lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@]1(C)CC[C@]2(CC1)NC(=O)C(c1cc(-c3ccc(Cl)cc3)ccc1C)=C2O
InChIKey: STNIRSWFNQJRBJ-RQNOJGIXSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Human ACC2 Enzyme Assay: For the assay, 50 nl of a 100-times concentrated solution of the test substance in DMSO were pipetted into a white low-volume 384-well microtitre plate (Greiner Bio-One, Frickenhausen, Germany), 2.5 μl of a solution of hACC2 in assay buffer [50 mM HEPES/NaOH pH 7.5, 2 mM MgCl2, 2 mM potassium citrate, 12 mM NaHCO3, 2 mM dithiothreitol (DTT), 0.005% (w/v) bovine serum albumin (BSA)] were added and the mixture was incubated for 15 min to allow prebinding of the substances to the enzyme prior to the enzyme reaction. The enzyme reaction was then started by addition of 2.5 μl of a solution of adenosine triphosphate (ATP, 100 μM=>final concentration in 5 μl of assay volume: 50 μM) and acetyl-CoA (20 μM=>final concentration in 5 μl assay volume: 10 μM) in assay buffer, and the resulting mixture was incubated at 22 °C. for the reaction time of 45 min. The concentration of the hACC2 was adjusted to the respective activity of the enzyme and set such that the assay was carried out in the linear range. Typical concentrations were in the range of 2 ng/μl. The reaction was stopped by addition of 2.5 μl of the "ADP-GLO reagent" (1:1.5-times diluted), and the resulting mixture was incubated at 22 °C. for 1 h to convert the unreacted ATP completely into cAMP. 2.5 μl of the "kinase detection reagent" were then added (1.2-times more concentrated than recommended by the manufacturer), the resulting mixture was incubated at 22 °C. for 1 h and the luminescence was then measured using a suitable measuring instrument (Viewlux or Topcount from Perkin-Elmer or Pherastar from BMG Labtechnologies).
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 411.93, ALogP 5.43, HBA 3, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(-c3ccccc3Cl)c(=O)c12
InChIKey: YNTNBHLOAHPKNE-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 526.96, ALogP 5.23, HBA 8, HBD 2, PSA 111.85, QED 0.32
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)CCCCNC(=N)N)cc1)C(=O)O
InChIKey: XFVSYVSMOGOXHD-VXKWHMMOSA-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 590.68, ALogP 1.69, HBA 6, HBD 6, PSA 194.78, QED 0.12
Compound (SMILES): Cc1cccc2cc(C(C)Nc3ncnc4[nH]cnc34)n(-c3c(F)cccc3F)c(=O)c12
InChIKey: LCLWNUJURJUANI-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 432.43, ALogP 4.42, HBA 6, HBD 2, PSA 88.49, QED 0.44
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc4nc(N)oc4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: URSUAGXBXQQFKV-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 528.58, ALogP 4.77, HBA 10, HBD 2, PSA 143.67, QED 0.33
Compound (SMILES): CC(C)(O)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)c1cc2c(cn1)CC1(C2)C(=O)Nc2ncccc21
InChIKey: IDZRBQDLAOIEQP-MOFPZTFXSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]hCGRP from human recombinant CGRP receptor expressed in HEK293 cell membranes incubated for 3 hrs by scintillation counting method
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 584.63, ALogP 4.22, HBA 7, HBD 3, PSA 122.03, QED 0.33
Compound (SMILES): CCc1ccc(/N=C2\S/C(=C\c3ccnc(Nc4ccc(CO)cc4)c3)C(=O)N2C)cc1
InChIKey: QXSPNZFXJSJVLX-OUGGDVFGSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B/INCENP (unknown origin) using biotinylated STK2 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 444.56, ALogP 5.11, HBA 6, HBD 2, PSA 77.82, QED 0.52
Compound (SMILES): Cc1cccc(C)c1-n1c(CNc2ncnc3[nH]cnc23)cc2cccc(C)c2c1=O
InChIKey: PYLZWFHIABCXBD-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 410.48, ALogP 4.19, HBA 6, HBD 2, PSA 88.49, QED 0.46
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2cccc(N3CCN(C)CC3)c2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: HLRNQALVSFYMKM-RUCARUNLSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) expressed in mouse BA/F3 cells assessed as inhibition of cell growth incubated for 2 days by alamar blue dye based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 453.59, ALogP 2.35, HBA 8, HBD 4, PSA 119.64, QED 0.5
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4cccs4)ccc3o2)cc1)c1cccs1
InChIKey: UDSIPCNTWHMWSU-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 20 to 40 mins by malachite green dye based fluorescence assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 517.64, ALogP 5.22, HBA 8, HBD 2, PSA 118.37, QED 0.31
Compound (SMILES): CN1CCC[C@H]1COc1ccc(Nc2cc(-n3cnc4ncccc43)ncn2)nc1
InChIKey: KXBKPNSSZAFEBH-HNNXBMFYSA-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 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 402.46, ALogP 2.82, HBA 9, HBD 1, PSA 93.88, QED 0.53
Compound (SMILES): Cc1ccc2nc(N3CCN(c4ncccn4)CC3)nc(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)c2c1
InChIKey: XHLPHDKEOZRIGH-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 627.8, ALogP 5.52, HBA 9, HBD 2, PSA 102.41, QED 0.22
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)cc4)ccc3o2)cc1)c1ccc(Cl)cc1
InChIKey: JUWFOWVHTSWLCC-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 20 to 40 mins by malachite green dye based fluorescence assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 574.47, ALogP 6.4, HBA 6, HBD 2, PSA 118.37, QED 0.23
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3C(=O)Nc3cccc(O)c3)n(-c3ccccc3)c(=O)c12
InChIKey: KEWDMJSHPHKUCI-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His-tagged full length p110delta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 496.53, ALogP 3.3, HBA 10, HBD 4, PSA 152.46, QED 0.28
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4ccc5nc(N)sc5c4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12
InChIKey: KCDSSZDGQWKYFM-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 530.62, ALogP 4.93, HBA 10, HBD 2, PSA 130.53, QED 0.33
Compound (SMILES): Cl.O=c1c(Br)cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: NCQPMBZTTMDTHE-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 6052 nM (pChEMBL 5.21999979019165)
Descriptors: MW 470.38, ALogP 3.22, HBA 8, HBD 2, PSA 87.97, QED 0.61
Compound (SMILES): CCC(Nc1ncnc2[nH]cnc12)c1cc2cccc(C)c2c(=O)n1-c1c(F)cccc1F
InChIKey: YTQXASSUPKUNMF-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 446.46, ALogP 4.81, HBA 6, HBD 2, PSA 88.49, QED 0.4
Compound (SMILES): CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2cc(C(F)(F)F)ccc2n1
InChIKey: DBSQPYVYMJKYQI-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1709 nM (pChEMBL 5.769999980926514)
Descriptors: MW 499.92, ALogP 6.23, HBA 5, HBD 2, PSA 70.15, QED 0.33
Compound (SMILES): CNC(=O)c1cccc2[nH]c(-c3n[nH]c4cc(-c5ccc(O)cc5OC)ccc34)nc12
InChIKey: BHBRVTCNDMRQPD-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D3 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 413.44, ALogP 3.85, HBA 5, HBD 4, PSA 115.92, QED 0.36
Compound (SMILES): COc1ccc(-c2ccc3nc(-c4ccc(O)c(C(N)=O)c4)cn3c2)cc1
InChIKey: YSQLUJXFTOKHMR-UHFFFAOYSA-N
Target: Casein kinase I delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1 delta/epsilon (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 3.48, HBA 5, HBD 2, PSA 89.85, QED 0.58
Compound (SMILES): Cc1cccc2cc(C(C)Nc3ncnc4[nH]cnc34)n(-c3c(F)cccc3F)c(=O)c12
InChIKey: LCLWNUJURJUANI-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 432.43, ALogP 4.42, HBA 6, HBD 2, PSA 88.49, QED 0.44
Compound (SMILES): Cc1ccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n2c1C1CC1
InChIKey: GEIOXZFFDIRFRZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A receptor (unknown origin) expressed in CHO cells assessed as increase in glutamate-induced calcium flux measured at time interval of 5 mins in presence of saturating glycine by calcium dye-based fluorescence assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 382.77, ALogP 3.8, HBA 5, HBD 0, PSA 52.19, QED 0.69
Compound (SMILES): Cc1cccc(C)c1-n1c(CNc2ncnc3[nH]cnc23)cc2cccc(C)c2c1=O
InChIKey: PYLZWFHIABCXBD-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 410.48, ALogP 4.19, HBA 6, HBD 2, PSA 88.49, QED 0.46
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2cccc(N3CCN(C)CC3)c2)nc1N[C@H]1CC[C@H](O)CC1
InChIKey: HLRNQALVSFYMKM-RUCARUNLSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) expressed in mouse BA/F3 cells using peptide substrate and ATP incubated for 1 hr by HTRF assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 453.59, ALogP 2.35, HBA 8, HBD 4, PSA 119.64, QED 0.5
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4cccs4)ccc3o2)cc1)c1cccs1
InChIKey: UDSIPCNTWHMWSU-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 40 to 60 mins by fluorescence based assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 517.64, ALogP 5.22, HBA 8, HBD 2, PSA 118.37, QED 0.31
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)cc4)ccc3o2)cc1)c1ccc(Cl)cc1
InChIKey: JUWFOWVHTSWLCC-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 40 to 60 mins by fluorescence based assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 574.47, ALogP 6.4, HBA 6, HBD 2, PSA 118.37, QED 0.23
Compound (SMILES): Nc1ncnc2c1c(-c1cn[nH]c1)nn2Cc1cc2cccc(F)c2c(=O)n1-c1ccccc1F
InChIKey: OFNGHKFVSVIRLT-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 470.44, ALogP 3.43, HBA 8, HBD 2, PSA 120.3, QED 0.41
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3C(=O)Nc3cccc(O)c3)n(-c3ccccc3)c(=O)c12
InChIKey: KEWDMJSHPHKUCI-INIZCTEOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110alpha/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 496.53, ALogP 3.3, HBA 10, HBD 4, PSA 152.46, QED 0.28
Compound (SMILES): CNC(=O)c1cccc2[nH]c(-c3n[nH]c4cc(-c5ccc(O)cc5OC)ccc34)nc12
InChIKey: BHBRVTCNDMRQPD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human GST-tagged CDK4/cyclin D1 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 413.44, ALogP 3.85, HBA 5, HBD 4, PSA 115.92, QED 0.36
Compound (SMILES): Cc1cc([C@@H]2C[C@H]2C#N)n2c(=O)cc(Cn3nc(C(F)(F)F)cc3Cl)nc2c1
InChIKey: XSISCWOKUQLCCR-CMPLNLGQSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A receptor (unknown origin) expressed in CHO cells assessed as increase in glutamate-induced calcium flux measured at time interval of 5 mins in presence of saturating glycine by calcium dye-based fluorescence assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 407.78, ALogP 3.55, HBA 6, HBD 0, PSA 75.98, QED 0.67
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(-c3ccccc3Cl)c(=O)c12
InChIKey: YNTNBHLOAHPKNE-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 < 1000 nM (pChEMBL 6)
Descriptors: MW 526.96, ALogP 5.23, HBA 8, HBD 2, PSA 111.85, QED 0.32
Compound (SMILES): Cc1cccc2cc(C(C)Nc3ncnc4[nH]cnc34)n(-c3c(F)cccc3F)c(=O)c12
InChIKey: LCLWNUJURJUANI-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 432.43, ALogP 4.42, HBA 6, HBD 2, PSA 88.49, QED 0.44
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc4nc(N)oc4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: URSUAGXBXQQFKV-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 528.58, ALogP 4.77, HBA 10, HBD 2, PSA 143.67, QED 0.33
Compound (SMILES): Cc1cccc(C)c1-n1c(CNc2ncnc3[nH]cnc23)cc2cccc(C)c2c1=O
InChIKey: PYLZWFHIABCXBD-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 410.48, ALogP 4.19, HBA 6, HBD 2, PSA 88.49, QED 0.46
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)cc4)ccc3o2)cc1)c1ccc(Cl)cc1
InChIKey: JUWFOWVHTSWLCC-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 574.47, ALogP 6.4, HBA 6, HBD 2, PSA 118.37, QED 0.23
Compound (SMILES): Nc1ncnc2c1c(-c1cn[nH]c1)nn2Cc1cc2cccc(F)c2c(=O)n1-c1ccccc1F
InChIKey: OFNGHKFVSVIRLT-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 470.44, ALogP 3.43, HBA 8, HBD 2, PSA 120.3, QED 0.41
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3C(=O)Nc3cccc(O)c3)n(-c3ccccc3)c(=O)c12
InChIKey: KEWDMJSHPHKUCI-INIZCTEOSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110beta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition and HTRF assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 496.53, ALogP 3.3, HBA 10, HBD 4, PSA 152.46, QED 0.28
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4ccc5nc(N)sc5c4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12
InChIKey: KCDSSZDGQWKYFM-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 < 1000 nM (pChEMBL 6)
Descriptors: MW 530.62, ALogP 4.93, HBA 10, HBD 2, PSA 130.53, QED 0.33
Compound (SMILES): C(=C/c1n[nH]c2cc(Oc3ccccc3)ccc12)\c1ccccc1
InChIKey: WHGPZWPARUEIJH-SDNWHVSQSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 expressed in baculovirus infected Sf9 insect cells/full length recombinant truncated cyclin A expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by [32P]ATP based scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 312.37, ALogP 5.53, HBA 2, HBD 1, PSA 37.91, QED 0.54
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)cc4)ccc3o2)cc1)c1ccc(Cl)cc1
InChIKey: JUWFOWVHTSWLCC-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by spectrometric analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 574.47, ALogP 6.4, HBA 6, HBD 2, PSA 118.37, QED 0.23
Compound (SMILES): C(=C/c1n[nH]c2cc(Oc3ccccc3)ccc12)\c1ccccc1
InChIKey: WHGPZWPARUEIJH-SDNWHVSQSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D3 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 312.37, ALogP 5.53, HBA 2, HBD 1, PSA 37.91, QED 0.54
Compound (SMILES): C(=C/c1n[nH]c2cc(Oc3ccccc3)ccc12)\c1ccccc1
InChIKey: WHGPZWPARUEIJH-SDNWHVSQSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human GST-tagged CDK4/cyclin D1 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 312.37, ALogP 5.53, HBA 2, HBD 1, PSA 37.91, QED 0.54
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4cccs4)ccc3o2)cc1)c1cccs1
InChIKey: UDSIPCNTWHMWSU-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 517.64, ALogP 5.22, HBA 8, HBD 2, PSA 118.37, QED 0.31
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4cccs4)ccc3o2)cc1)c1cccs1
InChIKey: UDSIPCNTWHMWSU-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 517.64, ALogP 5.22, HBA 8, HBD 2, PSA 118.37, QED 0.31
Compound (SMILES): O=C(Cc1cccc(I)c1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: JSLHOUUNORIRKI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 10 mins using biotinylated NAD+ and activated DNA by colorimetric assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 610.43, ALogP 3.78, HBA 4, HBD 1, PSA 86.37, QED 0.35
Compound (SMILES): O=C(COc1ccc(I)cc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: ZEDSVQCWRIGXII-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 10 mins using biotinylated NAD+ and activated DNA by colorimetric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 626.43, ALogP 3.62, HBA 5, HBD 1, PSA 95.6, QED 0.33
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(S(=O)(=O)c2ccc(I)cc2)CC1
InChIKey: STHUDQAINQHKPE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 10 mins using biotinylated NAD+ and activated DNA by colorimetric assay
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 632.46, ALogP 3.4, HBA 5, HBD 1, PSA 103.44, QED 0.34
Compound (SMILES): Oc1ccc(-c2cc3ccccc3o2)c2cccnc12
InChIKey: CRLIXXNKXQZKMN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D using 3H-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.28, ALogP 4.35, HBA 3, HBD 1, PSA 46.26, QED 0.55
Compound (SMILES): Oc1ccc(-c2cc3cccc(O)c3o2)c2cccnc12
InChIKey: XDDANCPGMCWEBK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D using 3H-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.28, ALogP 4.06, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): Oc1ccc2cc(-c3ccc(O)c4ncccc34)oc2c1
InChIKey: ZGBUNVZCWNGWGO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D using 3H-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.28, ALogP 4.06, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): Oc1ccc2oc(-c3ccc(O)c4ncccc34)cc2c1
InChIKey: KMKCENJRAJLIDT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D using 3H-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 277.28, ALogP 4.06, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): Oc1cc(O)c2cc(-c3ccc(O)c4ncccc34)oc2c1
InChIKey: JZVBDCRISWDLNE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D using 3H-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 293.28, ALogP 3.76, HBA 5, HBD 3, PSA 86.72, QED 0.5
Compound (SMILES): Cc1c(-c2ccc(O)c3ncccc23)oc2ccc(O)cc12
InChIKey: IMNTVUUWCDEKTE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D using 3H-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 291.31, ALogP 4.37, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): Oc1ccc(-c2cc3cc(I)cc(I)c3o2)c2cccnc12
InChIKey: PDJHSJJCGZVYGQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D using 3H-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 513.07, ALogP 5.56, HBA 3, HBD 1, PSA 46.26, QED 0.34
Compound (SMILES): Oc1ccc2cc(-c3ccc4cccc(O)c4n3)oc2c1
InChIKey: ORGSOAXTXRBJKL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D using 3H-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 8860 nM (pChEMBL 5.050000190734863)
Descriptors: MW 277.28, ALogP 4.06, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): Oc1cc(O)c2cc(-c3ccc4cccc(O)c4n3)oc2c1
InChIKey: SCPPIEOAZANCCO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D using 3H-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 293.28, ALogP 3.76, HBA 5, HBD 3, PSA 86.72, QED 0.5
Compound (SMILES): Oc1c(Cl)cc(-c2cc3ccccc3o2)c2cccnc12
InChIKey: DUZLZVGSEUWPLI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D using 3H-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 295.73, ALogP 5.01, HBA 3, HBD 1, PSA 46.26, QED 0.54
Compound (SMILES): Oc1c(Cl)cc(-c2cc3cccc(O)c3o2)c2cccnc12
InChIKey: VLMNAUSADIVTQT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D using 3H-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 311.72, ALogP 4.71, HBA 4, HBD 2, PSA 66.49, QED 0.53
Compound (SMILES): Oc1ccc2cc(-c3cc(Cl)c(O)c4ncccc34)oc2c1
InChIKey: HMWXOZDGBHHCKY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D using 3H-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 311.72, ALogP 4.71, HBA 4, HBD 2, PSA 66.49, QED 0.53
Compound (SMILES): Oc1ccc2oc(-c3cc(Cl)c(O)c4ncccc34)cc2c1
InChIKey: JGXYRMHZQJZSQI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D using 3H-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 311.72, ALogP 4.71, HBA 4, HBD 2, PSA 66.49, QED 0.53
Compound (SMILES): Cc1c(-c2cc(Cl)c(O)c3ncccc23)oc2ccc(O)cc12
InChIKey: OXESIVYQPBCCEC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D using 3H-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 325.75, ALogP 5.02, HBA 4, HBD 2, PSA 66.49, QED 0.52
Compound (SMILES): Oc1ccc2cc(-c3cc(I)c(O)c4ncccc34)oc2c1
InChIKey: JZYWKPIRHMXZAH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D using 3H-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 403.18, ALogP 4.66, HBA 4, HBD 2, PSA 66.49, QED 0.45
Compound (SMILES): Oc1ccc2oc(-c3cc(I)c(O)c4ncccc34)cc2c1
InChIKey: GMKKSNLKPITLIM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D using 3H-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 403.18, ALogP 4.66, HBA 4, HBD 2, PSA 66.49, QED 0.45
Compound (SMILES): Oc1cc(O)c2cc(-c3cc(I)c(O)c4ncccc34)oc2c1
InChIKey: DSAFDYWSTXNLSD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D using 3H-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 419.17, ALogP 4.37, HBA 5, HBD 3, PSA 86.72, QED 0.4
Compound (SMILES): CCc1cc2c(cc1N1CCN(C(=O)C3CNC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: GBJNUPOWBNJYCW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 481.6, ALogP 3.34, HBA 5, HBD 2, PSA 92.23, QED 0.6
Compound (SMILES): CCc1cc2c(cc1N1CCN(C(=O)C3COCCN3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: BKLAPVHNQGHLHN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 511.63, ALogP 3.11, HBA 6, HBD 2, PSA 101.46, QED 0.56
Compound (SMILES): CCc1cc2c(cc1C1=CCN(C(=O)C3COCCN3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: OJOFLNWBJDEXCW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 508.62, ALogP 4.08, HBA 5, HBD 2, PSA 98.22, QED 0.56
Compound (SMILES): CCc1cc2c(cc1C1=CCN(C(=O)C3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: BTNPTMBSLGUHRO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 507.63, ALogP 5.51, HBA 4, HBD 1, PSA 86.19, QED 0.51
Compound (SMILES): CCc1cc2c(cc1C1=CCN(C(=O)C3CNC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: DRYQDXJJROOXLF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 478.6, ALogP 4.31, HBA 4, HBD 2, PSA 88.99, QED 0.59
Compound (SMILES): CCc1cc2c(cc1N1CCN(C[C@@H]3CCC(=O)N3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: GNGBCAZSRNPMBM-FQEVSTJZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 495.63, ALogP 3.87, HBA 5, HBD 2, PSA 92.23, QED 0.57
Compound (SMILES): CCc1cc2c(cc1N1CCN(CC3(CO)COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: FVGFJNXNLQVYGP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 498.63, ALogP 3.6, HBA 6, HBD 2, PSA 92.59, QED 0.56
Compound (SMILES): CCc1cc2c(cc1N1CC3CC1CN3CC1CCOCC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: UZZMGBBNMSVFRB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 508.67, ALogP 5.16, HBA 5, HBD 1, PSA 72.36, QED 0.53
Compound (SMILES): CCc1cc2c(cc1N1CCN(CC3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: LKZZDKYQMWNMNW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 496.66, ALogP 5.02, HBA 5, HBD 1, PSA 72.36, QED 0.55
Compound (SMILES): CCc1cc2c(cc1C1=CCN(CC3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: HVVDUMVMNROVAL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 493.65, ALogP 5.99, HBA 4, HBD 1, PSA 69.12, QED 0.48
Compound (SMILES): CC1(C)c2cc(N3CCN(C(=O)C4CNC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: FWPYYQBSUNLEFN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 453.55, ALogP 2.78, HBA 5, HBD 2, PSA 92.23, QED 0.62
Compound (SMILES): CC1(C)c2cc(C3CCN(C(=O)C4COCCN4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: UNHLFZVXFYXPAG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 482.58, ALogP 3.6, HBA 5, HBD 2, PSA 98.22, QED 0.58
Compound (SMILES): CC1(C)c2cc(C3CCN(CC4CCOCC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: VWCZORWQNKCYGE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 467.61, ALogP 5.52, HBA 4, HBD 1, PSA 69.12, QED 0.55
Compound (SMILES): CC1(C)c2cc(C3CCN(CC4(O)CCOCC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: GQCZYWQBXDXVLF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 483.61, ALogP 4.63, HBA 5, HBD 2, PSA 89.35, QED 0.57
Compound (SMILES): CC1(C)c2cc(C3CCN(CC4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: ZPWFAWSWHOHCFN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 439.56, ALogP 4.74, HBA 4, HBD 1, PSA 69.12, QED 0.64
Compound (SMILES): CC1(C)c2cc(C3CCN(CC4CCOC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: SPZYZTLEYCXLDJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 453.59, ALogP 5.13, HBA 4, HBD 1, PSA 69.12, QED 0.6
Compound (SMILES): CCc1cc2c(cc1N1CCC(N(C)C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: RELKPWKEMLCROD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 482.63, ALogP 4.77, HBA 5, HBD 1, PSA 72.36, QED 0.58
Compound (SMILES): CC1(C)c2cc(-c3cnn(C4CCOCC4)c3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: YIQFMTRHDBXTIJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 436.52, ALogP 5.12, HBA 5, HBD 1, PSA 83.7, QED 0.47
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C3CCOCC3)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: ZOUKGWPEJXISGG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 464.57, ALogP 5.69, HBA 5, HBD 1, PSA 83.7, QED 0.42
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C3CCOC3)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: QKWXPGOBOZHLPC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 450.54, ALogP 5.3, HBA 5, HBD 1, PSA 83.7, QED 0.46
Compound (SMILES): CC1(C)c2cc(-c3cnn(C4CCNCC4)c3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: BWXUHSWGQAZJOZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 435.53, ALogP 4.7, HBA 5, HBD 2, PSA 86.5, QED 0.48
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C3CCNCC3)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: AGEWKUQZNAGGEC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 463.59, ALogP 5.26, HBA 5, HBD 2, PSA 86.5, QED 0.43
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CC(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: IDGNCVHQDDOPND-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 465.56, ALogP 4.42, HBA 5, HBD 1, PSA 94.78, QED 0.48
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CC(N)=O)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: LQSOZSVWYPVOHQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 437.5, ALogP 3.82, HBA 5, HBD 2, PSA 117.56, QED 0.5
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CC(O)CO)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: IZKFXBCGNLJIFJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 454.53, ALogP 3.69, HBA 6, HBD 3, PSA 114.93, QED 0.43
Compound (SMILES): CCc1ccc(C(C)(C)c2cc3ccc(C#N)cc3[nH]2)cc1-c1cnn(C2CCN(C(C)=O)CC2)c1
InChIKey: JCOXNPUCWAMVSR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.63, ALogP 5.97, HBA 4, HBD 1, PSA 77.71, QED 0.38
Compound (SMILES): CCc1ccc(C(C)(C)c2cc3ccc(C#N)cc3[nH]2)cc1C1=CCN(C(C)=O)CC1
InChIKey: YJBGLSRFDQAHLI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.55, ALogP 5.56, HBA 2, HBD 1, PSA 59.89, QED 0.61
Compound (SMILES): CCc1ccc(C(C)(C)c2cc3ccc(C#N)cc3[nH]2)cc1N1CCC(N2CCOCC2)CC1
InChIKey: CQRWGNZTPRGIEP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.63, ALogP 5.23, HBA 4, HBD 1, PSA 55.29, QED 0.57
Compound (SMILES): CCc1ccc(C(C)(C)c2cc3ccc(C#N)cc3[nH]2)cc1-c1cnn(CC(=O)N(C)C)c1
InChIKey: PARJFNHCDYKVBO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.56, ALogP 4.88, HBA 4, HBD 1, PSA 77.71, QED 0.47
Compound (SMILES): CCc1ccc(C(C)(C)c2[nH]c3cc(C#N)ccc3c2C(=O)OC(C)(C)C)cc1-c1cnn(CC(=O)N(C)C)c1
InChIKey: LAQBNVYCKIYCNP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.68, ALogP 5.83, HBA 6, HBD 1, PSA 104.01, QED 0.3
Compound (SMILES): CCc1ccc(C(C)(C)c2[nH]c3cc(C#N)ccc3c2C(=O)O)cc1-c1cnn(CC(=O)N(C)C)c1
InChIKey: ROVHFKPWIBZEQR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.57, ALogP 4.58, HBA 5, HBD 2, PSA 115.01, QED 0.4