InChIKey: NRSOKUKPKITAQK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human Chem1 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 443.44, ALogP 3.88, HBA 5, HBD 4, PSA 122.24, QED 0.35
Compound (SMILES): NC(CO)(CCc1ccc(-c2ccc(Oc3ccccc3)cc2)cc1Cl)COP(=O)(O)O
InChIKey: DZBUZOQYHZEZEQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human Chem1 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 477.88, ALogP 4.53, HBA 5, HBD 4, PSA 122.24, QED 0.32
Compound (SMILES): NC(CO)(CCc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1Cl)COP(=O)(O)O
InChIKey: GBCJASGKMQEDNP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human Chem1 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 491.91, ALogP 4.32, HBA 5, HBD 4, PSA 122.24, QED 0.29
Compound (SMILES): NC(CO)(CCc1ccc(-c2ccc(OCc3ccccc3)cc2F)cc1)COP(=O)(O)O
InChIKey: UISRQTRAIGWARZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human Chem1 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 475.45, ALogP 3.8, HBA 5, HBD 4, PSA 122.24, QED 0.31
Compound (SMILES): CCOc1ccc(Cc2cccc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: GWUVCALZIGPECU-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 390.5, ALogP 1.91, HBA 6, HBD 4, PSA 90.15, QED 0.6
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2O)cc1
InChIKey: KEFWITBOOMNVKL-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 406.5, ALogP 1.61, HBA 7, HBD 5, PSA 110.38, QED 0.5
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2OC)cc1
InChIKey: PKPANRDLMZAJPM-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 420.53, ALogP 1.92, HBA 7, HBD 4, PSA 99.38, QED 0.54
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2F)cc1
InChIKey: WHTOKCOXLADFOJ-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 7960 nM (pChEMBL 5.099999904632568)
Descriptors: MW 408.49, ALogP 2.05, HBA 6, HBD 4, PSA 90.15, QED 0.59
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2(F)F)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: KFZLGIUUXIFPQJ-BUHFOSPRSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 552.99, ALogP 5.65, HBA 4, HBD 1, PSA 83.55, QED 0.31
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2(F)F)NS(=O)(=O)c1ccc(F)cc1
InChIKey: IQKLMJUDPLRATQ-XNTDXEJSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 536.53, ALogP 5.14, HBA 4, HBD 1, PSA 83.55, QED 0.35
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2(F)F)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: PVEFJNQDIIDFGY-XNTDXEJSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 552.99, ALogP 5.65, HBA 4, HBD 1, PSA 83.55, QED 0.31
Compound (SMILES): S=c1sc2c(ncn3nc(-c4ccco4)nc23)n1-c1ccccc1I
InChIKey: AQCYYAZSOFCFLZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by rapid filtration assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 477.31, ALogP 4.72, HBA 8, HBD 0, PSA 61.15, QED 0.27
Compound (SMILES): S=c1sc2c(ncn3nc(-c4ccco4)nc23)n1-c1ccc(I)cc1
InChIKey: QJCMFRSKBIEYMW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by rapid filtration assay
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 477.31, ALogP 4.72, HBA 8, HBD 0, PSA 61.15, QED 0.27
Compound (SMILES): S=c1sc2c(ncn3nc(-c4ccco4)nc23)n1-c1cccc(I)c1
InChIKey: GCWWPUIDBLGEII-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells after 60 mins by rapid filtration assay
Measurement: Ki = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 477.31, ALogP 4.72, HBA 8, HBD 0, PSA 61.15, QED 0.27
Compound (SMILES): S=c1sc2c(ncn3nc(-c4ccco4)nc23)n1CCc1ccccc1
InChIKey: XPAQPYZCAVWTII-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor measured by radioligand-based affinity assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 379.47, ALogP 4.37, HBA 8, HBD 0, PSA 61.15, QED 0.43
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccc(F)cc4)nc23)n1
InChIKey: VZVVPDLBYXFYCO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 401.41, ALogP 3, HBA 7, HBD 1, PSA 90, QED 0.5
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccc(Cl)cc4)nc23)n1
InChIKey: SOLAKJOEVYUONT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 417.86, ALogP 3.51, HBA 7, HBD 1, PSA 90, QED 0.48
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccc(Br)cc4)nc23)n1
InChIKey: VRVDXRJXVUQQEP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 462.31, ALogP 3.62, HBA 7, HBD 1, PSA 90, QED 0.44
Compound (SMILES): COc1ccc(-c2nc3c4cn(C)nc4nc(NC(=O)Cc4ccccc4)n3n2)cc1
InChIKey: HUOOJHJWYIJSMB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.44, ALogP 2.87, HBA 8, HBD 1, PSA 99.23, QED 0.48
Compound (SMILES): CC(C)N1C[C@@H](C(=O)N2C[C@@H](C)[C@](O)(c3ccc(F)c(F)c3)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1
InChIKey: KKFDZFRBUBMBSX-HCRBLMMWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 492.56, ALogP 4.67, HBA 3, HBD 1, PSA 43.78, QED 0.63
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(C(C)(C)C)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: WHPJOAUPIZDJNX-HCCOPHJMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.6, ALogP 4.78, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): C[C@@H]1CN(C(=O)C2CN(C(C)(C)C)CC2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: WHPJOAUPIZDJNX-KPOIJUDDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 470.6, ALogP 4.78, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): CN1CCC(c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)C1
InChIKey: OSCYHTCDAZYCLV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 320.4, ALogP 2.75, HBA 3, HBD 2, PSA 75.01, QED 0.78
Compound (SMILES): CC(C)N1CCCC1c1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIKey: PDFSCOZKVDOMRV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 348.45, ALogP 3.87, HBA 3, HBD 2, PSA 75.01, QED 0.75
Compound (SMILES): CC(C)N1CCC(c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)C1
InChIKey: FHHGATHULHNWHK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 348.45, ALogP 3.53, HBA 3, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C4CCCCN4)cc3)nc12
InChIKey: RJRQJZUWLRXDTF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 320.4, ALogP 3.14, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C4CCCNC4)cc3)nc12
InChIKey: RJIYGYHNEKRSTG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 320.4, ALogP 2.8, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Cc1ccc(Oc2ccc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)cc2)cc1
InChIKey: YITNXPJPZVLMFC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human Chem1 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 457.46, ALogP 4.19, HBA 5, HBD 4, PSA 122.24, QED 0.34
Compound (SMILES): C=P(O)(O)OCC(N)(CO)CCc1ccc(-c2ccc(SCc3ccccc3)cc2)cc1Cl
InChIKey: WEYWOPITACEWLF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human Chem1 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 506, ALogP 5.12, HBA 6, HBD 4, PSA 95.94, QED 0.21
Compound (SMILES): NC(CO)(CCc1ccc(-c2ccc(Sc3ccccc3)cc2F)cc1)COP(=O)(O)O
InChIKey: ARGUPDFFGZRWBD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human Chem1 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 477.49, ALogP 4.38, HBA 5, HBD 4, PSA 113.01, QED 0.32
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIKey: VHPWZRKILUBNOT-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 404.53, ALogP 2.22, HBA 6, HBD 4, PSA 90.15, QED 0.59
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: ZKPZKVITIGSNAY-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 424.95, ALogP 2.56, HBA 6, HBD 4, PSA 90.15, QED 0.57
Compound (SMILES): CCOc1ccc(Cc2ccc(O)c([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: UOPBIEFIBACYKU-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 406.5, ALogP 1.61, HBA 7, HBD 5, PSA 110.38, QED 0.5
Compound (SMILES): CCOc1ccc(Cc2ccc(OC)c([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: OLJWQPOMVIDBJC-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 420.53, ALogP 1.92, HBA 7, HBD 4, PSA 99.38, QED 0.54
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2OC)cc1
InChIKey: ZRLDSLVOXWXKGN-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 450.55, ALogP 1.92, HBA 8, HBD 4, PSA 108.61, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(F)c(F)c1)C(=O)C2(F)F)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: QHIXDDSNNSRLKC-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 579.38, ALogP 5.49, HBA 5, HBD 1, PSA 83.55, QED 0.31
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(F)c(F)c1)C(=O)C2(F)F)NS(=O)(=O)c1cc(F)c(F)cc1F
InChIKey: RMABTHGRUWJYLD-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 558.43, ALogP 4.54, HBA 4, HBD 1, PSA 83.55, QED 0.27
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(F)c(F)c1)C(=O)C2(F)F)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: HBQSKGKZQVEGBQ-WEVVVXLNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 540.44, ALogP 4.4, HBA 4, HBD 1, PSA 83.55, QED 0.37
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(F)c(F)c1)C(=O)C2(F)F)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: JXMBKNUVVVOUKU-WEVVVXLNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 573.35, ALogP 5.43, HBA 4, HBD 1, PSA 83.55, QED 0.32
Compound (SMILES): CCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: LOPKZCKYRROVIE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity measured after 24 hrs
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 389.29, ALogP 4.49, HBA 3, HBD 1, PSA 42.23, QED 0.52
Compound (SMILES): O=c1c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2n1CC(F)(F)F
InChIKey: QLZRAJAUJHVGPR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human ROR-gamma1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 443.26, ALogP 5.03, HBA 3, HBD 1, PSA 42.23, QED 0.45
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: VDHXRGDGOVVIMJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human ROR-gamma1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 417.35, ALogP 5.27, HBA 3, HBD 1, PSA 42.23, QED 0.46
Compound (SMILES): CCCCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: WPXRSSQLGMFIPI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human ROR-gamma1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 445.4, ALogP 6.05, HBA 3, HBD 1, PSA 42.23, QED 0.29
Compound (SMILES): COc1cccc(C2(C(=O)N(C)S(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3ncccn3)CC2)c1
InChIKey: SZWOPUDSMVTWCO-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of rat macrophages ACAT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 566.72, ALogP 5.05, HBA 8, HBD 0, PSA 101.93, QED 0.35
Compound (SMILES): C[C@H](Nc1cc(N(Cc2ccc(F)cc2)C(=O)N2CCC3C=CC=CC3C2)ccn1)c1ccccc1
InChIKey: MZDVFSSURVBLHN-OIEGUCRUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as inhibition of gamma-32p-ATP incorporation into biotin peptide substrate after 60 mins by scintillation counter
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 482.6, ALogP 6.58, HBA 3, HBD 1, PSA 48.47, QED 0.43
Compound (SMILES): CCN(C(=O)c1ccc2ccccc2c1)c1ccnc(N[C@@H](C)c2ccccc2)c1
InChIKey: CZOKDDUHYFWQQX-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as inhibition of gamma-32p-ATP incorporation into biotin peptide substrate after 60 mins by scintillation counter
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 395.51, ALogP 6.07, HBA 3, HBD 1, PSA 45.23, QED 0.43
Compound (SMILES): CCc1cccc(C(=O)N(CC)c2ccnc(N[C@@H](C)c3ccccc3)n2)c1
InChIKey: KILDPOAUKNGBJP-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 374.49, ALogP 4.88, HBA 4, HBD 1, PSA 58.12, QED 0.64
Compound (SMILES): CCN(C(=O)c1cccc(C2CC2)c1)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIKey: SPDBIAHMMLKEIL-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 386.5, ALogP 5.19, HBA 4, HBD 1, PSA 58.12, QED 0.61
Compound (SMILES): CCN(C(=O)c1cccc(C(F)(F)F)c1)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIKey: KYOBQPFVSRQWCJ-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 414.43, ALogP 5.34, HBA 4, HBD 1, PSA 58.12, QED 0.59
Compound (SMILES): CCN(C(=O)c1ccc(F)c(C)c1)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIKey: YSZQYJIYTFITQG-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 378.45, ALogP 4.76, HBA 4, HBD 1, PSA 58.12, QED 0.67
Compound (SMILES): CCN(C(=O)c1cc(C)ccc1F)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIKey: PMQUJQQHLURFKB-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 378.45, ALogP 4.76, HBA 4, HBD 1, PSA 58.12, QED 0.67
Compound (SMILES): CCN(C(C)C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIKey: GGIXBIVLYUNLOM-JIWYJQEDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 30 mins
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 593.71, ALogP 4.78, HBA 5, HBD 1, PSA 86.79, QED 0.45
Compound (SMILES): CCCN(C(C)C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIKey: WJKLZROERAPTFV-WPLJCJQWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 30 mins
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 607.74, ALogP 5.17, HBA 5, HBD 1, PSA 86.79, QED 0.4
Compound (SMILES): CSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2N2CCC(C)(NC(=O)c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIKey: XPXVRXYTAFCHFC-YFTHUZBXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 30 mins
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 639.81, ALogP 5.5, HBA 6, HBD 1, PSA 86.79, QED 0.37
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC(C)(C)[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIKey: FMQBTPGTROTRJJ-UICHKGEESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 30 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 607.74, ALogP 5.02, HBA 5, HBD 1, PSA 86.79, QED 0.46
Compound (SMILES): CN(C)[C@@H]1CC[C@H](N2CCC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIKey: NLIYRTKVNAIJQT-OZTAZYLFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 30 mins
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 565.66, ALogP 4, HBA 5, HBD 1, PSA 86.79, QED 0.55
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CCCC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIKey: GLZYPKCZMYVDDL-WPLJCJQWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 30 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 607.74, ALogP 5.17, HBA 5, HBD 1, PSA 86.79, QED 0.45
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2C(=O)C[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIKey: MNJLHCYPHRHQLE-OZTAZYLFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 30 mins
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 593.67, ALogP 3.91, HBA 6, HBD 1, PSA 103.86, QED 0.47
Compound (SMILES): C=CCSc1nc2ccc(NC(=O)C=C)cc2c(=O)n1Cc1ccccc1
InChIKey: NFDVHCVMPXVHAY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.47, ALogP 3.85, HBA 5, HBD 1, PSA 63.99, QED 0.29
Compound (SMILES): C=CC(=O)Nc1ccc2nc(SC/C=C/c3ccccc3)n(Cc3ccccc3)c(=O)c2c1
InChIKey: HTFVOUCBMVLKAU-NTEUORMPSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR after 2 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 453.57, ALogP 5.37, HBA 5, HBD 1, PSA 63.99, QED 0.22
Compound (SMILES): CSc1nc2ccc(NC(=O)/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1
InChIKey: CLUSJXSTPWYKAM-NTCAYCPXSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR after 2 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.53, ALogP 4.82, HBA 5, HBD 1, PSA 63.99, QED 0.27
Compound (SMILES): C=CCSc1nc2ccc(NC(=O)/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1
InChIKey: YTGKMTUROACZQB-DTQAZKPQSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR after 2 mins
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 453.57, ALogP 5.37, HBA 5, HBD 1, PSA 63.99, QED 0.17
Compound (SMILES): O=C1/C(=C/c2cccc(Br)c2)CC/C1=C\c1cccc(Br)c1
InChIKey: MQKBSTJEWWWOFG-KAVGSWPWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using [3H]-cortisone as substrate assessed as formation of cortisol after 60 to 90 mins by radiometric analysis
Measurement: IC50 = 3512 nM (pChEMBL 5.449999809265137)
Descriptors: MW 418.13, ALogP 6.04, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): CC(C)CN(C(=O)c1ccc2c(c1)CCO2)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIKey: CGJWOLLPYHOCDG-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 416.53, ALogP 4.89, HBA 5, HBD 1, PSA 67.35, QED 0.59
Compound (SMILES): C[C@H](Nc1nccc(N(CC2CC2)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1
InChIKey: HKNWWEOEVFHVRS-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 414.51, ALogP 4.64, HBA 5, HBD 1, PSA 67.35, QED 0.61
Compound (SMILES): COCCN(C(=O)c1ccc2c(c1)CCO2)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIKey: WGGPLBBTAVVSFR-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 418.5, ALogP 3.88, HBA 6, HBD 1, PSA 76.58, QED 0.6
Compound (SMILES): C[C@H](Nc1nccc(N(CC2CCOCC2)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1
InChIKey: IBAMRTUVIGLWGW-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 458.56, ALogP 4.66, HBA 6, HBD 1, PSA 76.58, QED 0.56
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4nc(-n5cccc5)nc(N)c43)c2=O)cc1
InChIKey: MTDRATDYQYLXOK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.43, ALogP 3.07, HBA 8, HBD 1, PSA 91.62, QED 0.51
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4nc(C)nc(N)c43)c2=O)cc1
InChIKey: RIMQNIZNDUNPQK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 323.38, ALogP 2.59, HBA 7, HBD 1, PSA 86.69, QED 0.58
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4nc(C(F)(F)F)nc(N)c43)c2=O)cc1
InChIKey: CEQZVMIHPFXAMJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 377.35, ALogP 3.3, HBA 7, HBD 1, PSA 86.69, QED 0.55
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4nc(C5CC5)nc(N)c43)c2=O)cc1
InChIKey: COVIJXPHVCANQM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 349.42, ALogP 3.16, HBA 7, HBD 1, PSA 86.69, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc2nc(SC/C=C/c3ccccc3)n(Cc3ccccc3)c(=O)c2c1
InChIKey: JQRNOMHSFFHVKD-AETZCSFFSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR after 2 mins
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 529.67, ALogP 6.9, HBA 5, HBD 1, PSA 63.99, QED 0.13
Compound (SMILES): C=CCNc1ccc2nc(SC)n(Cc3ccccc3)c(=O)c2c1
InChIKey: WGWRCKSVBVQJPR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR after 2 mins
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 337.45, ALogP 3.76, HBA 5, HBD 1, PSA 46.92, QED 0.42
Compound (SMILES): C=CCN(CC=C)c1ccc2nc(SC)n(Cc3ccccc3)c(=O)c2c1
InChIKey: QFCTZNVFHZVUCP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR after 2 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 377.51, ALogP 4.35, HBA 5, HBD 0, PSA 38.13, QED 0.33
Compound (SMILES): C=CCNc1ccc2nc(SCC=C)n(Cc3ccccc3)c(=O)c2c1
InChIKey: HORCLIXLGRGPLS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR after 2 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.49, ALogP 4.32, HBA 5, HBD 1, PSA 46.92, QED 0.37
Compound (SMILES): C=CCSc1nc2ccc(N(CC=C)CC=C)cc2c(=O)n1Cc1ccccc1
InChIKey: RYURKAVMEWUSDI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR after 2 mins
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 403.55, ALogP 4.9, HBA 5, HBD 0, PSA 38.13, QED 0.27
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: KKTHHIRXFOJWCS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 336.4, ALogP 2.5, HBA 4, HBD 2, PSA 70.25, QED 0.77
Compound (SMILES): O=S(=O)([O-])O[C@@H]([C@H](O)[C@H](O)[C@H](O)CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: OMKXVFDVAGCPBS-WJENARIPSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of recombinant human maltase glucoamylase N-terminal catalytic domain
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.45, ALogP -6.02, HBA 12, HBD 8, PSA 228.27, QED 0.09
Compound (SMILES): O=S(=O)([O-])O[C@@H]([C@H](O)[C@H](O)[C@@H](O)CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: OMKXVFDVAGCPBS-GTEYUELZSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 424.45, ALogP -6.02, HBA 12, HBD 8, PSA 228.27, QED 0.09
Compound (SMILES): O=S(=O)([O-])O[C@@H]([C@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: OMKXVFDVAGCPBS-RAPQXRGMSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of recombinant human maltase glucoamylase N-terminal catalytic domain
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 424.45, ALogP -6.02, HBA 12, HBD 8, PSA 228.27, QED 0.09
Compound (SMILES): O=S(=O)([O-])O[C@@H]([C@H](O)[C@@H](O)[C@H](O)CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: OMKXVFDVAGCPBS-FFSDUWKUSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of recombinant human maltase glucoamylase N-terminal catalytic domain
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 424.45, ALogP -6.02, HBA 12, HBD 8, PSA 228.27, QED 0.09
Compound (SMILES): COc1ccc(/C=C2\CC/C(=C\c3ccc(OC)cc3OC)C2=O)c(OC)c1
InChIKey: BNOUVZFACHIVHD-JYFOCSDGSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.44, ALogP 4.55, HBA 5, HBD 0, PSA 53.99, QED 0.69
Compound (SMILES): CCOc1ccc(/C=C/C(=O)/C=C/c2ccc(OCC)cc2)cc1
InChIKey: HNLBEOUOQMIQHF-YDWXAUTNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of 11beta-HSD1 in Sprague-Dawley rat leydig cells at 100 uM
Measurement: IC50 = 9945 nM (pChEMBL 5)
Descriptors: MW 322.4, ALogP 4.78, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): C[C@H](Nc1nccc(N(CC2CCNCC2)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1
InChIKey: ICELLRDYZNHWKV-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 457.58, ALogP 4.23, HBA 6, HBD 2, PSA 79.38, QED 0.55
Compound (SMILES): C[C@H](Nc1nccc(N(CC2CCCNC2)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1
InChIKey: TWZNWJOWCOVCBL-XJDOXCRVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.58, ALogP 4.23, HBA 6, HBD 2, PSA 79.38, QED 0.55
Compound (SMILES): C[C@H](Nc1nccc(N(CC2CCCCN2)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1
InChIKey: RWKMFPHSIVZDAG-HSTJUUNISA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.58, ALogP 4.37, HBA 6, HBD 2, PSA 79.38, QED 0.55
Compound (SMILES): C[C@H](Nc1nccc(N(CC2CCN(C(N)=O)CC2)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1
InChIKey: VSIDYBPOYVJVTE-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 500.6, ALogP 4.02, HBA 6, HBD 2, PSA 113.68, QED 0.51
Compound (SMILES): Cc1nc(N)c2c(n1)sc1c(=O)n(-c3ccccc3)cnc12
InChIKey: DVAMQOUUXRPACP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 309.35, ALogP 2.28, HBA 7, HBD 1, PSA 86.69, QED 0.58