lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](CN(C=O)[C@H](Cc1ccccc1)CN(C=O)CCN(C=O)CCN(C=O)[C@@H](CN)Cc1ccc(O)cc1)NS(C)(=O)=O
InChIKey: BVCIBLFWZSQKTG-XWHIBYANSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu-opioid receptor expressed in CHO cells after 60 mins by liquid scintillation assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 674.87, ALogP 0.67, HBA 8, HBD 3, PSA 173.66, QED 0.13
Compound (SMILES): COc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1OC
InChIKey: LUUUIUBMYQYODQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 357.41, ALogP 5.06, HBA 5, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): COc1cc(Cl)c(-c2nc(SCC(=O)N(C)C)nc3[nH]cc(C#N)c23)cc1OC
InChIKey: JLZNENFSPWZCAG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of N-terminal human Hsp90-alpha ATP binding domain (2 to 236 residues) overexpressed in HEK293T cell lysate by fluorescence polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 431.91, ALogP 3.35, HBA 7, HBD 1, PSA 104.13, QED 0.47
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: OYFPDRMHCIQNHZ-QHNAYFJPSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to BIR3 domain of cIAP2 by fluorescence polarization assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1045.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: NMLATCDGFYOQGB-DCMCIBSESA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to BIR3 domain of cIAP2 by fluorescence polarization assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 1037.28
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: UJONUJWQMPOLGZ-DSNABAJCSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to BIR3 domain of cIAP2 by fluorescence polarization assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1065.33
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: ZKVMGHUNBFIVQU-BTQIASGJSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to BIR3 domain of cIAP2 by fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1093.38
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: RLPWJSZVGNKKIJ-YBEGZINPSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to BIR3 domain of cIAP1 by fluorescence polarization assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1121.44
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: DXCPTXCRBFZDAZ-JRNDJQCJSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to BIR3 domain of cIAP2 by fluorescence polarization assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1149.49
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCc2ccc(CCCCC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: YJVTYNNPLFCDNS-KDWLGRJZSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to BIR3 domain of cIAP1 by fluorescence polarization assay
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 1197.54
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCOCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: CAABEPVOUKDUDS-YBEGZINPSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to BIR3 domain of cIAP2 by fluorescence polarization assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1137.44
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: UDMWALGUCNANOV-CEQBHCGOSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to BIR3 domain of cIAP2 by fluorescence polarization assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1085.32
Compound (SMILES): Br.CCCN1C[C@H](c2ccc(O)cc2)C[C@@H]2c3cc(O)c(O)cc3CC[C@H]21
InChIKey: SCPZZHOBAUELHR-GJYOXNSLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH-23390 from human dopamine D1 receptor expressed in HEK293 cells after 30 mins by scintillation counting
Measurement: Ki = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 353.46, ALogP 4.1, HBA 4, HBD 3, PSA 63.93, QED 0.73
Compound (SMILES): Nc1nc2[nH]c(CCCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1
InChIKey: VMGGIKVXYOZFJO-ZDUSSCGKSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 461.5, ALogP 1.51, HBA 7, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): O=C(NCc1ccncc1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2
InChIKey: CAOTVXGYTWCKQE-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) using sphingosine as substrate incubated for 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 380.92, ALogP 4.89, HBA 2, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): CCCCCCCCc1ccc(CC[C@@](N)(CO)COC)cc1
InChIKey: YEYZALQTJCVXIJ-HXUWFJFHSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin)
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 321.51, ALogP 3.86, HBA 3, HBD 2, PSA 55.48, QED 0.54
Compound (SMILES): COc1ccc(N2CCN(CC[C@@H](OC(N)=O)c3ccccc3)CC2)cc1
InChIKey: MYJQZBNYMUUXQI-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 369.47, ALogP 3.04, HBA 5, HBD 1, PSA 68.03, QED 0.81
Compound (SMILES): CC(=O)SCCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCOCCSC(C)=O)NC1=O
InChIKey: QOVFQFLLZDKEDL-YYGZZXRFSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 by fluorimetric assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 648.85, ALogP 2.21, HBA 9, HBD 3, PSA 150.98, QED 0.26
Compound (SMILES): O=C1N[C@@H]2CCOCCSSCCCCC[C@@H]1NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC2=O
InChIKey: OJBBUEJBPJGQNL-GSPCLOLRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 562.76, ALogP 2.05, HBA 7, HBD 3, PSA 116.84, QED 0.47
Compound (SMILES): CC(=O)SCCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCSC(C)=O)NC(=O)C(C)(C)NC1=O
InChIKey: FISBIMNWLAHVKP-FDFHNCONSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 by fluorimetric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 584.81, ALogP 2.54, HBA 8, HBD 3, PSA 141.75, QED 0.3
Compound (SMILES): CC(=O)SCCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCOCCSC(C)=O)NC(=O)C(C)(C)NC1=O
InChIKey: DUABJLZESSBUAG-PCCBWWKXSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 by fluorimetric assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 586.78, ALogP 1.38, HBA 9, HBD 3, PSA 150.98, QED 0.29
Compound (SMILES): Cc1cc(Cl)ccc1OC1CCN(CC2CCN([C@@](C)(Cc3ccc(F)cc3)C(=O)O)CC2)CC1
InChIKey: AQVKRBFXFFKXJV-NDEPHWFRSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 503.06, ALogP 5.43, HBA 4, HBD 1, PSA 53.01, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: QVLZVRFIGXNZMN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor in human polymorphonuclear leukocytes assessed as inhibition of eotaxin-induced CD11b expression after 15 mins by flow cytometric analysis
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 526.49, ALogP 4.71, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(NCCCO)c3)n2)c1
InChIKey: FYYYMEMZRSXLIX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 400.46, ALogP 1.72, HBA 8, HBD 4, PSA 143.12, QED 0.42
Compound (SMILES): Clc1cccc(Nc2nccc(-c3ccnc(N4CCOCC4)c3)n2)c1
InChIKey: DGUMNVQVABBBNL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 367.84, ALogP 3.77, HBA 6, HBD 1, PSA 63.17, QED 0.76
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(N4CCOCC4)c3)n2)c1
InChIKey: SUIVLXMKJVEBQK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SMG1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q15
Assay: Inhibition of human recombinant SMG1 expressed in HEK293 cells using GST-tagged p53 as substrate after 1 hr by DELFIA assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 412.48, ALogP 1.77, HBA 8, HBD 2, PSA 123.33, QED 0.65
Compound (SMILES): Cc1cccc(Nc2nccc(-c3ccnc(N4CCOCC4)c3)n2)c1
InChIKey: GOSZNPGORCKQLX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 347.42, ALogP 3.43, HBA 6, HBD 1, PSA 63.17, QED 0.78
Compound (SMILES): CCN(CC)c1cc(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)ccn1
InChIKey: CICSYFWWWTXRPT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SMG1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q15
Assay: Inhibition of human recombinant SMG1 expressed in HEK293 cells using GST-tagged p53 as substrate after 1 hr by DELFIA assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 398.49, ALogP 2.78, HBA 7, HBD 2, PSA 114.1, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(N4C5CCC4COC5)c3)n2)c1
InChIKey: GCIMHCJOZUYMTH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SMG1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q15
Assay: Inhibition of human recombinant SMG1 expressed in HEK293 cells using GST-tagged p53 as substrate after 1 hr by DELFIA assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 438.51, ALogP 2.3, HBA 8, HBD 2, PSA 123.33, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(N4CC5CCC(C4)O5)c3)n2)c1
InChIKey: HBLUJJRKHYEUPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SMG1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q15
Assay: Inhibition of human recombinant SMG1 expressed in HEK293 cells using GST-tagged p53 as substrate after 1 hr by DELFIA assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 438.51, ALogP 2.3, HBA 8, HBD 2, PSA 123.33, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(N4CCCCC4)c3)n2)c1
InChIKey: CZDONRYGQBBPBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SMG1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q15
Assay: Inhibition of human recombinant SMG1 expressed in HEK293 cells using GST-tagged p53 as substrate after 1 hr by DELFIA assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 410.5, ALogP 2.92, HBA 7, HBD 2, PSA 114.1, QED 0.66
Compound (SMILES): CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccn2)cc1
InChIKey: RNNLZMUJWKWKMT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using diC8-tagged PIP2 as substrate after 30 to 60 mins by TAMRA-based fluorescence polarization assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 475.53, ALogP 3.35, HBA 7, HBD 4, PSA 151.99, QED 0.33
Compound (SMILES): CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4cccc(S(=O)(=O)NC)c4)n3)ccn2)cc1
InChIKey: NWQHTOFIQMYFRC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using diC8-tagged PIP2 as substrate after 30 to 60 mins by TAMRA-based fluorescence polarization assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 489.56, ALogP 3.61, HBA 7, HBD 4, PSA 138, QED 0.31
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(-c4ccc(NC(=O)NC)cc4)c3)n2)c1
InChIKey: DTNXNLFOABWGKC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma using diC8-tagged PIP2 as substrate after 30 to 60 mins by TAMRA-based fluorescence polarization assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 531.64, ALogP 4.73, HBA 7, HBD 3, PSA 129.21, QED 0.28
Compound (SMILES): CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(C)c(S(=O)(=O)N(C)C)c4)n3)ccn2)cc1
InChIKey: FOFHDVOENOAIGR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma using diC8-tagged PIP2 as substrate after 30 to 60 mins by TAMRA-based fluorescence polarization assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 517.62, ALogP 4.26, HBA 7, HBD 3, PSA 129.21, QED 0.33
Compound (SMILES): CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(C)c(S(=O)(=O)NC)c4)n3)ccn2)cc1
InChIKey: GIXFRBHZNMDGTA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma using diC8-tagged PIP2 as substrate after 30 to 60 mins by TAMRA-based fluorescence polarization assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 503.59, ALogP 3.92, HBA 7, HBD 4, PSA 138, QED 0.3
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(Nc2nccc(-c3ccnc(-c4ccc(NC(=O)NC)cc4)c3)n2)ccc1C
InChIKey: YKVXFJUHOCXIAS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma using diC8-tagged PIP2 as substrate after 30 to 60 mins by TAMRA-based fluorescence polarization assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 545.67, ALogP 5.04, HBA 7, HBD 3, PSA 129.21, QED 0.27
Compound (SMILES): CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(Cl)c(S(=O)(=O)NC)c4)n3)ccn2)cc1
InChIKey: OQUASBDHCWBKGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 524.01, ALogP 4.26, HBA 7, HBD 4, PSA 138, QED 0.28
Compound (SMILES): CNC(=O)Nc1ccc(-c2cc(-c3ccnc(Nc4ccc(Cl)c(S(=O)(=O)N(C)C)c4)n3)ccn2)cc1
InChIKey: LVHNHGTWHQOKPD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma using diC8-tagged PIP2 as substrate after 30 to 60 mins by TAMRA-based fluorescence polarization assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 538.03, ALogP 4.6, HBA 7, HBD 3, PSA 129.21, QED 0.31
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(Nc2nccc(-c3ccnc(-c4ccc(NC(=O)NC)cc4)c3)n2)ccc1Cl
InChIKey: RZFJBSIAXYEPBX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 566.09, ALogP 5.38, HBA 7, HBD 3, PSA 129.21, QED 0.25
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: TZWYCIMHWJSLEB-LWCONMITSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor in human SH-SY5Y cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by immunoassay
Measurement: IC50 = 590.2 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1034.09
Compound (SMILES): CN(C)CCOc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: AAJCCATVSUSRCY-MDWZMJQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Competitive inhibition of AChE (unknown origin) incubated for 25 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 7990 nM (pChEMBL 5.099999904632568)
Descriptors: MW 295.38, ALogP 3.52, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): COc1ccc(C2=NN(C(=O)c3ccc(Cl)cc3O)C(c3ccc(Cl)cc3)C2)cc1
InChIKey: LCVXUFKGARHCPF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 10490 nM (pChEMBL 4.980000019073486)
Descriptors: MW 441.31, ALogP 5.7, HBA 4, HBD 1, PSA 62.13, QED 0.57
Compound (SMILES): Cc1ccc(C2(C(=O)N(C)Cc3cccs3)CC2)cc1
InChIKey: LDZFSHKFVOIAHF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.41, ALogP 3.75, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): CN(Cc1cccn1C)C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: WECXXIXHKMZMPW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.42, ALogP 3.2, HBA 2, HBD 0, PSA 25.24, QED 0.84
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccccc1OCc1ccccc1
InChIKey: VKJYZOHVADWABC-TXKDOCKMSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 484.55, ALogP 1.88, HBA 8, HBD 5, PSA 137.29, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](Oc2n[nH]c(C(F)(F)F)c2Cc2ccccc2OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VRWBPJPUNCXWHA-MZSWFSNMSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 510.47, ALogP 1.78, HBA 8, HBD 5, PSA 137.29, QED 0.31
Compound (SMILES): Cc1cc(O)ccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C
InChIKey: WVGZFGBLAOTZSN-NWDGLCLDSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 408.45, ALogP 0.32, HBA 8, HBD 6, PSA 148.29, QED 0.4
Compound (SMILES): Cc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C(C)C)c(C)c1
InChIKey: JDMDCYIKMZGDNP-UVPIGPOJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction of [14C]-AMG uptake
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 406.48, ALogP 0.92, HBA 7, HBD 5, PSA 128.06, QED 0.48
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N(Cc1cccc(C(=O)O)c1)[C@@H](C)c1nc(-c2ccccc2)c[nH]1
InChIKey: XXEIBHWGDHUTSL-FNZWTVRRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in CHO-hg cells by [35S]-GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.64, ALogP 4.15, HBA 5, HBD 4, PSA 155.4, QED 0.24
Compound (SMILES): COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)O
InChIKey: QFNHIDANIVGXPE-FNZWTVRRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to guinea pig kappa opioid receptor
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 569.66, ALogP 4.16, HBA 6, HBD 4, PSA 164.63, QED 0.21
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1C1CCNCC1
InChIKey: XTQACRIFOIASKV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 255.32, ALogP 2.15, HBA 4, HBD 2, PSA 58.53, QED 0.7
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2ccccc2)CC1
InChIKey: HEMGMIJDFOQHRV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 345.45, ALogP 4.06, HBA 4, HBD 1, PSA 49.74, QED 0.61
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIKey: MXPXAYWSPXSFCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 308.39, ALogP 2.77, HBA 5, HBD 1, PSA 73.53, QED 0.81
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: XXXPSYBQNILIFB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 254.34, ALogP 3.73, HBA 3, HBD 1, PSA 46.5, QED 0.72
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1C1CCOCC1
InChIKey: TWKKVDUUNHTMJZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 256.31, ALogP 2.57, HBA 4, HBD 1, PSA 55.73, QED 0.73
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CCCOC1
InChIKey: LBYZCKLBCNESOI-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 256.31, ALogP 2.57, HBA 4, HBD 1, PSA 55.73, QED 0.73
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCNC[C@H]1F
InChIKey: LLIVYAMDALVWBN-ZYHUDNBSSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 273.31, ALogP 2.09, HBA 4, HBD 2, PSA 58.53, QED 0.71
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCNC[C@@H]1F
InChIKey: LLIVYAMDALVWBN-CMPLNLGQSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 273.31, ALogP 2.09, HBA 4, HBD 2, PSA 58.53, QED 0.71
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1C1CCNCC1(F)F
InChIKey: JZAPCMMWXQSGAJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 291.3, ALogP 2.39, HBA 4, HBD 2, PSA 58.53, QED 0.72
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NCCC#N)CC1
InChIKey: WNOAFHWKHLBACX-HDJSIYSDSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 322.42, ALogP 3.21, HBA 5, HBD 2, PSA 82.32, QED 0.72
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NS(C)(=O)=O)CC1
InChIKey: GSYNORKHWRXRTP-HAQNSBGRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 347.44, ALogP 2.25, HBA 5, HBD 2, PSA 92.67, QED 0.76
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](n2c(C)nc3cnc4[nH]ccc4c32)CC1
InChIKey: KWKMUTBWQNMORT-JOCQHMNTSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 311.39, ALogP 2.84, HBA 4, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): COC(=O)N[C@H]1CC[C@H](n2c(C)nc3cnc4[nH]ccc4c32)CC1
InChIKey: CWEUVEHFZMZIKU-HAQNSBGRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 327.39, ALogP 3.06, HBA 5, HBD 2, PSA 84.83, QED 0.76
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](O)CC1
InChIKey: IFEXWCPEJGCTJO-XYPYZODXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 270.34, ALogP 2.7, HBA 4, HBD 2, PSA 66.73, QED 0.71
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCC[C@@H](O)C1
InChIKey: HTMCBXLLCSRXLQ-GHMZBOCLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 using dextromethorphan as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.34, ALogP 2.7, HBA 4, HBD 2, PSA 66.73, QED 0.71
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CCC[C@@H](O)C1
InChIKey: HTMCBXLLCSRXLQ-WDEREUQCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 270.34, ALogP 2.7, HBA 4, HBD 2, PSA 66.73, QED 0.71
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](O)CC1
InChIKey: IFEXWCPEJGCTJO-PHIMTYICSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 270.34, ALogP 2.7, HBA 4, HBD 2, PSA 66.73, QED 0.71
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CC[C@@H](O)C1
InChIKey: YGCGXSAHRCHNJB-NXEZZACHSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 256.31, ALogP 2.31, HBA 4, HBD 2, PSA 66.73, QED 0.7
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](O)C1
InChIKey: YGCGXSAHRCHNJB-VHSXEESVSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 256.31, ALogP 2.31, HBA 4, HBD 2, PSA 66.73, QED 0.7
Compound (SMILES): C[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1ccc2cc(C(F)(F)F)ccc2c1
InChIKey: QMZREIRRGCJPTH-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 < 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 626.46, ALogP 8.51, HBA 4, HBD 2, PSA 84.22, QED 0.18
Compound (SMILES): Cc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: KNTOEHKTBLUGLN-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.49, ALogP 7.8, HBA 4, HBD 2, PSA 84.22, QED 0.2
Compound (SMILES): COc1ccc2cc(-c3cc(-c4cc(Cl)ccc4Cl)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: PMQFLFLLOQPBCP-IBGZPJMESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP1R expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 588.49, ALogP 7.5, HBA 5, HBD 2, PSA 93.45, QED 0.19
Compound (SMILES): COc1ccc2cc(-c3cc(-c4ccc(Cl)c(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: VRBOQZKRFBOHLQ-IBGZPJMESA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Antagonist activity at human VPAC2 expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 588.49, ALogP 7.5, HBA 5, HBD 2, PSA 93.45, QED 0.19
Compound (SMILES): COc1ccc2cc(-c3cc(-c4cc(Cl)cc(C(F)(F)F)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: QHYLLMYQPXZQNA-IBGZPJMESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP1R expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 622.04, ALogP 7.86, HBA 5, HBD 2, PSA 93.45, QED 0.17
Compound (SMILES): O=S(=O)(NCC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1ccc(Cl)s1
InChIKey: KMOMTWGPDMMDNW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 491.08, ALogP 5.14, HBA 5, HBD 1, PSA 58.64, QED 0.45
Compound (SMILES): O=S(=O)(NCC1CCN(CCOc2cccc(F)c2)CC1)c1cccs1
InChIKey: BMFHZRZIYNLNCC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 1059 nM (pChEMBL 5.96999979019165)
Descriptors: MW 398.52, ALogP 2.96, HBA 5, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: IXEYQNFHDYVRSV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 434.58, ALogP 4.02, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): O=S(=O)(NCC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: BQDBCWZXPYWQGM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 468.59, ALogP 4.56, HBA 4, HBD 1, PSA 58.64, QED 0.5
Compound (SMILES): O=S(=O)(NCC1CCN(CCOc2cccc(F)c2)CC1)c1ccc(F)cc1
InChIKey: NTXUZPFGBADASP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 410.49, ALogP 3.03, HBA 4, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(CNS(=O)(=O)c2cccc(Cl)c2)CC1
InChIKey: QJBQEWSNFBPJMQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 451.03, ALogP 4.53, HBA 4, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): CSc1ccccc1OCCN1CCC(CNS(=O)(=O)c2cccc(Cl)c2)CC1
InChIKey: GOLNRSNUPWOWEJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 455.05, ALogP 4.13, HBA 5, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): O=S(=O)(NCC1CCN(CCOc2cccc(F)c2)CC1)c1cccc(Cl)c1
InChIKey: JJOQQHOWCXQERZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 426.94, ALogP 3.55, HBA 4, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): CCOc1ccccc1C(=O)NC1CCN(CCOc2cccc(F)c2)CC1
InChIKey: AMFHRDQSGJPBOQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 386.47, ALogP 3.5, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2)CC1)c1cccs1
InChIKey: KHFRVSBPNUGGOX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 366.51, ALogP 2.57, HBA 5, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: LNLHSSBZJJKVNL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 420.55, ALogP 3.77, HBA 4, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1ccc(F)c(F)c1
InChIKey: OJWOIBDHQBDTRR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 472.56, ALogP 4.45, HBA 4, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): O=C(NC1CCN(CCOc2ccccc2-c2ccccc2)C1)c1cccc(F)c1F
InChIKey: FNXIHIMNVBDVAC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 422.48, ALogP 4.51, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NC(=O)c2ccc3ccccc3n2)C1
InChIKey: IJEBNHPCKYYWBR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 403.53, ALogP 4.24, HBA 4, HBD 1, PSA 54.46, QED 0.64
Compound (SMILES): O=C(NC1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc2ccccc2n1
InChIKey: LYYTTXCSEIAHQX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 437.54, ALogP 4.78, HBA 4, HBD 1, PSA 54.46, QED 0.45
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccs2)C1
InChIKey: WPIIXBCOJALRHJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 394.56, ALogP 3.3, HBA 5, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)C1)c1cccs1
InChIKey: GXJGVXJVSZWVLE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.58, ALogP 3.85, HBA 5, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc3c2CCCC3)C1)c1cccs1
InChIKey: MXELMKSJXSFSDI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 406.57, ALogP 3.06, HBA 5, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc(F)c2)C1)c1cccs1
InChIKey: BUGXDURAZFUGEK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 370.47, ALogP 2.32, HBA 5, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc(Cl)c2Cl)C1)c1ccc(Cl)s1
InChIKey: AFYGMVTVTLNALM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 455.82, ALogP 4.14, HBA 5, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cc(Cl)ccc2Cl)C1)c1ccc(Cl)s1
InChIKey: ISKSUBAAYHUDJC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 455.82, ALogP 4.14, HBA 5, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2)C1)c1ccc(Cl)s1
InChIKey: ALMBNZHSWURVRM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 386.93, ALogP 2.83, HBA 5, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc3cccnc23)C1
InChIKey: NWTFCLNCCNYNPB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 439.58, ALogP 3.79, HBA 5, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): CSc1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(F)cc2)C1
InChIKey: YCFSCWCCZHATDT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 410.54, ALogP 2.98, HBA 5, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2)C1)c1ccc(F)cc1
InChIKey: LHMHWJFZTBPLDP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 364.44, ALogP 2.26, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc3c2CCCC3)C1)c1ccc(F)cc1
InChIKey: VLPKCTQVTGCLDX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 418.53, ALogP 3.14, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc(F)c(F)c1
InChIKey: AJRQMVCEFKRUBB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 458.53, ALogP 4.06, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc(F)c2)C1)c1ccc(F)c(F)c1
InChIKey: KGMNPYRERCCGKH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 400.42, ALogP 2.54, HBA 4, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)C1)c1cc(F)ccc1F
InChIKey: BJFLRBLSVACLLD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 458.53, ALogP 4.06, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc3c2CCCC3)C1)c1cc(F)ccc1F
InChIKey: QHVDRXNWAMTCNP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 436.52, ALogP 3.28, HBA 4, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc(Cl)c2)C1
InChIKey: VLUZXILOPLVBGT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 422.98, ALogP 3.9, HBA 4, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): CSc1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc(Cl)c2)C1
InChIKey: KGZLHIUAOKRDKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 426.99, ALogP 3.49, HBA 5, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): CC(C)c1ccccc1OCCN1CC[C@@H](NS(=O)(=O)c2ccc(Cl)s2)C1
InChIKey: WIMXOLDVKJDYQI-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 429.01, ALogP 3.96, HBA 5, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): O=S(=O)(N[C@@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc(Cl)s1
InChIKey: ZGPMTEINYPKUKN-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 463.02, ALogP 4.5, HBA 5, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): O=S(=O)(N[C@@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc(F)cc1
InChIKey: GTWOHZJMQWACQH-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 440.54, ALogP 3.92, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CC(C)c1ccccc1OCCN1CC[C@H](NS(=O)(=O)c2ccc(Cl)s2)C1
InChIKey: WIMXOLDVKJDYQI-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 429.01, ALogP 3.96, HBA 5, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): O=S(=O)(N[C@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc(Cl)s1
InChIKey: ZGPMTEINYPKUKN-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.02, ALogP 4.5, HBA 5, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): O=S(=O)(N[C@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc(F)cc1
InChIKey: GTWOHZJMQWACQH-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 440.54, ALogP 3.92, HBA 4, HBD 1, PSA 58.64, QED 0.58