lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: RKBYYWVZFBATHQ-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): N#Cc1cnc2cc(OC[C@@H](O)CO)c(NC(=O)C3CSSC3)cc2c1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: CRSYKTDYLTZPGM-QFIPXVFZSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Kinase assay: KINOMEscan is based on a competition binding assay that quantitatively measures the ability of a compound to compete with an immobilized, active-site directed ligand. The assay is performed by combining three components: DNA-tagged kinase; immobilized ligand; and a test compound. The ability of the test compound to compete with the immobilized ligand is measured via quantitative PCR of the DNA tag.For most assays, kinase-tagged T7 phage strains were prepared in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 phage and incubated with shaking at 32° C. until lysis. The lysates were centrifuged and filtered to remove cell debris. The remaining kinases were produced in HEK-293 cells and subsequently tagged with DNA for qPCR detection. Streptavidin-coated magnetic beads were treated with biotinylated small molecule ligands for 30 minutes at room temperature to generate affinity resins for kinase assays. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce nonspecific binding. Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). All reactions were performed in polystyrene 96-well plates in a final volume of 0.135 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1×PBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1×PBS, 0.05% Tween 20, 0.5 M non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 641.15, ALogP 5.9, HBA 10, HBD 4, PSA 136.73, QED 0.15
Compound (SMILES): Cc1cc(NCC(CC(=O)O)c2n[nH]c(=S)n2-c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: CVAPWQUGPIGKOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 496.01, ALogP 3.52, HBA 7, HBD 4, PSA 143.1, QED 0.35
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@@H](O)CN4CCN(C)CC4)c(C)c3)oc2c1
InChIKey: UDPXIEUTIPNLKC-FQEVSTJZSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to recombinant CBP (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 482.58, ALogP 3.08, HBA 8, HBD 1, PSA 84.61, QED 0.52
Compound (SMILES): CC(C)CC(=O)N1CCc2nc(-c3ccc(Br)cc3)nc(N(C)Cc3ccccc3)c2C1
InChIKey: HVYWAAXJQNGKRV-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Selectivity interaction (PDE panel (enzymatic assay)) EUB0000744a PDE7A
Measurement: Ki > 25310 nM (pChEMBL 4.5970001220703125)
Descriptors: MW 493.45, ALogP 5.47, HBA 4, HBD 0, PSA 49.33, QED 0.46
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOC[C@@H]2C)nc2sc(-c3cc[nH]n3)nc12
InChIKey: ZJXHODMMACVLQQ-NEPJUHHUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 401.5, ALogP 1.93, HBA 9, HBD 1, PSA 92.29, QED 0.71
Compound (SMILES): Cc1cc(C)n(C(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3Cl)C2)n1
InChIKey: PHEMBPYKKQICGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human CA12 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 424.91, ALogP 2.11, HBA 6, HBD 1, PSA 115.36, QED 0.81
Compound (SMILES): CCOCCn1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)ccc1=O
InChIKey: KMESAVNRPDKZCQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: GPCRScan assay: inhibition of Sigma 1
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 498.47, ALogP 3.8, HBA 8, HBD 1, PSA 103.93, QED 0.37
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)c2ccccc2)cc1Cl
InChIKey: RFMRCPYSBXEKPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 464.95, ALogP 2.75, HBA 5, HBD 2, PSA 123.4, QED 0.58
Compound (SMILES): Cl.N=C(N)c1ccc(C2Cc3ccccc3B(O)O2)cc1OCc1cccc(Cl)c1
InChIKey: DJRBTAGYIUUURP-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins using 1 x 10'10M enzyme by FLINT assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 406.68
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: RKBYYWVZFBATHQ-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human ALK3 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): N#Cc1cnc2cc(OC[C@@H](O)CO)c(NC(=O)C3CSSC3)cc2c1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: CRSYKTDYLTZPGM-QFIPXVFZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of probe binding to HER2 (unknown origin) using rabbit reticulate lysate system after 1 hr by luminescence assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 641.15, ALogP 5.9, HBA 10, HBD 4, PSA 136.73, QED 0.15
Compound (SMILES): Cc1cc(NCC(CC(=O)O)c2n[nH]c(=S)n2-c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: CVAPWQUGPIGKOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human CA4 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 496.01, ALogP 3.52, HBA 7, HBD 4, PSA 143.1, QED 0.35
Compound (SMILES): CC(C)CC(=O)N1CCc2nc(-c3ccc(Br)cc3)nc(N(C)Cc3ccccc3)c2C1
InChIKey: HVYWAAXJQNGKRV-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Selectivity interaction (PDE panel (enzymatic assay)) EUB0000744a PDE8A
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 493.45, ALogP 5.47, HBA 4, HBD 0, PSA 49.33, QED 0.46
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOC[C@@H]2C)nc2sc(-c3cc[nH]n3)nc12
InChIKey: ZJXHODMMACVLQQ-NEPJUHHUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of mTOR in rat primary cortical neuron assessed as reduction in PS6 phosphorylation incubated for 4 hrs by Western blot analysis (Rvb = 19 nM)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 401.5, ALogP 1.93, HBA 9, HBD 1, PSA 92.29, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)c2ccccc2)cc1Cl
InChIKey: RFMRCPYSBXEKPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 464.95, ALogP 2.75, HBA 5, HBD 2, PSA 123.4, QED 0.58
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: RKBYYWVZFBATHQ-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of human ALK4 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 1336 nM (pChEMBL 5.869999885559082)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): N#Cc1cnc2cc(OC[C@@H](O)CO)c(NC(=O)C3CSSC3)cc2c1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: CRSYKTDYLTZPGM-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human partial length EGFR L858R mutant (R669 to V1011 residues) expressed in bacterial expression system under full equilibrating condition by scanKINETIC assay
Measurement: Kd = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 641.15, ALogP 5.9, HBA 10, HBD 4, PSA 136.73, QED 0.15
Compound (SMILES): Cc1cc(NCC(CC(=O)O)c2n[nH]c(=S)n2-c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: CVAPWQUGPIGKOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B expressed in Escherichia coli Rosetta 2 (DE3) assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 496.01, ALogP 3.52, HBA 7, HBD 4, PSA 143.1, QED 0.35
Compound (SMILES): CC(C)CC(=O)N1CCc2nc(-c3ccc(Br)cc3)nc(N(C)Cc3ccccc3)c2C1
InChIKey: HVYWAAXJQNGKRV-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Selectivity interaction (PDE panel (enzymatic assay)) EUB0000744a PDE9A
Measurement: Ki > 54550 nM (pChEMBL 4.263000011444092)
Descriptors: MW 493.45, ALogP 5.47, HBA 4, HBD 0, PSA 49.33, QED 0.46
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOC[C@@H]2C)nc2sc(-c3cc[nH]n3)nc12
InChIKey: ZJXHODMMACVLQQ-NEPJUHHUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of mTOR S2215F mutant in rat primary cortical neuron assessed as reduction in PS6 phosphorylation incubated for 4 hrs by Western blot analysis (Rvb = 19 nM)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 401.5, ALogP 1.93, HBA 9, HBD 1, PSA 92.29, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)c2ccccc2)cc1Cl
InChIKey: RFMRCPYSBXEKPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 464.95, ALogP 2.75, HBA 5, HBD 2, PSA 123.4, QED 0.58
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: RKBYYWVZFBATHQ-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of human ALK6 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): N#Cc1cnc2cc(OC[C@@H](O)CO)c(NC(=O)C3CSSC3)cc2c1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: CRSYKTDYLTZPGM-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human partial length EGFR L858R mutant (R669 to V1011 residues) expressed in bacterial expression system under equilibrate/3-fold dilution/eqiulibrate condition by scanKINETIC assay
Measurement: Kd = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 641.15, ALogP 5.9, HBA 10, HBD 4, PSA 136.73, QED 0.15
Compound (SMILES): Cc1cc(NCC(CC(=O)O)c2n[nH]c(=S)n2-c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: CVAPWQUGPIGKOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human CA6 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 496.01, ALogP 3.52, HBA 7, HBD 4, PSA 143.1, QED 0.35
Compound (SMILES): CC(C)CC(=O)N1CCc2nc(-c3ccc(Br)cc3)nc(N(C)Cc3ccccc3)c2C1
InChIKey: HVYWAAXJQNGKRV-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000744a TMEM97
Measurement: Ki = 707.78 nM (pChEMBL 6.150000095367432)
Descriptors: MW 493.45, ALogP 5.47, HBA 4, HBD 0, PSA 49.33, QED 0.46
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOC[C@@H]2C)nc2sc(-c3cc[nH]n3)nc12
InChIKey: ZJXHODMMACVLQQ-NEPJUHHUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of mTOR S2215Y mutant in rat primary cortical neuron assessed as reduction in PS6 phosphorylation incubated for 4 hrs by Western blot analysis (Rvb = 19 nM)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 401.5, ALogP 1.93, HBA 9, HBD 1, PSA 92.29, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)c2ccccc2)cc1Cl
InChIKey: RFMRCPYSBXEKPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.95, ALogP 2.75, HBA 5, HBD 2, PSA 123.4, QED 0.58
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: RKBYYWVZFBATHQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin)
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): N#Cc1cnc2cc(OC[C@@H](O)CO)c(NC(=O)C3CSSC3)cc2c1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: CRSYKTDYLTZPGM-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human partial length EGFR L858R mutant (R669 to V1011 residues) expressed in bacterial expression system under partial equilibration condition by scanKINETIC assay
Measurement: Kd = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 641.15, ALogP 5.9, HBA 10, HBD 4, PSA 136.73, QED 0.15
Compound (SMILES): Cc1cc(NCC(CC(=O)O)c2n[nH]c(=S)n2-c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: CVAPWQUGPIGKOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human CA7 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 496.01, ALogP 3.52, HBA 7, HBD 4, PSA 143.1, QED 0.35
Compound (SMILES): CC(C)CC(=O)N1CCc2nc(-c3ccc(Br)cc3)nc(N(C)Cc3ccccc3)c2C1
InChIKey: HVYWAAXJQNGKRV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Biochemical assay (PDE10A)
Measurement: Ki = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 493.45, ALogP 5.47, HBA 4, HBD 0, PSA 49.33, QED 0.46
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOC[C@@H]2C)nc2sc(-c3cc[nH]n3)nc12
InChIKey: ZJXHODMMACVLQQ-NEPJUHHUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of mTOR L1460P mutant in rat primary cortical neuron assessed as reduction in PS6 phosphorylation incubated for 4 hrs by Western blot analysis (Rvb = 19 nM)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 401.5, ALogP 1.93, HBA 9, HBD 1, PSA 92.29, QED 0.71
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to human GLP-1R assessed as dissociation constant (KD) by SPR analysis
Measurement: Kd = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)c2ccccc2)cc1Cl
InChIKey: RFMRCPYSBXEKPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 464.95, ALogP 2.75, HBA 5, HBD 2, PSA 123.4, QED 0.58
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: RKBYYWVZFBATHQ-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK (unknown origin)
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): N#Cc1cnc2cc(OC[C@@H](O)CO)c(NC(=O)C3CSSC3)cc2c1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: CRSYKTDYLTZPGM-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human partial length EGFR L858R mutant (R669 to V1011 residues) expressed in bacterial expression system under predilution/full equilibration condition by scanKINETIC assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 641.15, ALogP 5.9, HBA 10, HBD 4, PSA 136.73, QED 0.15
Compound (SMILES): Cc1cc(NCC(CC(=O)O)c2n[nH]c(=S)n2-c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: CVAPWQUGPIGKOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human CA9 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 496.01, ALogP 3.52, HBA 7, HBD 4, PSA 143.1, QED 0.35
Compound (SMILES): CC(C)CC(=O)N1CCc2nc(-c3ccc(Br)cc3)nc(N(C)Cc3ccccc3)c2C1
InChIKey: HVYWAAXJQNGKRV-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Biochemical assay (PDE6A)
Measurement: Ki = 22180 nM (pChEMBL 4.650000095367432)
Descriptors: MW 493.45, ALogP 5.47, HBA 4, HBD 0, PSA 49.33, QED 0.46
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOC[C@@H]2C)nc2sc(-c3cc[nH]n3)nc12
InChIKey: ZJXHODMMACVLQQ-NEPJUHHUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of mTOR C1483Y mutant in rat primary cortical neuron assessed as reduction in PS6 phosphorylation incubated for 4 hrs by Western blot analysis (Rvb = 19 nM)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 401.5, ALogP 1.93, HBA 9, HBD 1, PSA 92.29, QED 0.71
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)c2ccccc2)cc1Cl
InChIKey: RFMRCPYSBXEKPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 464.95, ALogP 2.75, HBA 5, HBD 2, PSA 123.4, QED 0.58
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: RKBYYWVZFBATHQ-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): N#Cc1cnc2cc(OC[C@@H](O)CO)c(NC(=O)C3CSSC3)cc2c1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: CRSYKTDYLTZPGM-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of probe binding to EGFR L858R mutant (unknown origin) using rabbit reticulate lysate system after 1 hr by luminescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 641.15, ALogP 5.9, HBA 10, HBD 4, PSA 136.73, QED 0.15
Compound (SMILES): Cc1cc(NCC(CC(=O)O)c2n[nH]c(=S)n2-c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: CVAPWQUGPIGKOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human CA12 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 496.01, ALogP 3.52, HBA 7, HBD 4, PSA 143.1, QED 0.35
Compound (SMILES): CC(C)CC(=O)N1CCc2nc(-c3ccc(Br)cc3)nc(N(C)Cc3ccccc3)c2C1
InChIKey: HVYWAAXJQNGKRV-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Biochemical assay (PDE1A)
Measurement: Ki > 58330 nM (pChEMBL 4.234000205993652)
Descriptors: MW 493.45, ALogP 5.47, HBA 4, HBD 0, PSA 49.33, QED 0.46
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOC[C@@H]2C)nc2sc(-c3cc[nH]n3)nc12
InChIKey: ZJXHODMMACVLQQ-NEPJUHHUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of mTOR L2427P mutant in rat primary cortical neuron assessed as reduction in PS6 phosphorylation incubated for 4 hrs by Western blot analysis (Rvb = 19 nM)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 401.5, ALogP 1.93, HBA 9, HBD 1, PSA 92.29, QED 0.71
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)c2ccccc2)cc1Cl
InChIKey: RFMRCPYSBXEKPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 464.95, ALogP 2.75, HBA 5, HBD 2, PSA 123.4, QED 0.58
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: RKBYYWVZFBATHQ-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: Inhibition of MINK (unknown origin)
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): N#Cc1cnc2cc(OC[C@@H](O)CO)c(NC(=O)C3CSSC3)cc2c1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: CRSYKTDYLTZPGM-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of probe binding to wild type EGFR (unknown origin) using rabbit reticulate lysate system after 1 hr by luminescence assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 641.15, ALogP 5.9, HBA 10, HBD 4, PSA 136.73, QED 0.15
Compound (SMILES): Cc1cc(NCC(CC(=O)O)c2n[nH]c(=S)n2-c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: CVAPWQUGPIGKOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human CA13 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 496.01, ALogP 3.52, HBA 7, HBD 4, PSA 143.1, QED 0.35
Compound (SMILES): CC(C)CC(=O)N1CCc2nc(-c3ccc(Br)cc3)nc(N(C)Cc3ccccc3)c2C1
InChIKey: HVYWAAXJQNGKRV-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Biochemical assay (PDE2A)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 493.45, ALogP 5.47, HBA 4, HBD 0, PSA 49.33, QED 0.46
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOC[C@@H]2C)nc2sc(-c3cc[nH]n3)nc12
InChIKey: ZJXHODMMACVLQQ-NEPJUHHUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42346
Assay: Inhibition of mTOR E2419K mutant in rat primary cortical neuron assessed as reduction in PS6 phosphorylation incubated for 4 hrs by Western blot analysis (Rvb = 19 nM)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 401.5, ALogP 1.93, HBA 9, HBD 1, PSA 92.29, QED 0.71
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin1 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 50.81 nM (pChEMBL 7.289999961853027)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)c2ccccc2)cc1Cl
InChIKey: RFMRCPYSBXEKPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 464.95, ALogP 2.75, HBA 5, HBD 2, PSA 123.4, QED 0.58
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: RKBYYWVZFBATHQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase NLK (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBE8
Assay: Inhibition of NLK (unknown origin)
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): CC(C)CC(=O)N1CCc2nc(-c3ccc(Br)cc3)nc(N(C)Cc3ccccc3)c2C1
InChIKey: HVYWAAXJQNGKRV-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Biochemical assay (PDE3A)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 493.45, ALogP 5.47, HBA 4, HBD 0, PSA 49.33, QED 0.46
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOC[C@@H]2C)nc2sc(-c3cc[nH]n3)nc12
InChIKey: ZJXHODMMACVLQQ-NEPJUHHUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in TSC1 knockout mouse MEF cells assessed as reduction in phosphorylated S6 level at serine 240/244 residues incubated for 2 hrs by Hoechst/Alexa Fluor 647 staining based analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 401.5, ALogP 1.93, HBA 9, HBD 1, PSA 92.29, QED 0.71
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells coexpressing CRE LUC incubated for 5 hrs by luciferase based microplate reader analysis
Measurement: EC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)c2ccccc2)cc1Cl
InChIKey: RFMRCPYSBXEKPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalian cell expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 464.95, ALogP 2.75, HBA 5, HBD 2, PSA 123.4, QED 0.58
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: RKBYYWVZFBATHQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin)
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): CC(C)CC(=O)N1CCc2nc(-c3ccc(Br)cc3)nc(N(C)Cc3ccccc3)c2C1
InChIKey: HVYWAAXJQNGKRV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Biochemical assay (PDE4A)
Measurement: Ki = 9830 nM (pChEMBL 5.010000228881836)
Descriptors: MW 493.45, ALogP 5.47, HBA 4, HBD 0, PSA 49.33, QED 0.46
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOC[C@@H]2C)nc2sc(-c3cc[nH]n3)nc12
InChIKey: ZJXHODMMACVLQQ-NEPJUHHUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 401.5, ALogP 1.93, HBA 9, HBD 1, PSA 92.29, QED 0.71
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole-cell patch clamp technique
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)c2ccccc2)cc1Cl
InChIKey: RFMRCPYSBXEKPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 464.95, ALogP 2.75, HBA 5, HBD 2, PSA 123.4, QED 0.58
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: RKBYYWVZFBATHQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of ZAK (unknown origin)
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): CC(C)CC(=O)N1CCc2nc(-c3ccc(Br)cc3)nc(N(C)Cc3ccccc3)c2C1
InChIKey: HVYWAAXJQNGKRV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Biochemical assay (PDE5A)
Measurement: Ki = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 493.45, ALogP 5.47, HBA 4, HBD 0, PSA 49.33, QED 0.46
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)c2ccccc2)cc1Cl
InChIKey: RFMRCPYSBXEKPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 464.95, ALogP 2.75, HBA 5, HBD 2, PSA 123.4, QED 0.58
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: RKBYYWVZFBATHQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of recombinant human CB1 incubated for 60 mins by scintillation counting method
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): CC(C)CC(=O)N1CCc2nc(-c3ccc(Br)cc3)nc(N(C)Cc3ccccc3)c2C1
InChIKey: HVYWAAXJQNGKRV-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Biochemical assay (PDE7A)
Measurement: Ki > 25310 nM (pChEMBL 4.5970001220703125)
Descriptors: MW 493.45, ALogP 5.47, HBA 4, HBD 0, PSA 49.33, QED 0.46
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)c2ccccc2)cc1Cl
InChIKey: RFMRCPYSBXEKPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 464.95, ALogP 2.75, HBA 5, HBD 2, PSA 123.4, QED 0.58
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: RKBYYWVZFBATHQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of recombinant human adrenergic alpha2A receptor incubated for 60 mins by scintillation counting method
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): CC(C)CC(=O)N1CCc2nc(-c3ccc(Br)cc3)nc(N(C)Cc3ccccc3)c2C1
InChIKey: HVYWAAXJQNGKRV-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Biochemical assay (PDE8A)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 493.45, ALogP 5.47, HBA 4, HBD 0, PSA 49.33, QED 0.46
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes incubated for 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: RKBYYWVZFBATHQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells after 5 mins by IonWorks barracuda patch clamp method
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): CC(C)CC(=O)N1CCc2nc(-c3ccc(Br)cc3)nc(N(C)Cc3ccccc3)c2C1
InChIKey: HVYWAAXJQNGKRV-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Biochemical assay (PDE9A)
Measurement: Ki > 54550 nM (pChEMBL 4.263000011444092)
Descriptors: MW 493.45, ALogP 5.47, HBA 4, HBD 0, PSA 49.33, QED 0.46
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: RKBYYWVZFBATHQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 20 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): CC(C)CC(=O)N1CCc2nc(-c3ccc(Br)cc3)nc(N(C)Cc3ccccc3)c2C1
InChIKey: HVYWAAXJQNGKRV-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Biochemical assay (PDE11A)
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 493.45, ALogP 5.47, HBA 4, HBD 0, PSA 49.33, QED 0.46
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes incubated for 45 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: RKBYYWVZFBATHQ-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate incubated for 20 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): CC(C)CC(=O)N1CCc2nc(-c3ccc(Br)cc3)nc(N(C)Cc3ccccc3)c2C1
InChIKey: HVYWAAXJQNGKRV-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 707.78 nM (pChEMBL 6.150000095367432)
Descriptors: MW 493.45, ALogP 5.47, HBA 4, HBD 0, PSA 49.33, QED 0.46
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes incubated for 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: RKBYYWVZFBATHQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate incubated for 20 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): CC(C)CC(=O)N1CCc2nc(-c3ccc(Br)cc3)nc(N(C)Cc3ccccc3)c2C1
InChIKey: HVYWAAXJQNGKRV-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 493.45, ALogP 5.47, HBA 4, HBD 0, PSA 49.33, QED 0.46
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate incubated for 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: RKBYYWVZFBATHQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate incubated for 20 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): CC(C)CC(=O)N1CCc2nc(-c3ccc(Br)cc3)nc(N(C)Cc3ccccc3)c2C1
InChIKey: HVYWAAXJQNGKRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: GPCRScan assay: inhibition of 5-HT7A
Measurement: Ki = 577.7 nM (pChEMBL 6.239999771118164)
Descriptors: MW 493.45, ALogP 5.47, HBA 4, HBD 0, PSA 49.33, QED 0.46
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]GLP-1 from human GLP-1R (7 to 36 residues) expressed in HEK293 or CHO cell membranes after 120 mins by radioligand binding assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: RKBYYWVZFBATHQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate incubated for 20 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): CC(C)CC(=O)N1CCc2nc(-c3ccc(Br)cc3)nc(N(C)Cc3ccccc3)c2C1
InChIKey: HVYWAAXJQNGKRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: GPCRScan assay: inhibition of 5-HT7A
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 493.45, ALogP 5.47, HBA 4, HBD 0, PSA 49.33, QED 0.46
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: RKBYYWVZFBATHQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 20 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: RKBYYWVZFBATHQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 5 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as change in intracellular calcium level by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: RKBYYWVZFBATHQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Partial agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells co-expressing Smbit-beta-arrestin 1/2 and GLP-1R-LgBit assessed as beta-arrestin-1 recruitment measured after 5 mins by bioluminescence based NanoBiT assay
Measurement: EC50 = 2043 nM (pChEMBL 5.690000057220459)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: RKBYYWVZFBATHQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 2427 nM (pChEMBL 5.619999885559082)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Partial agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells co-expressing Smbit-beta-arrestin 1/2 and GLP-1R-LgBit assessed as beta-arrestin-2 recruitment measured after 5 mins by bioluminescence based NanoBiT assay
Measurement: EC50 = 1614 nM (pChEMBL 5.789999961853027)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31