lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(Cn1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21)OCC
InChIKey: PABMYTICQCKZAG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of human YES using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P] ATP
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 367.41, ALogP 2.35, HBA 8, HBD 2, PSA 116.76, QED 0.48
Compound (SMILES): CCOC(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)OCC
InChIKey: PSICWGWNIOOULV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET using (poly [Glu, Tyr] 4:1) as substrate assessed as incorporation of 33P in substrate by [gamma33P] ATP-based kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.41, ALogP 2.2, HBA 10, HBD 2, PSA 140.13, QED 0.46
Compound (SMILES): Nc1nc2cc(-c3nn(CC4OCCO4)c4ncnc(N)c34)ccc2o1
InChIKey: JSPBEUDGGZHEMZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using (poly [Glu, Tyr] 4:1) as substrate assessed as incorporation of 33P in substrate by [gamma33P] ATP-based kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.34, ALogP 1.17, HBA 10, HBD 2, PSA 140.13, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: GUMIVJFWYYSBKF-PVMFBFNOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4074.88
Compound (SMILES): COC(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)OC
InChIKey: VEXIODYWKRBZER-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using (poly [Glu, Tyr] 4:1) as substrate assessed as incorporation of 33P in substrate by [gamma33P] ATP-based kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.36, ALogP 1.42, HBA 10, HBD 2, PSA 140.13, QED 0.51
Compound (SMILES): C[C@@H](c1cccc(C#N)c1)n1cc(Cl)cc(C(N)=O)c1=N
InChIKey: CDJPHTNUARAVMH-VIFPVBQESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 300.75, ALogP 2.2, HBA 4, HBD 2, PSA 95.66, QED 0.91
Compound (SMILES): CN1CCN(c2ccc(-c3cccc(CN4CCOCC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIKey: DJOVLOYCGXNVPI-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Selectivity interaction (ITC) EUB0000211b WDR5
Measurement: Kd = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 555.6, ALogP 3.9, HBA 6, HBD 2, PSA 80.91, QED 0.48
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc3c2n(c(=O)n3CCC)C1
InChIKey: FOWVILAPRCJMGP-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293 cells assessed as cAMP inhibition by BRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 315.46, ALogP 3.26, HBA 4, HBD 0, PSA 30.17, QED 0.78
Compound (SMILES): CN(CCCCNC(=O)c1cc2ccccc2o1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: FGHOMVBEDZJTLR-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293 cells assessed as cAMP inhibition by BRET assay
Measurement: EC50 = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 418.5, ALogP 3.14, HBA 5, HBD 2, PSA 83.27, QED 0.45
Compound (SMILES): CN(CCCCNC(=O)c1cc2ccccc2[nH]1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: XRUUSJMEKAKGQU-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293 cells assessed as cAMP inhibition by BRET assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 417.51, ALogP 2.88, HBA 4, HBD 3, PSA 85.92, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](O)[C@H](Cc2ccccc2)n2cc(COC(=O)N[C@H]3Cc4ccccc4[C@H]3O)nn2)cc1
InChIKey: SBBYGVNSLWBXFB-IHZBLBIESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease V82A mutant after 48 hrs by micro-titer plate assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 649.77, ALogP 3.62, HBA 10, HBD 3, PSA 156.11, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1
InChIKey: OIERKPBIGGJOPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 catalytic domain after 30 secs by surface plasmon resonance assay
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 315.35, ALogP 1.57, HBA 5, HBD 1, PSA 95.05, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1Cl
InChIKey: SWJLGRBJIPSPCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 by fluorescence-based thermal shift assay
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 349.8, ALogP 2.22, HBA 5, HBD 1, PSA 95.05, QED 0.73
Compound (SMILES): NS(=O)(=O)c1cccc(C(=O)Cn2cnc3ccccc32)c1
InChIKey: XGDKZWDANQETLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 by fluorescence-based thermal shift assay
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 315.35, ALogP 1.57, HBA 5, HBD 1, PSA 95.05, QED 0.74
Compound (SMILES): CCCSc1c(F)c(F)c(S(N)(=O)=O)c(NC2CCCCCCC2)c1F
InChIKey: KXHWJJLARFHTQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 catalytic domain after 30 secs by surface plasmon resonance assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 410.53, ALogP 4.78, HBA 4, HBD 2, PSA 72.19, QED 0.52
Compound (SMILES): CNc1c(F)c(S(N)(=O)=O)c(F)c(F)c1S(=O)(=O)CCc1ccccc1
InChIKey: WQFYXDRMKJAGFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 by fluorescence-based thermal shift assay
Measurement: Kd = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 408.42, ALogP 1.81, HBA 5, HBD 2, PSA 106.33, QED 0.71
Compound (SMILES): CC(C)(C)Nc1c(F)c(S(N)(=O)=O)c(F)c(F)c1S(=O)(=O)CCc1ccccc1
InChIKey: CJDUPRNCZCQKOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 by fluorescence-based thermal shift assay
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 450.5, ALogP 2.98, HBA 5, HBD 2, PSA 106.33, QED 0.66
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
InChIKey: VVFJHOCIYNHEFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 catalytic domain after 30 secs by surface plasmon resonance assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 312.29, ALogP 1.88, HBA 3, HBD 1, PSA 63.4, QED 0.67
Compound (SMILES): COc1ccc(CNc2c(F)c(F)c(F)c(F)c2S(N)(=O)=O)cc1
InChIKey: QHALTIVQQSUKFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 by fluorescence-based thermal shift assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 364.32, ALogP 2.51, HBA 4, HBD 2, PSA 81.42, QED 0.49
Compound (SMILES): CCOC(Cn1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21)OCC
InChIKey: PABMYTICQCKZAG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of human BLK using (poly [Glu, Tyr] 4:1) as substrate assessed as incorporation of 33P in substrate by [gamma33P] ATP-based kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.41, ALogP 2.35, HBA 8, HBD 2, PSA 116.76, QED 0.48
Compound (SMILES): CCOC(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)OCC
InChIKey: PSICWGWNIOOULV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using (poly [Glu, Tyr] 4:1) as substrate assessed as incorporation of 33P in substrate by [gamma33P] ATP-based kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.41, ALogP 2.2, HBA 10, HBD 2, PSA 140.13, QED 0.46
Compound (SMILES): Nc1nc2cc(-c3nn(CC4OCCO4)c4ncnc(N)c34)ccc2o1
InChIKey: JSPBEUDGGZHEMZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of human YES using (poly [Glu, Tyr] 4:1) as substrate assessed as incorporation of 33P in substrate by [gamma33P] ATP-based kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.34, ALogP 1.17, HBA 10, HBD 2, PSA 140.13, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: GUMIVJFWYYSBKF-PVMFBFNOSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells by whole cell patch clamp electrophysiology method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 4074.88
Compound (SMILES): COC(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)OC
InChIKey: VEXIODYWKRBZER-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of human YES using (poly [Glu, Tyr] 4:1) as substrate assessed as incorporation of 33P in substrate by [gamma33P] ATP-based kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.36, ALogP 1.42, HBA 10, HBD 2, PSA 140.13, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(-c3cccc(CN4CCOCC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIKey: DJOVLOYCGXNVPI-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to human His-tagged WDR5 (24 to 334 residue) expressed in Escherichia coli BL21 assessed as dissociation constant by ITC analysis
Measurement: Kd = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 555.6, ALogP 3.9, HBA 6, HBD 2, PSA 80.91, QED 0.48
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc3c2n(c(=O)n3CCC)C1
InChIKey: FOWVILAPRCJMGP-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at renilla luciferase-tagged human dopamine D2 receptor expressed in HEK293 cells coexpressing mVenus-fused beta-arrestin 2 assessed as induction of beta-arrestin 2 recruitment by BRET assay
Measurement: EC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 315.46, ALogP 3.26, HBA 4, HBD 0, PSA 30.17, QED 0.78
Compound (SMILES): CN(CCCCNC(=O)c1cc2ccccc2o1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: FGHOMVBEDZJTLR-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at renilla luciferase-tagged human dopamine D2 receptor expressed in HEK293 cells coexpressing mVenus-fused beta-arrestin 2 assessed as induction of beta-arrestin 2 recruitment by BRET assay
Measurement: EC50 = 209.9 nM (pChEMBL 6.679999828338623)
Descriptors: MW 418.5, ALogP 3.14, HBA 5, HBD 2, PSA 83.27, QED 0.45
Compound (SMILES): CN(CCCCNC(=O)c1cc2ccccc2[nH]1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: XRUUSJMEKAKGQU-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at renilla luciferase-tagged human dopamine D2 receptor expressed in HEK293 cells coexpressing mVenus-fused beta-arrestin 2 assessed as induction of beta-arrestin 2 recruitment by BRET assay
Measurement: EC50 = 154.5 nM (pChEMBL 6.809999942779541)
Descriptors: MW 417.51, ALogP 2.88, HBA 4, HBD 3, PSA 85.92, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](O)[C@H](Cc2ccccc2)n2cc(COC(=O)N[C@H]3Cc4ccccc4[C@H]3O)nn2)cc1
InChIKey: SBBYGVNSLWBXFB-IHZBLBIESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease V82A mutant after 48 hrs by micro-titer plate assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 649.77, ALogP 3.62, HBA 10, HBD 3, PSA 156.11, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1
InChIKey: OIERKPBIGGJOPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 catalytic domain by fluorescence-based thermal shift assay
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 315.35, ALogP 1.57, HBA 5, HBD 1, PSA 95.05, QED 0.74
Compound (SMILES): CCCSc1c(F)c(F)c(S(N)(=O)=O)c(NC2CCCCCCC2)c1F
InChIKey: KXHWJJLARFHTQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 catalytic domain by fluorescence-based thermal shift assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 410.53, ALogP 4.78, HBA 4, HBD 2, PSA 72.19, QED 0.52
Compound (SMILES): CCCS(=O)(=O)c1c(F)c(F)c(S(N)(=O)=O)c(F)c1NC1CCCCCCC1
InChIKey: ZJGOYWHNZTVYMI-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 after 30 secs by surface plasmon resonance assay
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 442.53, ALogP 3.46, HBA 5, HBD 2, PSA 106.33, QED 0.66
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
InChIKey: VVFJHOCIYNHEFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 catalytic domain by fluorescence-based thermal shift assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 312.29, ALogP 1.88, HBA 3, HBD 1, PSA 63.4, QED 0.67
Compound (SMILES): CCOC(Cn1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21)OCC
InChIKey: PABMYTICQCKZAG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human KIT using (poly [Glu, Tyr] 4:1) as substrate assessed as incorporation of 33P in substrate by [gamma33P] ATP-based kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.41, ALogP 2.35, HBA 8, HBD 2, PSA 116.76, QED 0.48
Compound (SMILES): CCOC(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)OCC
InChIKey: PSICWGWNIOOULV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of human YES using (poly [Glu, Tyr] 4:1) as substrate assessed as incorporation of 33P in substrate by [gamma33P] ATP-based kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.41, ALogP 2.2, HBA 10, HBD 2, PSA 140.13, QED 0.46
Compound (SMILES): Nc1nc2cc(-c3nn(CC4OCCO4)c4ncnc(N)c34)ccc2o1
InChIKey: JSPBEUDGGZHEMZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using (poly [Glu, Tyr] 4:1) as substrate assessed as incorporation of 33P in substrate by [gamma33P] ATP-based kinase assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 353.34, ALogP 1.17, HBA 10, HBD 2, PSA 140.13, QED 0.55
Compound (SMILES): COC(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)OC
InChIKey: VEXIODYWKRBZER-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using (poly [Glu, Tyr] 4:1) as substrate assessed as incorporation of 33P in substrate by [gamma33P] ATP-based kinase assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 355.36, ALogP 1.42, HBA 10, HBD 2, PSA 140.13, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(-c3cccc(CN4CCOCC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIKey: DJOVLOYCGXNVPI-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Surface Plasmon Resonance (SPR) Assay: Exemplary compounds of the application were dissolved in 100% DMSO at 10 mM, assayed fresh, and then stored at −20° C. for repeat studies and other experiments. Full length WDR5 with an N-terminal His tag and C-terminal AviTag (Avidity Inc.) was expressed in E. coli with coexpression of BirA to biotin label the protein in vivo. Purification was via Ni-NTA. The purified WDR5 protein has a molecular weight of 41976 Da.SPR studies were performed using a Biacore T200 instrument (GE Health Sciences Inc.). Biotinylated WDR5 protein (approximately 3000RU) was stably captured to streptavidin coupled SA chips according to the manufacture's protocol (GE Health Sciences Inc.). The running buffer used was HBS-EP (20 mM Hepes pH 7.4, 150 mM NaCl, 3 mM EDTA, 0.05% P-20) plus 5% DMSO with a flow rate of 40p1/min. For SPR analysis, 5 different concentrations of each exemplary compound of the application were sprayed into 96 or 384 well plates using an HP D300 digital dispenser. The concentration ranged from about 195 nM to about 12 nM in a two-fold series. Concentration ranges were adjusted higher or lower for weaker or more potent compounds, respectively, when necessary. For the KD determinations, single cycle kinetic analysis was performed with an on time of 60 seconds, and an off time of 300 or 600 seconds. Curve fitting and KD calculations were performed with the Biacore T200 Evaluation software (GE Health Sciences Inc).
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 555.6, ALogP 3.9, HBA 6, HBD 2, PSA 80.91, QED 0.48
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc3c2n(c(=O)n3CCC)C1
InChIKey: FOWVILAPRCJMGP-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at renilla luciferase-tagged human dopamine D2 receptor expressed in HEK293 cells coexpressing mVenus-fused beta-arrestin 2 assessed as reduction in quinpirole-mediated beta-arrestin 2 recruitment preincubated for 15 mins followed by quinpirole addition measured for 1 sec by BRET assay
Measurement: IC50 = 157.8 nM (pChEMBL 6.800000190734863)
Descriptors: MW 315.46, ALogP 3.26, HBA 4, HBD 0, PSA 30.17, QED 0.78
Compound (SMILES): CN(CCCCNC(=O)c1cc2ccccc2o1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: FGHOMVBEDZJTLR-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpressing renilla luciferase-fused Galphai1/GFP10-fused Ggamma2 by BRET assay
Measurement: EC50 = 163.3 nM (pChEMBL 6.789999961853027)
Descriptors: MW 418.5, ALogP 3.14, HBA 5, HBD 2, PSA 83.27, QED 0.45
Compound (SMILES): CN(CCCCNC(=O)c1cc2ccccc2[nH]1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: XRUUSJMEKAKGQU-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpressing renilla luciferase-fused Galphai1/GFP10-fused Ggamma2 by BRET assay
Measurement: EC50 = 124.7 nM (pChEMBL 6.900000095367432)
Descriptors: MW 417.51, ALogP 2.88, HBA 4, HBD 3, PSA 85.92, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1Cl
InChIKey: SWJLGRBJIPSPCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 catalytic domain after 30 secs by surface plasmon resonance assay
Measurement: Kd = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 349.8, ALogP 2.22, HBA 5, HBD 1, PSA 95.05, QED 0.73
Compound (SMILES): NS(=O)(=O)c1cccc(C(=O)Cn2cnc3ccccc32)c1
InChIKey: XGDKZWDANQETLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 catalytic domain after 30 secs by surface plasmon resonance assay
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 315.35, ALogP 1.57, HBA 5, HBD 1, PSA 95.05, QED 0.74
Compound (SMILES): CCCSc1c(F)c(F)c(S(N)(=O)=O)c(NC2CCCCCCC2)c1F
InChIKey: KXHWJJLARFHTQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 by fluorescence-based thermal shift assay
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 410.53, ALogP 4.78, HBA 4, HBD 2, PSA 72.19, QED 0.52
Compound (SMILES): CCCS(=O)(=O)c1c(F)c(F)c(S(N)(=O)=O)c(F)c1NC1CCCCCCC1
InChIKey: ZJGOYWHNZTVYMI-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 by fluorescence-based thermal shift assay
Measurement: Kd = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 442.53, ALogP 3.46, HBA 5, HBD 2, PSA 106.33, QED 0.66
Compound (SMILES): CNc1c(F)c(S(N)(=O)=O)c(F)c(F)c1S(=O)(=O)CCc1ccccc1
InChIKey: WQFYXDRMKJAGFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 catalytic domain after 30 secs by surface plasmon resonance assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 408.42, ALogP 1.81, HBA 5, HBD 2, PSA 106.33, QED 0.71
Compound (SMILES): CC(C)(C)Nc1c(F)c(S(N)(=O)=O)c(F)c(F)c1S(=O)(=O)CCc1ccccc1
InChIKey: CJDUPRNCZCQKOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 catalytic domain expressed in mammalian expression system assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 450.5, ALogP 2.98, HBA 5, HBD 2, PSA 106.33, QED 0.66
Compound (SMILES): COc1ccc(CNc2c(F)c(F)c(F)c(F)c2S(N)(=O)=O)cc1
InChIKey: QHALTIVQQSUKFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 catalytic domain after 30 secs by surface plasmon resonance assay
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 364.32, ALogP 2.51, HBA 4, HBD 2, PSA 81.42, QED 0.49
Compound (SMILES): CCOC(Cn1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21)OCC
InChIKey: PABMYTICQCKZAG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGFRalpha using (poly [Glu, Tyr] 4:1) as substrate assessed as incorporation of 33P in substrate by [gamma33P] ATP-based kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.41, ALogP 2.35, HBA 8, HBD 2, PSA 116.76, QED 0.48
Compound (SMILES): CCOC(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)OCC
InChIKey: PSICWGWNIOOULV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using (poly [Glu, Tyr] 4:1) as substrate assessed as incorporation of 33P in substrate by [gamma33P] ATP-based kinase assay
Measurement: IC50 = 981 nM (pChEMBL 6.010000228881836)
Descriptors: MW 383.41, ALogP 2.2, HBA 10, HBD 2, PSA 140.13, QED 0.46
Compound (SMILES): Nc1nc2cc(-c3nn(CC4OCCO4)c4ncnc(N)c34)ccc2o1
InChIKey: JSPBEUDGGZHEMZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using (poly [Glu, Tyr] 4:1) as substrate assessed as incorporation of 33P in substrate by [gamma33P] ATP-based kinase assay
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 353.34, ALogP 1.17, HBA 10, HBD 2, PSA 140.13, QED 0.55
Compound (SMILES): COC(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)OC
InChIKey: VEXIODYWKRBZER-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using (poly [Glu, Tyr] 4:1) as substrate assessed as incorporation of 33P in substrate by [gamma33P] ATP-based kinase assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 355.36, ALogP 1.42, HBA 10, HBD 2, PSA 140.13, QED 0.51
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc3c2n(c(=O)n3CCC)C1
InChIKey: FOWVILAPRCJMGP-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpressing renilla luciferase-fused Galphai1/GFP10-fused Ggamma2 by BRET assay
Measurement: EC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 315.46, ALogP 3.26, HBA 4, HBD 0, PSA 30.17, QED 0.78
Compound (SMILES): CN(CCCCNC(=O)c1cc2ccccc2o1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: FGHOMVBEDZJTLR-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpressing renilla luciferase-fused GalphaoA/GFP10-fused Ggamma2 by BRET assay
Measurement: EC50 = 78.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 418.5, ALogP 3.14, HBA 5, HBD 2, PSA 83.27, QED 0.45
Compound (SMILES): CN(CCCCNC(=O)c1cc2ccccc2[nH]1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: XRUUSJMEKAKGQU-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpressing renilla luciferase-fused GalphaoA/GFP10-fused Ggamma2 by BRET assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 417.51, ALogP 2.88, HBA 4, HBD 3, PSA 85.92, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1
InChIKey: OIERKPBIGGJOPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 catalytic domain after 30 secs by surface plasmon resonance assay
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 315.35, ALogP 1.57, HBA 5, HBD 1, PSA 95.05, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1Cl
InChIKey: SWJLGRBJIPSPCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 catalytic domain by fluorescence-based thermal shift assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 349.8, ALogP 2.22, HBA 5, HBD 1, PSA 95.05, QED 0.73
Compound (SMILES): NS(=O)(=O)c1cccc(C(=O)Cn2cnc3ccccc32)c1
InChIKey: XGDKZWDANQETLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 catalytic domain by fluorescence-based thermal shift assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 315.35, ALogP 1.57, HBA 5, HBD 1, PSA 95.05, QED 0.74
Compound (SMILES): CNc1c(F)c(S(N)(=O)=O)c(F)c(F)c1S(=O)(=O)CCc1ccccc1
InChIKey: WQFYXDRMKJAGFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 catalytic domain by fluorescence-based thermal shift assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.42, ALogP 1.81, HBA 5, HBD 2, PSA 106.33, QED 0.71
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
InChIKey: VVFJHOCIYNHEFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 catalytic domain after 30 secs by surface plasmon resonance assay
Measurement: Kd = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 312.29, ALogP 1.88, HBA 3, HBD 1, PSA 63.4, QED 0.67
Compound (SMILES): COc1ccc(CNc2c(F)c(F)c(F)c(F)c2S(N)(=O)=O)cc1
InChIKey: QHALTIVQQSUKFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 catalytic domain by fluorescence-based thermal shift assay
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 364.32, ALogP 2.51, HBA 4, HBD 2, PSA 81.42, QED 0.49
Compound (SMILES): CCOC(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)OCC
InChIKey: PSICWGWNIOOULV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using (poly [Glu, Tyr] 4:1) as substrate assessed as incorporation of 33P in substrate by [gamma33P] ATP-based kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.41, ALogP 2.2, HBA 10, HBD 2, PSA 140.13, QED 0.46
Compound (SMILES): Nc1nc2cc(-c3nn(CC4OCCO4)c4ncnc(N)c34)ccc2o1
InChIKey: JSPBEUDGGZHEMZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using (poly [Glu, Tyr] 4:1) as substrate assessed as incorporation of 33P in substrate by [gamma33P] ATP-based kinase assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 353.34, ALogP 1.17, HBA 10, HBD 2, PSA 140.13, QED 0.55
Compound (SMILES): COC(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)OC
InChIKey: VEXIODYWKRBZER-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using (poly [Glu, Tyr] 4:1) as substrate assessed as incorporation of 33P in substrate by [gamma33P] ATP-based kinase assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 355.36, ALogP 1.42, HBA 10, HBD 2, PSA 140.13, QED 0.51
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc3c2n(c(=O)n3CCC)C1
InChIKey: FOWVILAPRCJMGP-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in forskolin stimulated-HEK293 cells coexpressing renilla luciferase-fused Galphai1/GFP10-fused Ggamma2 assessed as inhibition of quinpirole-induced Galphai1 activation by BRET assay
Measurement: IC50 = 931.1 nM (pChEMBL 6.03000020980835)
Descriptors: MW 315.46, ALogP 3.26, HBA 4, HBD 0, PSA 30.17, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1
InChIKey: OIERKPBIGGJOPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 catalytic domain by fluorescence-based thermal shift assay
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 315.35, ALogP 1.57, HBA 5, HBD 1, PSA 95.05, QED 0.74
Compound (SMILES): CCCSc1c(F)c(F)c(S(N)(=O)=O)c(NC2CCCCCCC2)c1F
InChIKey: KXHWJJLARFHTQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 catalytic domain assessed as dissociation constant calculated from kinetic parameters at pH 6 by surface plasmon resonance assay
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 410.53, ALogP 4.78, HBA 4, HBD 2, PSA 72.19, QED 0.52
Compound (SMILES): CC(C)(C)Nc1c(F)c(S(N)(=O)=O)c(F)c(F)c1S(=O)(=O)CCc1ccccc1
InChIKey: CJDUPRNCZCQKOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 residues) expressed in Escherichia coli BL21(DE3) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 450.5, ALogP 2.98, HBA 5, HBD 2, PSA 106.33, QED 0.66
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
InChIKey: VVFJHOCIYNHEFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 catalytic domain by fluorescence-based thermal shift assay
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 312.29, ALogP 1.88, HBA 3, HBD 1, PSA 63.4, QED 0.67
Compound (SMILES): COc1ccc(CNc2c(F)c(F)c(F)c(F)c2S(N)(=O)=O)cc1
InChIKey: QHALTIVQQSUKFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 catalytic domain by fluorescence-based thermal shift assay
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 364.32, ALogP 2.51, HBA 4, HBD 2, PSA 81.42, QED 0.49
Compound (SMILES): CCOC(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)OCC
InChIKey: PSICWGWNIOOULV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using (poly [Glu, Tyr] 4:1) as substrate assessed as incorporation of 33P in substrate by [gamma33P] ATP-based kinase assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 383.41, ALogP 2.2, HBA 10, HBD 2, PSA 140.13, QED 0.46
Compound (SMILES): Nc1nc2cc(-c3nn(CC4OCCO4)c4ncnc(N)c34)ccc2o1
InChIKey: JSPBEUDGGZHEMZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using (poly [Glu, Tyr] 4:1) as substrate assessed as incorporation of 33P in substrate by [gamma33P] ATP-based kinase assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 353.34, ALogP 1.17, HBA 10, HBD 2, PSA 140.13, QED 0.55
Compound (SMILES): COC(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)OC
InChIKey: VEXIODYWKRBZER-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using (poly [Glu, Tyr] 4:1) as substrate assessed as incorporation of 33P in substrate by [gamma33P] ATP-based kinase assay
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 355.36, ALogP 1.42, HBA 10, HBD 2, PSA 140.13, QED 0.51
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc3c2n(c(=O)n3CCC)C1
InChIKey: FOWVILAPRCJMGP-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpressing renilla luciferase-fused GalphaoA/GFP10-fused Ggamma2 by BRET assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 315.46, ALogP 3.26, HBA 4, HBD 0, PSA 30.17, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1Cl
InChIKey: SWJLGRBJIPSPCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 catalytic domain after 30 secs by surface plasmon resonance assay
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 349.8, ALogP 2.22, HBA 5, HBD 1, PSA 95.05, QED 0.73
Compound (SMILES): NS(=O)(=O)c1cccc(C(=O)Cn2cnc3ccccc32)c1
InChIKey: XGDKZWDANQETLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 catalytic domain after 30 secs by surface plasmon resonance assay
Measurement: Kd = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 315.35, ALogP 1.57, HBA 5, HBD 1, PSA 95.05, QED 0.74
Compound (SMILES): CCCSc1c(F)c(F)c(S(N)(=O)=O)c(NC2CCCCCCC2)c1F
InChIKey: KXHWJJLARFHTQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation constant calculated from saturation signal at pH 6 by surface plasmon resonance assay
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 410.53, ALogP 4.78, HBA 4, HBD 2, PSA 72.19, QED 0.52
Compound (SMILES): CNc1c(F)c(S(N)(=O)=O)c(F)c(F)c1S(=O)(=O)CCc1ccccc1
InChIKey: WQFYXDRMKJAGFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 catalytic domain after 30 secs by surface plasmon resonance assay
Measurement: Kd = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 408.42, ALogP 1.81, HBA 5, HBD 2, PSA 106.33, QED 0.71
Compound (SMILES): CCOC(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)OCC
InChIKey: PSICWGWNIOOULV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using (poly [Glu, Tyr] 4:1) as substrate assessed as incorporation of 33P in substrate by [gamma33P] ATP-based kinase assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 383.41, ALogP 2.2, HBA 10, HBD 2, PSA 140.13, QED 0.46
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc3c2n(c(=O)n3CCC)C1
InChIKey: FOWVILAPRCJMGP-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpressing renilla luciferase-fused GalphaoA/GFP10-fused Ggamma2 assessed as inhibition of quinpirole-induced GalphaoA activation by BRET assay
Measurement: IC50 = 98.9 nM (pChEMBL 7)
Descriptors: MW 315.46, ALogP 3.26, HBA 4, HBD 0, PSA 30.17, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1
InChIKey: OIERKPBIGGJOPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 after 30 secs by surface plasmon resonance assay
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 315.35, ALogP 1.57, HBA 5, HBD 1, PSA 95.05, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1Cl
InChIKey: SWJLGRBJIPSPCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 catalytic domain by fluorescence-based thermal shift assay
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 349.8, ALogP 2.22, HBA 5, HBD 1, PSA 95.05, QED 0.73
Compound (SMILES): NS(=O)(=O)c1cccc(C(=O)Cn2cnc3ccccc32)c1
InChIKey: XGDKZWDANQETLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 catalytic domain by fluorescence-based thermal shift assay
Measurement: Kd = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 315.35, ALogP 1.57, HBA 5, HBD 1, PSA 95.05, QED 0.74
Compound (SMILES): CCCSc1c(F)c(F)c(S(N)(=O)=O)c(NC2CCCCCCC2)c1F
InChIKey: KXHWJJLARFHTQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation constant calculated from saturation signal at pH 7 by surface plasmon resonance assay
Measurement: Kd = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 410.53, ALogP 4.78, HBA 4, HBD 2, PSA 72.19, QED 0.52
Compound (SMILES): CNc1c(F)c(S(N)(=O)=O)c(F)c(F)c1S(=O)(=O)CCc1ccccc1
InChIKey: WQFYXDRMKJAGFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 catalytic domain by fluorescence-based thermal shift assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 408.42, ALogP 1.81, HBA 5, HBD 2, PSA 106.33, QED 0.71
Compound (SMILES): CC(C)(C)Nc1c(F)c(S(N)(=O)=O)c(F)c(F)c1S(=O)(=O)CCc1ccccc1
InChIKey: CJDUPRNCZCQKOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to CA12 (unknown origin) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 450.5, ALogP 2.98, HBA 5, HBD 2, PSA 106.33, QED 0.66
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
InChIKey: VVFJHOCIYNHEFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 after 30 secs by surface plasmon resonance assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 312.29, ALogP 1.88, HBA 3, HBD 1, PSA 63.4, QED 0.67
Compound (SMILES): COc1ccc(CNc2c(F)c(F)c(F)c(F)c2S(N)(=O)=O)cc1
InChIKey: QHALTIVQQSUKFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 after 30 secs by surface plasmon resonance assay
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 364.32, ALogP 2.51, HBA 4, HBD 2, PSA 81.42, QED 0.49
Compound (SMILES): CCOC(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)OCC
InChIKey: PSICWGWNIOOULV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by HTRF assay
Measurement: IC50 = 981 nM (pChEMBL 6.010000228881836)
Descriptors: MW 383.41, ALogP 2.2, HBA 10, HBD 2, PSA 140.13, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1
InChIKey: OIERKPBIGGJOPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 by fluorescence-based thermal shift assay
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 315.35, ALogP 1.57, HBA 5, HBD 1, PSA 95.05, QED 0.74
Compound (SMILES): CNc1c(F)c(S(N)(=O)=O)c(F)c(F)c1S(=O)(=O)CCc1ccccc1
InChIKey: WQFYXDRMKJAGFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 by fluorescence-based thermal shift assay
Measurement: Kd = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 408.42, ALogP 1.81, HBA 5, HBD 2, PSA 106.33, QED 0.71
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
InChIKey: VVFJHOCIYNHEFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 by fluorescence-based thermal shift assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 312.29, ALogP 1.88, HBA 3, HBD 1, PSA 63.4, QED 0.67
Compound (SMILES): COc1ccc(CNc2c(F)c(F)c(F)c(F)c2S(N)(=O)=O)cc1
InChIKey: QHALTIVQQSUKFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 by fluorescence-based thermal shift assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 364.32, ALogP 2.51, HBA 4, HBD 2, PSA 81.42, QED 0.49
Compound (SMILES): CCOC(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)OCC
InChIKey: PSICWGWNIOOULV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.41, ALogP 2.2, HBA 10, HBD 2, PSA 140.13, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1
InChIKey: OIERKPBIGGJOPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 catalytic domain expressed in mammalian expression system assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 315.35, ALogP 1.57, HBA 5, HBD 1, PSA 95.05, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1Cl
InChIKey: SWJLGRBJIPSPCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 after 30 secs by surface plasmon resonance assay
Measurement: Kd = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 349.8, ALogP 2.22, HBA 5, HBD 1, PSA 95.05, QED 0.73
Compound (SMILES): NS(=O)(=O)c1cccc(C(=O)Cn2cnc3ccccc32)c1
InChIKey: XGDKZWDANQETLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 after 30 secs by surface plasmon resonance assay
Measurement: Kd = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 315.35, ALogP 1.57, HBA 5, HBD 1, PSA 95.05, QED 0.74
Compound (SMILES): CCCSc1c(F)c(F)c(S(N)(=O)=O)c(NC2CCCCCCC2)c1F
InChIKey: KXHWJJLARFHTQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 catalytic domain assessed as dissociation constant calculated from kinetic parameters at pH 7 by surface plasmon resonance assay
Measurement: Kd = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 410.53, ALogP 4.78, HBA 4, HBD 2, PSA 72.19, QED 0.52
Compound (SMILES): CNc1c(F)c(S(N)(=O)=O)c(F)c(F)c1S(=O)(=O)CCc1ccccc1
InChIKey: WQFYXDRMKJAGFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 catalytic domain expressed in mammalian expression system assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 408.42, ALogP 1.81, HBA 5, HBD 2, PSA 106.33, QED 0.71
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
InChIKey: VVFJHOCIYNHEFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 catalytic domain expressed in mammalian expression system assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 312.29, ALogP 1.88, HBA 3, HBD 1, PSA 63.4, QED 0.67
Compound (SMILES): COc1ccc(CNc2c(F)c(F)c(F)c(F)c2S(N)(=O)=O)cc1
InChIKey: QHALTIVQQSUKFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 catalytic domain expressed in mammalian expression system assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 364.32, ALogP 2.51, HBA 4, HBD 2, PSA 81.42, QED 0.49
Compound (SMILES): CCOC(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)OCC
InChIKey: PSICWGWNIOOULV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate by HTRF assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 383.41, ALogP 2.2, HBA 10, HBD 2, PSA 140.13, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1
InChIKey: OIERKPBIGGJOPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 residues) expressed in Escherichia coli BL21(DE3) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay
Measurement: Kd = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 315.35, ALogP 1.57, HBA 5, HBD 1, PSA 95.05, QED 0.74