lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3cn[nH]c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: HVCMZEHRZHHFMA-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 462.52, ALogP 3.77, HBA 8, HBD 2, PSA 120.3, QED 0.41
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3nc(Cl)nc4[nH]cnc34)n(-c3ccccc3)c(=O)c12
InChIKey: FHYPPBSZWLGXOQ-AWEZNQCLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 430.9, ALogP 4.79, HBA 6, HBD 2, PSA 88.49, QED 0.4
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccc(Cl)c(F)c5)CC4)cc3)nc(N(C)C)nc2c1
InChIKey: ZCFCGIVOFXMJEF-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 561.11, ALogP 6.26, HBA 6, HBD 2, PSA 73.39, QED 0.26
Compound (SMILES): N=C(N)NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CSCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: UYNCOPGHWUTKNM-SFTDATJTSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incubation for adhesion by crystal violet staining based cell adhesion assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 576.7, ALogP 1.15, HBA 7, HBD 6, PSA 194.78, QED 0.12
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(I)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: VKFNBQZRLKDCED-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.35, ALogP 3.98, HBA 7, HBD 1, PSA 91.62, QED 0.36
Compound (SMILES): Cc1ccc2nc(N3CCN[C@H](C)C3)nc(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)c2c1
InChIKey: IVGZYIDZKCELCR-RUZDIDTESA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 563.75, ALogP 5.2, HBA 7, HBD 3, PSA 85.42, QED 0.27
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2cccc(F)c2c1=O
InChIKey: JDRCCHYIRIYYTG-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 492.51, ALogP 4.58, HBA 8, HBD 2, PSA 111.85, QED 0.37
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12
InChIKey: OWLYXAGENLRSKD-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 514.55, ALogP 4.46, HBA 10, HBD 2, PSA 143.67, QED 0.35
Compound (SMILES): CN1CCC[C@H]1c1ccc(Nc2ncc3cc(Br)c(=O)n(C4CCCC4)c3n2)nc1.Cl
InChIKey: SLDYHFSTCBMILM-FERBBOLQSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 469.39, ALogP 4.57, HBA 7, HBD 1, PSA 75.94, QED 0.6
Compound (SMILES): OC(COC1CCN(Cc2ccccc2)C1)CN1CCc2ccccc2C1
InChIKey: LEPMATVZPMPFLC-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 366.51, ALogP 2.7, HBA 4, HBD 1, PSA 35.94, QED 0.82
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)nn2Cc1cc2cccc(Cl)c2c(=O)n1C1CC1
InChIKey: IHFBFGKMHZJUIQ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 458.91, ALogP 4.13, HBA 8, HBD 2, PSA 111.85, QED 0.42
Compound (SMILES): COc1ccc(Cl)c(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1
InChIKey: CXMIAWXRYHMWOC-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 423.94, ALogP 4.81, HBA 4, HBD 1, PSA 41.93, QED 0.59
Compound (SMILES): O=C(c1c(F)cccc1F)N1CCN(c2nc(N3CCOCC3)ncc2Br)CC1
InChIKey: JMCVXZQETOMXJG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BRC/ABL1 (unknown origin) after 40 mins by ADP-Glo assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 468.3, ALogP 2.32, HBA 6, HBD 0, PSA 61.8, QED 0.69
Compound (SMILES): CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2cc(F)ccc2n1
InChIKey: BOIWAFNDMNHRPW-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1954 nM (pChEMBL 5.710000038146973)
Descriptors: MW 433.46, ALogP 4.84, HBA 5, HBD 2, PSA 70.15, QED 0.46
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccccc2OCC(=O)NCC(O)CN2CCc3ccccc3C2)CC1
InChIKey: QEDGTEOKLCZELJ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 530.65, ALogP 0.45, HBA 7, HBD 2, PSA 119.49, QED 0.48
Compound (SMILES): O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(NC2CCOCC2)c1
InChIKey: LAWDUEFJOJENIJ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 409.53, ALogP 2.43, HBA 5, HBD 3, PSA 73.83, QED 0.66
Compound (SMILES): Cl.Nc1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: LNWBFIONGCLDNM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 406.49, ALogP 2.04, HBA 9, HBD 3, PSA 113.99, QED 0.6
Compound (SMILES): Cc1c(Nc2ccc(OCCN(C)C)cn2)ncnc1-n1cnc2ccccc21
InChIKey: AZULLIZFHKGTQS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant full-length human C-terminal His6-tagged CDK2/recombinant full-length human N-terminal GST-tagged cyclin E using fluorescein-QSPKKG-CONH2 as substrate after 60 mins by off-chip mobility shift assay
Measurement: IC50 = 65800 nM (pChEMBL 4.179999828338623)
Descriptors: MW 389.46, ALogP 3.2, HBA 8, HBD 1, PSA 80.99, QED 0.52
Compound (SMILES): CO[C@H]1Cc2ccccc2[C@H]1Nc1cc(O[C@@H]2C[C@@H](COS(N)(=O)=O)[C@@H](O)C2)ncn1
InChIKey: CAJHHJWXDDEWHN-BXNDMCELSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant human NAEalpha/N-terminal His-tagged NAEbeta expressed in baculovirus infected insect Sf9 cells using N-terminal FLAG tagged Nedd8 as substrate incubated for 105 mins in presence of N-terminal GST-tagged Ubc12 by FRET assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 450.52, ALogP 0.94, HBA 9, HBD 3, PSA 145.89, QED 0.53
Compound (SMILES): CNC(=O)c1cccc(-c2nn(Cc3cc4cccc(C)c4c(=O)n3-c3ccccc3C)c3ncnc(N)c23)c1
InChIKey: OYDYLWFXCPXJQS-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 529.6, ALogP 4.4, HBA 8, HBD 2, PSA 120.72, QED 0.34
Compound (SMILES): CCCCCCNC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OC)cc2c1
InChIKey: WVTTWKCPCAYNLO-UHFFFAOYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR1/2 in mouse RAW264.7 cells assessed as inhibition of Pam3CSK4-induced receptor activation by measuring NO production after 24 hrs
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 361.39, ALogP 2.64, HBA 6, HBD 4, PSA 116.09, QED 0.44
Compound (SMILES): Cn1cnc2ccc(-c3cccc(OCC(O)CN4Cc5ccccc5C(F)(F)C4)c3)cc21
InChIKey: PCBHERONEZFNNH-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.5, ALogP 4.59, HBA 5, HBD 1, PSA 50.52, QED 0.47
Compound (SMILES): CC(C)COc1ncnc2[nH]cc(/C=C(\Cl)C(N)=O)c12
InChIKey: YIGLAOIVUJQLRW-OQFOIZHKSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of kinase tracer-236 binding to full length recombinant human His-tagged TAK1-TAB1 expressed in baculovirus by FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 294.74, ALogP 2.06, HBA 4, HBD 2, PSA 93.89, QED 0.83
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(N[C@@H]3CCC[C@H]3OCc3ccccc3)ncn2)[C@H](O)[C@@H]1O
InChIKey: IXADUWXIFADGDC-MEILYROSSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant human NAEalpha/N-terminal His-tagged NAEbeta expressed in baculovirus infected insect Sf9 cells using N-terminal FLAG tagged Nedd8 as substrate incubated for 105 mins in presence of N-terminal GST-tagged Ubc12 by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.59, ALogP 0.77, HBA 10, HBD 5, PSA 168.92, QED 0.32
Compound (SMILES): C[C@H](Nc1ncnc(N)c1F)c1nn2cccc2c(=O)n1-c1ccccc1
InChIKey: RDUCNJJWXRMQAU-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human N-terminal His6-tagged PI3K p110delta/human p85alpha expressed in baculovirus infected sf21 cells using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 365.37, ALogP 2.17, HBA 8, HBD 2, PSA 103.13, QED 0.57
Compound (SMILES): N=C(N)NC12CC3CC(C1)CC(C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]4CCCN4S(=O)(=O)c4ccccc4)C(=O)O)cc1)(C3)C2
InChIKey: IDYGBJGKFKQOAP-VQTYLSSRSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incubation for adhesion by crystal violet staining based cell adhesion assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 636.77, ALogP 2.41, HBA 6, HBD 6, PSA 194.78, QED 0.17
Compound (SMILES): Cl.O=c1c(Br)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCC1
InChIKey: JFEMHAFJJKGAAM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.39, ALogP 3.82, HBA 7, HBD 2, PSA 75.08, QED 0.61
Compound (SMILES): O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(NC2COC2)c1
InChIKey: YYZBVYRZZGSPDG-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 381.48, ALogP 1.65, HBA 5, HBD 3, PSA 73.83, QED 0.68
Compound (SMILES): CC(=O)N1CCC(n2cnc3ccc(-c4ccnc(NCC(O)CN5CCc6ccccc6C5)c4)cc32)CC1
InChIKey: FIRIOTACTJXSNV-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 524.67, ALogP 4.11, HBA 7, HBD 2, PSA 86.52, QED 0.38
Compound (SMILES): OC(COc1cccc(-c2cccc(C(F)(F)F)c2)c1)CN1CCc2ccccc2C1
InChIKey: IXOCJXRMLYIRBI-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 427.47, ALogP 5.17, HBA 3, HBD 1, PSA 32.7, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)NC(Cc2ccc3cc(OCCCN4CCNCC4)ccc3c2)C(=O)O)cc1.Cl
InChIKey: GGAMTWWXAKELEY-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at GP2b/GP3a receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by ADP addition by aggregometric method
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 527.64, ALogP 2.5, HBA 7, HBD 3, PSA 117.2, QED 0.31
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncc(C(F)(F)F)c(N)n3)n(-c3ccccc3)c(=O)c12
InChIKey: DGXCZFNWOBRPQS-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 439.44, ALogP 4.86, HBA 6, HBD 2, PSA 85.83, QED 0.47
Compound (SMILES): Cc1cccc2cc(Cn3nc(I)c4c(N)ncnc43)n(-c3ccccc3C(C)C)c(=O)c12
InChIKey: BLDSSOYUHSYANK-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 550.4, ALogP 4.8, HBA 7, HBD 1, PSA 91.62, QED 0.33
Compound (SMILES): Cn1nc(-c2nccs2)cc1-c1ccc(C(=O)Nc2ccccc2F)s1
InChIKey: DPQONBNBPFKFFV-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 384.46, ALogP 4.66, HBA 6, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): Cn1nc(-c2nccs2)cc1-c1ccc(C(=O)Nc2ccccc2Cl)s1
InChIKey: VAKSYKJWXKUVKB-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 400.92, ALogP 5.18, HBA 6, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): Cn1nc(-c2ccco2)cc1-c1ccc(C(=O)Nc2c(F)cccc2F)s1
InChIKey: NIRFPCVPSDGCKE-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 385.4, ALogP 4.94, HBA 5, HBD 1, PSA 60.06, QED 0.54
Compound (SMILES): Cn1nc(-c2ccco2)cc1-c1ccc(C(=O)Nc2c(F)cncc2F)s1
InChIKey: ULTJMTMGGUSBQD-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 386.38, ALogP 4.33, HBA 6, HBD 1, PSA 72.95, QED 0.57
Compound (SMILES): Cn1nc(-c2ccco2)cc1-c1ccc(C(=O)Nc2ccncc2F)s1
InChIKey: JWZFVFIQYANEMV-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 368.39, ALogP 4.2, HBA 6, HBD 1, PSA 72.95, QED 0.59
Compound (SMILES): Cn1nc(-c2ccco2)cc1-c1ccc(C(=O)Nc2ncccc2F)s1
InChIKey: JSCYXVQMMABPHZ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 368.39, ALogP 4.2, HBA 6, HBD 1, PSA 72.95, QED 0.59
Compound (SMILES): Cn1nc(-c2ccco2)cc1-c1ccc(C(=O)Nc2ncc(Cl)cc2F)s1
InChIKey: WKTDBKHXYAIYLY-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 402.84, ALogP 4.85, HBA 6, HBD 1, PSA 72.95, QED 0.53
Compound (SMILES): Cn1nc(-c2ccco2)cc1-c1ccc(C(=O)Nc2ccccc2F)s1
InChIKey: IKSDRWFOWYSXKO-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 367.41, ALogP 4.8, HBA 5, HBD 1, PSA 60.06, QED 0.56
Compound (SMILES): Cn1nc(-c2ccco2)cc1-c1ccc(C(=O)Nc2ccccc2Cl)s1
InChIKey: WVBGZPOWGPUUIA-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 383.86, ALogP 5.31, HBA 5, HBD 1, PSA 60.06, QED 0.52
Compound (SMILES): Cn1nc(-c2cccs2)cc1-c1ccc(C(=O)Nc2c(F)cccc2F)s1
InChIKey: XAUCCZFBHMGFJG-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 401.46, ALogP 5.41, HBA 5, HBD 1, PSA 46.92, QED 0.5
Compound (SMILES): Cn1nc(-c2cccs2)cc1-c1ccc(C(=O)Nc2ccccc2Cl)s1
InChIKey: XWQFXAUUCFBIPT-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 399.93, ALogP 5.78, HBA 5, HBD 1, PSA 46.92, QED 0.47
Compound (SMILES): Cn1nc(-c2ccccc2F)cc1-c1cnc(NC(=O)c2ccccc2F)s1
InChIKey: RTKDYXSOAIMJIP-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of recombinant human STIM1/Orai1 expressed in HEK293 cells assessed as inhibition of peak basal signal after 30 mins by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 396.42, ALogP 4.74, HBA 5, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): Cn1nc(-c2ccccc2)cc1-c1cnc(NC(=O)c2ccccc2F)s1
InChIKey: JVNCRCGGBGSBCK-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 378.43, ALogP 4.6, HBA 5, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)c2ccccc2F)s1
InChIKey: KRPSGTIOSWWGJX-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 369.34, ALogP 4.56, HBA 4, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cnc(NC(=O)c2ccccc2F)s1
InChIKey: QERGHILNBWVIKQ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 370.33, ALogP 3.95, HBA 5, HBD 1, PSA 59.81, QED 0.71
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cnc(NC(=O)c2ccc(Cl)cc2)s1
InChIKey: MFNDGADPFDDSRC-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 386.79, ALogP 4.47, HBA 5, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)c2c(F)cccc2F)s1
InChIKey: DIWRKGVGTYTLDY-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 387.33, ALogP 4.7, HBA 4, HBD 1, PSA 46.92, QED 0.66
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)c2ccncc2F)s1
InChIKey: PCOBNNLGLIKMGY-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 370.33, ALogP 3.95, HBA 5, HBD 1, PSA 59.81, QED 0.71
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cnc(NC(=O)c2ccncc2F)s1
InChIKey: NHYVARJTRQPMNU-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 371.32, ALogP 3.35, HBA 6, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)c2c(F)cncc2F)s1
InChIKey: KOECEZLEGQWXJZ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 388.32, ALogP 4.09, HBA 5, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cnc(NC(=O)c2c(F)cncc2F)s1
InChIKey: QBCLESTWBJLXNE-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 389.31, ALogP 3.49, HBA 6, HBD 1, PSA 72.7, QED 0.7
Compound (SMILES): Cc1cc2c(cc1-c1ccc(NC(=O)c3ccccc3F)s1)OC(F)(F)O2
InChIKey: CBENHZBVMAZGQT-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 391.37, ALogP 5.44, HBA 4, HBD 1, PSA 47.56, QED 0.65
Compound (SMILES): Cc1cc2c(cc1-c1ccc(NC(=O)c3c(F)cccc3F)s1)OC(F)(F)O2
InChIKey: RDEZKOZGESAEAJ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 409.36, ALogP 5.58, HBA 4, HBD 1, PSA 47.56, QED 0.58
Compound (SMILES): Cc1cc2c(cc1-c1cnc(NC(=O)c3c(F)cncc3F)s1)OC(F)(F)O2
InChIKey: NLQRQEQPSYNBOP-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 411.34, ALogP 4.37, HBA 6, HBD 1, PSA 73.34, QED 0.65
Compound (SMILES): Cc1cc2c(cc1-c1cnc(NC(=O)c3ccncc3F)s1)OC(F)(F)O2
InChIKey: UMXYVWPMDRFJPE-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 393.35, ALogP 4.23, HBA 6, HBD 1, PSA 73.34, QED 0.72
Compound (SMILES): Cc1cc2c(cc1-c1cnc(NC(=O)c3c(F)cccc3F)s1)OC(F)(F)O2
InChIKey: FLYXKMPTLQKZJQ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 410.35, ALogP 4.97, HBA 5, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): Cc1cc2c(cc1-c1cnc(NC(=O)c3ccccc3F)s1)OC(F)(F)O2
InChIKey: ZEUPXIISUNFGLH-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope incubated for 5 mins followed by thapsigargin addition for 25 mins measured for 7 secs by fluo4-AM dye-based FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 392.36, ALogP 4.83, HBA 5, HBD 1, PSA 60.45, QED 0.69
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cccc(-c3nnn[nH]3)c2)sc2ccc(C(C)C)cc12
InChIKey: SXNABZBLGRWPIO-UHFFFAOYSA-N
Target: fructose-2,6-bisphosphatase 3/4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3/PFKFB4 in human Panc1 cells assessed as fructose -2,6-bisphosphate production preincubated for 1 hr followed by addition of D-glucose measured after 2 hrs by spectrophotometry
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 413.53, ALogP 4.31, HBA 6, HBD 2, PSA 100.63, QED 0.51
Compound (SMILES): CCCOC(=O)c1cccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)c1
InChIKey: RSQKCZFFZNTMRQ-UHFFFAOYSA-N
Target: fructose-2,6-bisphosphatase 3/4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3/PFKFB4 in human Panc1 cells assessed as fructose -2,6-bisphosphate production preincubated for 1 hr followed by addition of D-glucose measured after 2 hrs by spectrophotometry
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 423.94, ALogP 5.23, HBA 5, HBD 1, PSA 72.47, QED 0.55
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cccc(C(=O)OC3CCOC3)c2)sc2ccc(Cl)cc12
InChIKey: KJHBRFCVTJZLIN-UHFFFAOYSA-N
Target: fructose-2,6-bisphosphatase 3/4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3/PFKFB4 in human Panc1 cells assessed as fructose -2,6-bisphosphate production preincubated for 1 hr followed by addition of D-glucose measured after 2 hrs by spectrophotometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 451.95, ALogP 4.61, HBA 6, HBD 1, PSA 81.7, QED 0.57
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cccc(C(=O)OCCCN(C)C)c2)sc2ccc(Cl)cc12
InChIKey: UDDCJGZBQVGGJD-UHFFFAOYSA-N
Target: fructose-2,6-bisphosphatase 3/4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3/PFKFB4 in human Panc1 cells assessed as fructose -2,6-bisphosphate production preincubated for 1 hr followed by addition of D-glucose measured after 2 hrs by spectrophotometry
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 467.01, ALogP 4.77, HBA 6, HBD 1, PSA 75.71, QED 0.38
Compound (SMILES): COC(=O)Cn1nnc(-c2cccc(NS(=O)(=O)c3sc4ccc(C(C)C)cc4c3C)c2)n1
InChIKey: DUARPSPASPJACR-UHFFFAOYSA-N
Target: fructose-2,6-bisphosphatase 3/4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3/PFKFB4 in human Panc1 cells assessed as fructose -2,6-bisphosphate production preincubated for 1 hr followed by addition of D-glucose measured after 2 hrs by spectrophotometry
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 485.59, ALogP 3.96, HBA 9, HBD 1, PSA 116.07, QED 0.39
Compound (SMILES): COC(=O)c1cccc(NS(=O)(=O)c2sc3ccc(Br)cc3c2C)c1
InChIKey: MQQSHLZIURYGTB-UHFFFAOYSA-N
Target: fructose-2,6-bisphosphatase 3/4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3/PFKFB4 in human Panc1 cells assessed as fructose -2,6-bisphosphate production preincubated for 1 hr followed by addition of D-glucose measured after 2 hrs by spectrophotometry
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 440.34, ALogP 4.56, HBA 5, HBD 1, PSA 72.47, QED 0.6
Compound (SMILES): COC(=O)c1cccc(NS(=O)(=O)c2sc3c(OC)cccc3c2C)c1
InChIKey: ZQCZJMLNTPWLIL-UHFFFAOYSA-N
Target: fructose-2,6-bisphosphatase 3/4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3/PFKFB4 in human Panc1 cells assessed as fructose -2,6-bisphosphate production preincubated for 1 hr followed by addition of D-glucose measured after 2 hrs by spectrophotometry
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 391.47, ALogP 3.81, HBA 6, HBD 1, PSA 81.7, QED 0.67
Compound (SMILES): COC(=O)c1cccc(NS(=O)(=O)c2sc3c(Cl)cccc3c2C)c1
InChIKey: HMNBCQUGBQFWBR-UHFFFAOYSA-N
Target: fructose-2,6-bisphosphatase 3/4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3/PFKFB4 in human Panc1 cells assessed as fructose -2,6-bisphosphate production preincubated for 1 hr followed by addition of D-glucose measured after 2 hrs by spectrophotometry
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 395.89, ALogP 4.45, HBA 5, HBD 1, PSA 72.47, QED 0.66
Compound (SMILES): COC(=O)c1cc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)ccc1O
InChIKey: QJJLJVCUQPLRDB-UHFFFAOYSA-N
Target: fructose-2,6-bisphosphatase 3/4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3/PFKFB4 in human MCF7 cells assessed as fructose -2,6-bisphosphate production preincubated for 1 hr followed by addition of D-glucose measured after 2 hrs by spectrophotometry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 411.89, ALogP 4.16, HBA 6, HBD 2, PSA 92.7, QED 0.5
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cccc(-c3cnco3)c2)sc2ccc(Cl)cc12
InChIKey: AWNGZAAXPFWDAQ-UHFFFAOYSA-N
Target: fructose-2,6-bisphosphatase 3/4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3/PFKFB4 in human MCF7 cells assessed as fructose -2,6-bisphosphate production preincubated for 1 hr followed by addition of D-glucose measured after 2 hrs by spectrophotometry
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 404.9, ALogP 5.32, HBA 5, HBD 1, PSA 72.2, QED 0.5
Compound (SMILES): CN1CCCC1CCOCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: KLLXXXKFMLXQBN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 436.63, ALogP 5.08, HBA 6, HBD 0, PSA 41.49, QED 0.48
Compound (SMILES): Cc1csc2ncnc(N3CCC(COCCC4CCCN4C)CC3)c12
InChIKey: BQTKYNSJOZETJQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 374.55, ALogP 3.72, HBA 6, HBD 0, PSA 41.49, QED 0.72
Compound (SMILES): CN1CCCC1CCOCC1CCN(c2ncnc3sccc23)CC1
InChIKey: GRJXNQIZQDSQPC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 360.53, ALogP 3.41, HBA 6, HBD 0, PSA 41.49, QED 0.74
Compound (SMILES): Cc1sc2ncnc(N3CCC(COCCC4CCCN4C)CC3)c2c1C
InChIKey: QLSXCRNEKFKMKC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 388.58, ALogP 4.03, HBA 6, HBD 0, PSA 41.49, QED 0.7
Compound (SMILES): c1ccc(-c2csc3ncnc(N4CCC(COCCN5CCCC5)CC4)c23)cc1
InChIKey: JCOAETVVTPULPY-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 422.6, ALogP 4.69, HBA 6, HBD 0, PSA 41.49, QED 0.52
Compound (SMILES): c1ccc(-c2csc3ncnc(N4CCC(COCCN5CCOCC5)CC4)c23)cc1
InChIKey: KIFZIZYRYFINRP-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 438.6, ALogP 3.92, HBA 7, HBD 0, PSA 50.72, QED 0.52
Compound (SMILES): COC(C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)C1CCCN1C
InChIKey: DNTTVASNLYWRSO-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 422.6, ALogP 4.68, HBA 6, HBD 0, PSA 41.49, QED 0.6
Compound (SMILES): CN(C)CCCOCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: XEMMBUQXRZTBTB-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 410.59, ALogP 4.54, HBA 6, HBD 0, PSA 41.49, QED 0.51
Compound (SMILES): c1ccc(-c2csc3ncnc(N4CCC(COC5CCC5)CC4)c23)cc1
InChIKey: USMIJMCSUKHYTJ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 379.53, ALogP 5.14, HBA 5, HBD 0, PSA 38.25, QED 0.61
Compound (SMILES): CN1CCCCC1CCOCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: PTJBNMRRKPFUAS-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 450.65, ALogP 5.47, HBA 6, HBD 0, PSA 41.49, QED 0.45
Compound (SMILES): CN(C)CCOCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: KQEOVQWECVSWLK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 396.56, ALogP 4.15, HBA 6, HBD 0, PSA 41.49, QED 0.56
Compound (SMILES): CN1CCC(OCC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1
InChIKey: KATQWVSENDKVPU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 408.57, ALogP 4.3, HBA 6, HBD 0, PSA 41.49, QED 0.63
Compound (SMILES): CN1CCC(OCC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)CC1
InChIKey: NHYAEMRTBZIADZ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 422.6, ALogP 4.69, HBA 6, HBD 0, PSA 41.49, QED 0.6
Compound (SMILES): CN(C)CCOCC1CCN(c2nc(N3CCC(C(N)=O)C3)nc3scc(-c4ccccc4)c23)CC1
InChIKey: KLTBWWIMYDQNNO-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 508.69, ALogP 3.46, HBA 8, HBD 1, PSA 87.82, QED 0.44
Compound (SMILES): CC(C)OCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: XTRBWKGIDKDFIL-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 367.52, ALogP 5, HBA 5, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): c1ccc(-c2csc3ncnc(N4CCC(COC5CCOC5)CC4)c23)cc1
InChIKey: KVJCTOTZDHIHMR-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 395.53, ALogP 4.38, HBA 6, HBD 0, PSA 47.48, QED 0.64
Compound (SMILES): Fc1cccc(-c2csc3ncnc(N4CCC(COCCN5CCCC5)CC4)c23)c1
InChIKey: BGJIMMZWKMPORV-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 440.59, ALogP 4.83, HBA 6, HBD 0, PSA 41.49, QED 0.49
Compound (SMILES): CCc1c(C)sc2ncnc(N3CCC(COCCN4CCCC4)CC3)c12
InChIKey: YAUJURRFAASVPR-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 388.58, ALogP 3.89, HBA 6, HBD 0, PSA 41.49, QED 0.67
Compound (SMILES): CC(C)c1cc2c(N3CCC(COCCN4CCOCC4)CC3)ncnc2s1
InChIKey: UGYZSFXYBWEDSY-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 404.58, ALogP 3.38, HBA 7, HBD 0, PSA 50.72, QED 0.66
Compound (SMILES): Fc1ccc(-c2csc3ncnc(N4CCC(COCCN5CCCC5)CC4)c23)cc1
InChIKey: LJGVVXQXHWOACA-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 440.59, ALogP 4.83, HBA 6, HBD 0, PSA 41.49, QED 0.49
Compound (SMILES): Fc1ccc(-c2csc3ncnc(N4CCC(COCCN5CCOCC5)CC4)c23)cc1
InChIKey: LLVQGUMUAHSBRM-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 456.59, ALogP 4.06, HBA 7, HBD 0, PSA 50.72, QED 0.5
Compound (SMILES): FC1CCN(CCOCC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1
InChIKey: DYRMAJZAVVZVNB-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 440.59, ALogP 4.64, HBA 6, HBD 0, PSA 41.49, QED 0.5
Compound (SMILES): CCc1c(C)sc2ncnc(N3CCC(COCCN4CCOCC4)CC3)c12
InChIKey: QKQSYAPBQYCRBZ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by whole cell patch clamp assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 404.58, ALogP 3.13, HBA 7, HBD 0, PSA 50.72, QED 0.66