lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)Cc1ccc(C(F)(F)F)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: AAQZZAVVFRIEOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 364.19, ALogP 5.87, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(F)c(F)c1
InChIKey: AWYCWRNBPPRCNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 263.29, ALogP 3.82, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CNCc1cc(F)ccc1Oc1ccc(C)c(C)c1
InChIKey: QXCZXBWYQMHJNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 259.32, ALogP 3.95, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CNCc1ccccc1Oc1ccc(C)c(C)c1
InChIKey: ADJFMCUPDBBCOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 66.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 241.33, ALogP 3.82, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CNCc1ccccc1Oc1ccc(Cl)cc1
InChIKey: RIJHAFWKICFLDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 247.72, ALogP 3.85, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F
InChIKey: IAHRSPNDVKURFK-HZPDHXFCSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of GST-tagged pyk2 assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 420.44, ALogP 3.63, HBA 6, HBD 3, PSA 82.18, QED 0.69
Compound (SMILES): O=C1CCc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccn4)n3)ccc2N1
InChIKey: HJHMZOIXHWLHQD-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of GST-tagged pyk2 assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 414.39, ALogP 4.13, HBA 6, HBD 3, PSA 91.83, QED 0.58
Compound (SMILES): CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CNC3=O)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: WZHYYHVLAMIXKN-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of GST-tagged pyk2 assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 506.51, ALogP 3.49, HBA 7, HBD 3, PSA 116.32, QED 0.45
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCCCC2)cc1
InChIKey: SNAHQQBXZGIQLV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide from human ERG in HEK293 cells
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 377.49, ALogP 3.95, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cn1c(-c2ccc(OCCCN3CCCCC3)cc2)nc2ccccc2c1=O
InChIKey: NYZWASOCJLRCHC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 377.49, ALogP 3.86, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CCn1c(-c2ccc(OCCCN3CCCCC3)cc2)nc2ccccc2c1=O
InChIKey: STHKIPHGEDOZND-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 391.52, ALogP 4.34, HBA 5, HBD 0, PSA 47.36, QED 0.56
Compound (SMILES): CCCn1c(-c2ccc(OCCCN3CCCCC3)cc2)nc2ccccc2c1=O
InChIKey: DEFFFKJRIRMECG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 405.54, ALogP 4.73, HBA 5, HBD 0, PSA 47.36, QED 0.51
Compound (SMILES): CC(C)n1c(-c2ccc(OCCCN3CCCCC3)cc2)nc2ccccc2c1=O
InChIKey: DXEARAZHGYNHJV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 405.54, ALogP 4.9, HBA 5, HBD 0, PSA 47.36, QED 0.52
Compound (SMILES): COc1ccc(CNc2ncnc3c(CCO)c(OC)c(NC(=O)C(C)C)cc23)cc1Cl
InChIKey: XHXWMODRCZLVMZ-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of human recombinant PDE11
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 458.95, ALogP 4.04, HBA 7, HBD 3, PSA 105.6, QED 0.44
Compound (SMILES): CCC(=O)Nc1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC
InChIKey: OXGSPQPAZQTQCO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 444.92, ALogP 3.8, HBA 7, HBD 3, PSA 105.6, QED 0.46
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(C(N)=O)cc3)n2)n1C(C)C
InChIKey: NQOBQXGFENCWJP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 336.4, ALogP 3.07, HBA 6, HBD 2, PSA 98.72, QED 0.75
Compound (SMILES): CNC(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1
InChIKey: PHSSTQVIBIMDLX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.43, ALogP 3.33, HBA 6, HBD 2, PSA 84.73, QED 0.74
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N(C)C)cc3)n2)n1C(C)C
InChIKey: GLDNWRDDANDORD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 364.45, ALogP 3.67, HBA 6, HBD 1, PSA 75.94, QED 0.75
Compound (SMILES): CN(C)CCn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccccc3)nc21
InChIKey: XQRGMQCYPWDDOP-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of flag-tagged ACK1 autophosphorylation expressed in human 293 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 442.35, ALogP 5.18, HBA 7, HBD 2, PSA 70.9, QED 0.41
Compound (SMILES): CN(C)CCCn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccccc3)nc21
InChIKey: GVKJVGIHBKFCIP-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of flag-tagged ACK1 autophosphorylation expressed in human 293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 456.38, ALogP 5.57, HBA 7, HBD 2, PSA 70.9, QED 0.36
Compound (SMILES): Cc1cccc(C)c1Nc1nn(CCCN(C)C)c2nc(Nc3ccccc3)ncc12
InChIKey: NCRTTXWMLNQNSD-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of flag-tagged ACK1 autophosphorylation expressed in human 293 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 415.55, ALogP 4.88, HBA 7, HBD 2, PSA 70.9, QED 0.43
Compound (SMILES): CCN(CC)CCCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccccc3)nc21
InChIKey: CLVSWXQSUDWUEQ-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of flag-tagged ACK1 autophosphorylation expressed in human 293 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 443.6, ALogP 5.66, HBA 7, HBD 2, PSA 70.9, QED 0.33
Compound (SMILES): S=P(NC1CCCCC1)(N1CC1)N1CC1
InChIKey: RDAHFZJUOCJYHC-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 245.33, ALogP 1.76, HBA 1, HBD 1, PSA 18.05, QED 0.6
Compound (SMILES): CC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCC3
InChIKey: JLYIBZRYQJEBHZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by fluorimetric method
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 272.3, ALogP 2.56, HBA 4, HBD 0, PSA 56.51, QED 0.81
Compound (SMILES): CC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCC3
InChIKey: FPBPSCOEWNGWAT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by fluorimetric method
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 286.33, ALogP 2.95, HBA 4, HBD 0, PSA 56.51, QED 0.81
Compound (SMILES): COc1c(OCC(C)=O)ccc2c3c(c(=O)oc12)CCCC3
InChIKey: LJECJUBXWWXOGP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by fluorimetric method
Measurement: IC50 = 12120 nM (pChEMBL 4.920000076293945)
Descriptors: MW 302.33, ALogP 2.65, HBA 5, HBD 0, PSA 65.74, QED 0.81
Compound (SMILES): C=C(Br)COc1ccc2c3c(c(=O)oc2c1C)CCC3
InChIKey: YYCVYQFOKOFZJE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by fluorimetric method
Measurement: IC50 = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 335.2, ALogP 3.88, HBA 3, HBD 0, PSA 39.44, QED 0.8
Compound (SMILES): C=C(Br)COc1ccc2c3c(c(=O)oc2c1C)CCCC3
InChIKey: DDSCUTPYQTUYIQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by fluorimetric method
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 349.22, ALogP 4.27, HBA 3, HBD 0, PSA 39.44, QED 0.78
Compound (SMILES): CC(=O)COc1ccc2c(oc(=O)c3ccccc32)c1C
InChIKey: VNVLPLZRLNYOQH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by fluorimetric method
Measurement: IC50 = 28130 nM (pChEMBL 4.550000190734863)
Descriptors: MW 282.3, ALogP 3.22, HBA 4, HBD 0, PSA 56.51, QED 0.55
Compound (SMILES): COC(=O)Cn1c(=O)n(CC(=O)Nc2ccc3c(c2)C[C@]2(C3)C(=O)NC(=O)N2C)c2cc(C)cc(C)c21
InChIKey: DVWHBSJZSHVOSH-AREMUKBSSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 505.53, ALogP 1.25, HBA 8, HBD 2, PSA 131.74, QED 0.4
Compound (SMILES): COC(=O)[C@H](C)n1c(=O)n(CC(=O)Nc2ccc3c(c2)C[C@]2(C3)C(=O)NC(=O)N2C)c2cc(C)cc(C)c21
InChIKey: BSJYDQGLLSLMFP-RKOGDMNLSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 519.56, ALogP 1.81, HBA 8, HBD 2, PSA 131.74, QED 0.39
Compound (SMILES): Cc1cc(C)c2c(c1)n(CC(=O)Nc1ccc3c(c1)C[C@]1(C3)C(=O)NC(=O)N1C)c(=O)n2CC(N)=O
InChIKey: YDCLRNYEDRVZTL-RUZDIDTESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 490.52, ALogP 0.56, HBA 7, HBD 3, PSA 148.53, QED 0.45
Compound (SMILES): CNC(C)c1ccccc1Oc1ccc(C)cc1
InChIKey: OOXDLOHZHJLEFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 241.33, ALogP 4.07, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CNCc1ccc(C(F)(F)F)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: ONXYECUKUIZIBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 350.17, ALogP 5.52, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): CNCc1ccc(Cl)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: KGEKHVCIFGADFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 316.62, ALogP 5.16, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CNC(C)c1cc(F)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: HYLYTRKKGFVHIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 314.19, ALogP 5.21, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CNCc1ccc(F)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: JRUPTUARQBYPIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 300.16, ALogP 4.64, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CNC(C)c1ccccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: LWHZIZQQEKJCCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 296.2, ALogP 5.07, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CNC(C)c1ccccc1Oc1ccc(Cl)cc1
InChIKey: MNHWUSSFFCLNEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 261.75, ALogP 4.41, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CCCNC3=O)ncc1C(F)(F)F
InChIKey: HZHMSBKFDZWRLC-QZTJIDSGSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of GST-tagged pyk2 assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 448.49, ALogP 3.81, HBA 6, HBD 3, PSA 82.18, QED 0.65
Compound (SMILES): CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CN(C)S3(=O)=O)ncc1C(F)(F)F
InChIKey: VDHXKVFKJRJHDS-HZPDHXFCSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of GST-tagged pyk2 assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 470.52, ALogP 3.27, HBA 7, HBD 2, PSA 90.46, QED 0.69
Compound (SMILES): CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F
InChIKey: GEOPXFJNOXEGPU-HZPDHXFCSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of GST-tagged pyk2 assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 443.5, ALogP 3.54, HBA 7, HBD 2, PSA 87.22, QED 0.71
Compound (SMILES): CN(c1ccccc1CNc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: CRAIIXIGEFCHBX-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of GST-tagged pyk2 assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 529.57, ALogP 3.65, HBA 8, HBD 2, PSA 121.36, QED 0.45
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(OCCCN3CCCCC3)cc2)n1Cc1ccccc1
InChIKey: YOQCIOKHHDUPPQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 453.59, ALogP 5.37, HBA 5, HBD 0, PSA 47.36, QED 0.34
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(OCCCN3CCCCC3)cc2)n1-c1ccccc1
InChIKey: MDGOMXLQCXHZJE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 439.56, ALogP 5.31, HBA 5, HBD 0, PSA 47.36, QED 0.37
Compound (SMILES): Cn1c(-c2ccc(OCCCN3CCCC3)cc2)nc2ccccc2c1=O
InChIKey: PRPSMPHMELIHFQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 363.46, ALogP 3.47, HBA 5, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): Cn1c(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)nc2ccccc2c1=O
InChIKey: XNGZPZALQHQTNA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 389.5, ALogP 4, HBA 5, HBD 0, PSA 47.36, QED 0.68
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(C(=O)NC4CC4)cc3)n2)n1C(C)C
InChIKey: AVBAKIPEZOKYCC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 376.46, ALogP 3.87, HBA 6, HBD 2, PSA 84.73, QED 0.68
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(C(=O)NCCO)cc3)n2)n1C(C)C
InChIKey: CCYZUUUAWLVFFY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 380.45, ALogP 2.7, HBA 7, HBD 3, PSA 104.96, QED 0.58
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: NRUKOCRGYNPUPR-QBPJDGROSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 656.66, ALogP 2.75, HBA 14, HBD 3, PSA 160.83, QED 0.33
Compound (SMILES): COc1c(OCC(C)=O)ccc2c1oc(=O)c1ccccc12
InChIKey: KXJLOTAAVRETIT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by fluorimetric method
Measurement: IC50 = 9360 nM (pChEMBL 5.03000020980835)
Descriptors: MW 298.29, ALogP 2.92, HBA 5, HBD 0, PSA 65.74, QED 0.55
Compound (SMILES): C=C(Br)COc1ccc2c(oc(=O)c3ccccc32)c1C
InChIKey: GGTNLZBSSNHXRY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by fluorimetric method
Measurement: IC50 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 345.19, ALogP 4.54, HBA 3, HBD 0, PSA 39.44, QED 0.52
Compound (SMILES): COc1c2occc2cc2cc(N)c(=O)oc12
InChIKey: YFAQAXXPQHHTHA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by fluorimetric method
Measurement: IC50 = 16530 nM (pChEMBL 4.78000020980835)
Descriptors: MW 231.21, ALogP 2.13, HBA 5, HBD 1, PSA 78.6, QED 0.65
Compound (SMILES): Cc1cc(=O)oc2c(C)c3oc4c(c3cc12)CCC4
InChIKey: CPPUXTUYSXJHCX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by fluorimetric method
Measurement: IC50 = 73200 nM (pChEMBL 4.130000114440918)
Descriptors: MW 254.28, ALogP 3.64, HBA 3, HBD 0, PSA 43.35, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)c1ccc(Br)cc1
InChIKey: IYGLNQJEXFHQQP-WUXMJOGZSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis PTP-B using p-nitrophenyl phosphate as substrate measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.22, ALogP 5.5, HBA 1, HBD 0, PSA 17.07, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)c1ccc([N+](=O)[O-])cc1
InChIKey: ZNMGBDWUZYEUIM-WUXMJOGZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using tyramine hydrochloride as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins in presence of horse radish peroxidase by Ampliflu Red based fluorescence microplate reader
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 303.32, ALogP 4.64, HBA 3, HBD 0, PSA 60.21, QED 0.31
Compound (SMILES): Cc1cc(C)c2c(c1)n(CC(=O)Nc1ccc3c(c1)C[C@]1(C3)C(=O)NC(=O)N1C)c(=O)n2CC(=O)N(C)C
InChIKey: BQHLHZHONFUTTC-HHHXNRCGSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 518.57, ALogP 1.17, HBA 7, HBD 2, PSA 125.75, QED 0.49
Compound (SMILES): Cc1cc(C)c2c(c1)n(CC(=O)Nc1ccc3c(c1)C[C@]1(C3)C(=O)NC(=O)N1C)c(=O)n2CC(=O)O
InChIKey: HDLVSLDJWVDKIF-RUZDIDTESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 491.5, ALogP 1.16, HBA 7, HBD 3, PSA 142.74, QED 0.46
Compound (SMILES): Cc1cc(C)c2c(c1)n(CC(=O)Nc1ccc3c(c1)C[C@]1(C3)C(=O)NC(=O)N1C)c(=O)n2-c1ccccn1
InChIKey: LWULCMAYHDVXCU-MUUNZHRXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 510.55, ALogP 2.46, HBA 7, HBD 2, PSA 118.33, QED 0.41
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(CC(N)=O)c4ccccc43)cc1C2
InChIKey: LWPGIBBVQYJCSQ-HSZRJFAPSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 462.47, ALogP -0.05, HBA 7, HBD 3, PSA 148.53, QED 0.45
Compound (SMILES): CNCc1cc(OC)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: SHXLCIMINLRWNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 312.2, ALogP 4.51, HBA 3, HBD 1, PSA 30.49, QED 0.88
Compound (SMILES): CNCc1cc(F)ccc1Oc1ccc(Cl)cc1
InChIKey: PMXOUAJLQYBUOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 265.71, ALogP 3.99, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CNC(C)c1cc(F)ccc1Oc1ccc(Cl)cc1
InChIKey: WJHPAIHCWWZGFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 279.74, ALogP 4.55, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): Cc1ccc(Oc2ccc(Cl)c(Cl)c2)c(CN(C)C)c1
InChIKey: ARYNSJMHZVVGNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 310.22, ALogP 5.16, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CNCc1ccc(Br)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: WJQHBBMQIFJYHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 66.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 361.07, ALogP 5.27, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): CNCc1cc(Br)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: XKFGLVWDKDNTGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 361.07, ALogP 5.27, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): CNCc1cc(OC)c(OC)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: XNKUKCFVELTTTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 342.22, ALogP 4.52, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIKey: CAUFYHKGKDJMQG-HZPDHXFCSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of GST-tagged pyk2 assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 458.51, ALogP 3.04, HBA 7, HBD 3, PSA 99.25, QED 0.59
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)c1
InChIKey: HDYKBDDVLBBJFO-IAGOWNOFSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylation by fluorescence polarization assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 436.48, ALogP 3.84, HBA 6, HBD 2, PSA 73.39, QED 0.72
Compound (SMILES): CC(=O)N1C2CCC1c1cc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCC[C@H]4N(C)C)n3)ccc12
InChIKey: WBYAJDDXRYYJOT-WCHWRFHJSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of GST-tagged pyk2 assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 474.53, ALogP 4.87, HBA 6, HBD 2, PSA 73.39, QED 0.64
Compound (SMILES): Cn1c(-c2ccc(OC3CCN(C4CCCC4)CC3)cc2)nc2ccccc2c1=O
InChIKey: GHDVYRGWQMIMIH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 403.53, ALogP 4.39, HBA 5, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): COc1cccc2nc(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)n(C)c(=O)c12
InChIKey: HVRHVFJBNXLKGN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 4, HBA 6, HBD 0, PSA 56.59, QED 0.63
Compound (SMILES): COc1ccc2nc(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)n(C)c(=O)c2c1
InChIKey: AKNFPZICZLISBZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 419.53, ALogP 4, HBA 6, HBD 0, PSA 56.59, QED 0.63
Compound (SMILES): COc1ccc2c(=O)n(C)c(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)nc2c1
InChIKey: JHXXTCCXWRAEMQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 419.53, ALogP 4, HBA 6, HBD 0, PSA 56.59, QED 0.63
Compound (SMILES): Cc1ncc(-c2nc(Nc3ccc(C(N)=O)cc3)ncc2F)n1C(C)C
InChIKey: IVFOGWLAPYXYJV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.39, ALogP 3.21, HBA 6, HBD 2, PSA 98.72, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(F)c(-c3cnc(C)n3C(C)C)n2)cc1
InChIKey: JLVZDHKSMGCACD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 368.42, ALogP 3.47, HBA 6, HBD 2, PSA 84.73, QED 0.72
Compound (SMILES): Cc1ncc(-c2nc(Nc3ccc(C(=O)N(C)C)cc3)ncc2F)n1C(C)C
InChIKey: OZOUTOVDXHHQIZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 382.44, ALogP 3.81, HBA 6, HBD 1, PSA 75.94, QED 0.73
Compound (SMILES): O=C(/C=C/c1cc(F)cc(F)c1)N1CCC([C@@H](CO)N2CCC(c3c[nH]c4ncccc34)CC2)CC1
InChIKey: JWWBRTLPEUWQCU-OQECSOMKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 494.59, ALogP 4.33, HBA 4, HBD 2, PSA 72.46, QED 0.5
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n2)n1C(C)C
InChIKey: AEMJGAHADFWBRW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 419.53, ALogP 3.36, HBA 7, HBD 1, PSA 79.18, QED 0.68
Compound (SMILES): Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)ncc2F)n1C(C)C
InChIKey: IOKHECWXZNKBBH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 437.52, ALogP 3.5, HBA 7, HBD 1, PSA 79.18, QED 0.66
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)n2)n1C(C)C
InChIKey: WRNSLYRANAMPHH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 433.56, ALogP 3.8, HBA 7, HBD 2, PSA 87.97, QED 0.61
Compound (SMILES): O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1
InChIKey: OUPZKGBUJRBPGC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.27, ALogP -2.63, HBA 9, HBD 0, PSA 103.59, QED 0.53
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)CC[C@@H]12
InChIKey: BPEWUONYVDABNZ-DZBHQSCQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.4, ALogP 3.59, HBA 3, HBD 0, PSA 43.37, QED 0.64
Compound (SMILES): CC1CC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CCN1
InChIKey: WDVFSNIVMZTNHY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A by fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 394.57, ALogP 4.05, HBA 7, HBD 2, PSA 80.05, QED 0.74
Compound (SMILES): CCC1CC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CCN1
InChIKey: WBUZWMNIWAQICA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A by fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 408.59, ALogP 4.44, HBA 7, HBD 2, PSA 80.05, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1
InChIKey: MALGARLLWBWYQV-GQCTYLIASA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Competitive inhibition of Mycobacterium tuberculosis PTP-A using p-nitrophenyl phosphate as substrate measured for 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 297.27, ALogP 3.22, HBA 5, HBD 0, PSA 78.67, QED 0.37
Compound (SMILES): C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccccc1O)CC2=O
InChIKey: OGBMVWVBHWHRGD-MWTRTKDXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 408.49, ALogP 5.6, HBA 5, HBD 3, PSA 86.99, QED 0.54
Compound (SMILES): CN(C)C(=O)Cn1c(=O)n(CC(=O)Nc2ccc3c(c2)C[C@]2(C3)C(=O)NC(=O)N2C)c2ccccc21
InChIKey: FWBHCBINGHMOFH-RUZDIDTESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 490.52, ALogP 0.55, HBA 7, HBD 2, PSA 125.75, QED 0.51
Compound (SMILES): CN(C)C(=O)CCn1c(=O)n(CC(=O)Nc2ccc3c(c2)C[C@]2(C3)C(=O)NC(=O)N2C)c2ccccc21
InChIKey: BFTBSLQNTXGFQQ-AREMUKBSSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 504.55, ALogP 0.94, HBA 7, HBD 2, PSA 125.75, QED 0.48
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(CCCC(N)=O)c4ccccc43)cc1C2
InChIKey: MWPKUIJGIOKDBJ-RUZDIDTESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 490.52, ALogP 0.73, HBA 7, HBD 3, PSA 148.53, QED 0.42
Compound (SMILES): COc1ccc(CN(C)C)c(Oc2ccc(Cl)c(Cl)c2)c1
InChIKey: BWBOBCUPLKYBOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 326.22, ALogP 4.86, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): CNCc1cc(C#N)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: ZPJJDPPFWWSPPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 307.18, ALogP 4.38, HBA 3, HBD 1, PSA 45.05, QED 0.91
Compound (SMILES): CNCc1cc(S(=O)(=O)NC)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: DDAOSNKKPKGLIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 375.28, ALogP 3.41, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): CNCc1cc(C)c(C)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: NPJYROQKHDJYRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 310.22, ALogP 5.12, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CNCc1ccc(C#N)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: QFWNAKAETMKRTM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 307.18, ALogP 4.38, HBA 3, HBD 1, PSA 45.05, QED 0.91
Compound (SMILES): CNCc1cc(C(N)=O)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: SVWCQZXWJWYSJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 325.2, ALogP 3.6, HBA 3, HBD 2, PSA 64.35, QED 0.88
Compound (SMILES): CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccncc2)ncc1C(F)(F)F
InChIKey: CACAHNPUHHBBQA-ZIAGYGMSSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylation by fluorescence polarization assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 366.39, ALogP 3.53, HBA 6, HBD 2, PSA 65.97, QED 0.84
Compound (SMILES): CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CS(=O)(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: JKXHCHABOHZRIC-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of GST-tagged pyk2 assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 542.57, ALogP 3.5, HBA 8, HBD 3, PSA 133.39, QED 0.41
Compound (SMILES): CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CS(=O)(=O)N3)ncc1C(F)(F)F
InChIKey: XJSKDTYFOQQIKZ-HZPDHXFCSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of GST-tagged pyk2 assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 456.49, ALogP 3.39, HBA 7, HBD 3, PSA 99.25, QED 0.63
Compound (SMILES): COc1cccc2c(=O)n(C)c(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)nc12
InChIKey: MUZZBBKURZZINE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 4, HBA 6, HBD 0, PSA 56.59, QED 0.63
Compound (SMILES): Cc1cccc2c(=O)n(C)c(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)nc12
InChIKey: FZAFEIPWODBIGS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 403.53, ALogP 4.3, HBA 5, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): Cn1c(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)nc2c(Cl)cccc2c1=O
InChIKey: LMTYPQWFGWYHMH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 423.94, ALogP 4.65, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cn1c(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)nc2c(C(F)(F)F)cccc2c1=O
InChIKey: RDPSEAZFXPEZMP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 457.5, ALogP 5.02, HBA 5, HBD 0, PSA 47.36, QED 0.55
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(C(N)=O)c(F)c3)n2)n1C(C)C
InChIKey: BPYCWQSOZDKONE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.39, ALogP 3.21, HBA 6, HBD 2, PSA 98.72, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1F
InChIKey: OCUYCOQPRGFQEV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.42, ALogP 3.47, HBA 6, HBD 2, PSA 84.73, QED 0.72
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N(C)C)c(F)c3)n2)n1C(C)C
InChIKey: XLGNAHMZWBLDIJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 382.44, ALogP 3.81, HBA 6, HBD 1, PSA 75.94, QED 0.73
Compound (SMILES): Cc1ncc(-c2nc(Nc3ccc(C(N)=O)c(F)c3)ncc2F)n1C(C)C
InChIKey: WIDBHTRKXQCNBH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.38, ALogP 3.35, HBA 6, HBD 2, PSA 98.72, QED 0.72
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(F)c(-c3cnc(C)n3C(C)C)n2)cc1F
InChIKey: BRONSWAIUFMLPD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 386.41, ALogP 3.61, HBA 6, HBD 2, PSA 84.73, QED 0.7
Compound (SMILES): Cc1ncc(-c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)ncc2F)n1C(C)C
InChIKey: QRXILYGJPUNEPE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 451.55, ALogP 3.94, HBA 7, HBD 2, PSA 87.97, QED 0.59
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(C(=O)NC4CCN(C)CC4)c(F)c3)n2)n1C(C)C
InChIKey: AEZMHSFAAKOLNC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 451.55, ALogP 3.94, HBA 7, HBD 2, PSA 87.97, QED 0.59
Compound (SMILES): Cc1ncc(-c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)c(F)c3)ncc2F)n1C(C)C
InChIKey: SEKBBOWCTFTKRL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 469.54, ALogP 4.08, HBA 7, HBD 2, PSA 87.97, QED 0.57
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)n2)n1C(C)C
InChIKey: CNSXYUZUUPJMQL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 425.51, ALogP 3.4, HBA 7, HBD 2, PSA 87.97, QED 0.58
Compound (SMILES): CN[C@H]1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cnc(C)n4C(C)C)n3)cc2)C1
InChIKey: NTSDIJMNXYJJNG-SFHVURJKSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.52, ALogP 3.55, HBA 7, HBD 2, PSA 87.97, QED 0.61
Compound (SMILES): O=C(Nc1ccc(-c2cn[nH]c2)cc1)C1COc2ccccc2C1
InChIKey: JJJJNDXIYADPOU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 319.36, ALogP 3.27, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3o1)CO2
InChIKey: SZVIMUNJLGYDLN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 317.35, ALogP 3.94, HBA 4, HBD 1, PSA 63.94, QED 0.61
Compound (SMILES): c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3[nH]1)CO2
InChIKey: HXRUCDRLUOIELR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 316.36, ALogP 3.67, HBA 3, HBD 2, PSA 66.59, QED 0.59
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(S)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NKGPJODWTZCHGF-KQYNXXCUSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: Confirmation and Secondary Assay for Modulators of Hemoglobin Beta Chain Splicing at IVS2 654 locus: Cytotoxicity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 284.3, ALogP -1.27, HBA 9, HBD 4, PSA 113.52, QED 0.4
Compound (SMILES): CC(C)C1CC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CCN1
InChIKey: SYGZEVSXMXZNJX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A by fluorescence polarization assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 422.62, ALogP 4.68, HBA 7, HBD 2, PSA 80.05, QED 0.66
Compound (SMILES): CC1NCCCC1C(=O)Nc1ncc(SCc2ncc(C(C)(C)C)o2)s1
InChIKey: LOUYPYUMEQLFIO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A by fluorescence polarization assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 394.57, ALogP 4.05, HBA 7, HBD 2, PSA 80.05, QED 0.74