lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CC(CCNCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: IGIZYVFIPJBSBU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in HEK293T cells assessed as GalphaoA activation preincubated for 5 mins with coelenterazine followed by compound addition and measured after 10 mins by BRET assay
Measurement: EC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 521.54, ALogP 6.39, HBA 4, HBD 1, PSA 42.3, QED 0.3
Compound (SMILES): O=C(CCCSC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc2ccccc12)NO
InChIKey: ZPFRKIBHYHVPPO-QFIPXVFZSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human C-terminal His-tagged HDAC9 (604 to 1066 residues) expressed in baculovirus infected Sf9 insect cells using Boc-Lys(acetyl)-AMC as fluorogenic substrate measured after 1 hr by flourescence plate reader method
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 481.57, ALogP 4.09, HBA 6, HBD 4, PSA 116.76, QED 0.19
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Cl)cc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: DSZLKOXKYRREEO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA F589L mutant (unknown origin) by radiometric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 575.07, ALogP 6.42, HBA 8, HBD 4, PSA 135.09, QED 0.22
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1C(F)F
InChIKey: NGBWQVJCOYTGOR-FQEVSTJZSA-N
Target: cGMP-dependent protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13237
Assay: Inhibition of PKG2 (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 384.42, ALogP 5.77, HBA 3, HBD 1, PSA 48.14, QED 0.59
Compound (SMILES): CCCCn1c(=O)c2nc(C34CCC(C(=O)NCCOCCOCCOCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: SMLYNLQHAYCBJP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell membrane assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 min followed by forskolin stimulation and further incubated for 30 mins in presence of NECA by alphascreen LANCE assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 803.91, ALogP 3.23, HBA 13, HBD 3, PSA 241.47, QED 0.04
Compound (SMILES): COC(=O)c1cccc2cc(CN3Cc4ccncc4C3=O)oc12
InChIKey: WYBOMSCGLGXURH-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of fluorescein-labelled probe from human cytoplasmic domain of STING G230A/R293Q double mutant (155 to 341 residues) by time-resolved FRET-based competition binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.32, ALogP 2.77, HBA 5, HBD 0, PSA 72.64, QED 0.69
Compound (SMILES): Cc1cnc2c(-c3ccc(C(=O)N(c4ncccc4C)[C@@H]4CCCNC4)cc3F)cnn2c1
InChIKey: YTRBUPKEYPDQGD-LJQANCHMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in cells by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.51, ALogP 3.95, HBA 6, HBD 1, PSA 75.42, QED 0.52
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(OCCCN3CCCC3)ccc1C2
InChIKey: BDUVGZUKNGPFEZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human recombinant dopamine D2S receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 1246 nM (pChEMBL 5.900000095367432)
Descriptors: MW 386.5, ALogP 4.16, HBA 5, HBD 1, PSA 64.27, QED 0.5
Compound (SMILES): Cc1nc(NCc2ncccc2F)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: MGEGGAFJSKMJJD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of DYRK3 (unknown origin) by TR FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 349.37, ALogP 3.06, HBA 6, HBD 3, PSA 105.4, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C.Cl
InChIKey: JPBMDMNORXKGHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: PDSP Secondary Binding target: HTR1E - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 980.62 nM (pChEMBL 6.010000228881836)
Descriptors: MW 486.57, ALogP 5.22, HBA 7, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): CCC(=O)N(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2cc(C)c(O)c(C)c2)CC1
InChIKey: DGLIXDWRFHOIHI-XUTHUYCTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-WIN35428 from human DAT expressed in HEK cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 873.85, ALogP 5.56, HBA 7, HBD 4, PSA 165.38, QED 0.14
Compound (SMILES): COC(=O)c1cccc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: SPSDMYXFAZBFQK-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of fluorescein-labelled probe from human cytoplasmic domain of STING G230A/R293Q double mutant (155 to 341 residues) by time-resolved FRET-based competition binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.33, ALogP 2.19, HBA 7, HBD 1, PSA 98.73, QED 0.57
Compound (SMILES): O=C(O)c1cccc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: BICDHWPHEXMVAT-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of fluorescein-labelled probe from human cytoplasmic domain of STING G230A/R293Q double mutant (155 to 341 residues) by time-resolved FRET-based competition binding assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.31, ALogP 2.1, HBA 6, HBD 2, PSA 109.73, QED 0.59
Compound (SMILES): Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O
InChIKey: LSEAQLOYCHTEOK-OKILXGFUSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal GST tagged human recombinant cKit (544 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by immunoblot analysis
Measurement: IC50 = 4524.5 nM (pChEMBL 5.340000152587891)
Descriptors: MW 432.45, ALogP 3.77, HBA 7, HBD 3, PSA 97.86, QED 0.58
Compound (SMILES): Cc1cn([C@H]2C[C@@H](n3cc(COc4ccc5oc(=O)ccc5c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: CZGFBOOZLDNOSG-BHIYHBOVSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human COLO 205 cells by TRAP assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 467.44, ALogP 0.64, HBA 11, HBD 2, PSA 154.47, QED 0.39
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)nc1C(F)F
InChIKey: RKAHOQATMSONTM-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 (unknown origin) using BSF as substrate measured at 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 385.41, ALogP 5.16, HBA 4, HBD 1, PSA 61.03, QED 0.64
Compound (SMILES): CCCCn1c(=O)c2nc(C34CCC(C(=O)NCCCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: PRYJQIVBGGDTIP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in Flp-In-CHO cell membrane assessed as inhibition of NECA-induced cAMP accumulation in presence of forskolin measured after 40 mins by alpha screen LANCE assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 699.81, ALogP 3.96, HBA 10, HBD 3, PSA 213.78, QED 0.07
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Cl)cc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: DSZLKOXKYRREEO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to TrkA (unknown origin) assessed as inhibition constant by radiometric assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 575.07, ALogP 6.42, HBA 8, HBD 4, PSA 135.09, QED 0.22
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1C(F)F
InChIKey: NGBWQVJCOYTGOR-FQEVSTJZSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PRK2 (unknown origin)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 384.42, ALogP 5.77, HBA 3, HBD 1, PSA 48.14, QED 0.59
Compound (SMILES): COC(=O)c1cccc2cc(CN3Cc4ccncc4C3=O)oc12
InChIKey: WYBOMSCGLGXURH-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild type human His-tagged STING cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time resolved FRET-based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.32, ALogP 2.77, HBA 5, HBD 0, PSA 72.64, QED 0.69
Compound (SMILES): Cc1cnc2c(-c3ccc(C(=O)N(c4ncccc4C)[C@@H]4CCCNC4)cc3F)cnn2c1
InChIKey: YTRBUPKEYPDQGD-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at serotonin 2B receptor (unknown origin) expressed in cells assessed as change in fluorescence measured after 24 hrs by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.51, ALogP 3.95, HBA 6, HBD 1, PSA 75.42, QED 0.52
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(OCCCN3CCCC3)ccc1C2
InChIKey: BDUVGZUKNGPFEZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human recombinant dopamine D3 receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 386.5, ALogP 4.16, HBA 5, HBD 1, PSA 64.27, QED 0.5
Compound (SMILES): Cc1nc(NCc2ncccc2F)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: MGEGGAFJSKMJJD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of DYRK4 (unknown origin) by TR FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 349.37, ALogP 3.06, HBA 6, HBD 3, PSA 105.4, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C.Cl
InChIKey: JPBMDMNORXKGHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: PDSP Secondary Binding target: HTR2A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 35.74 nM (pChEMBL 7.449999809265137)
Descriptors: MW 486.57, ALogP 5.22, HBA 7, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): COC(=O)c1cccc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: SPSDMYXFAZBFQK-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild type human His-tagged STING cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time resolved FRET-based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.33, ALogP 2.19, HBA 7, HBD 1, PSA 98.73, QED 0.57
Compound (SMILES): O=C(O)c1cccc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: BICDHWPHEXMVAT-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild type human His-tagged STING cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time resolved FRET-based assay
Measurement: EC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 336.31, ALogP 2.1, HBA 6, HBD 2, PSA 109.73, QED 0.59
Compound (SMILES): Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O
InChIKey: LSEAQLOYCHTEOK-OKILXGFUSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 2343.5 nM (pChEMBL 5.630000114440918)
Descriptors: MW 432.45, ALogP 3.77, HBA 7, HBD 3, PSA 97.86, QED 0.58
Compound (SMILES): Cc1cn([C@H]2C[C@@H](n3cc(COc4ccc5oc(=O)ccc5c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: CZGFBOOZLDNOSG-BHIYHBOVSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HT-29 cells by TRAP assay
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 467.44, ALogP 0.64, HBA 11, HBD 2, PSA 154.47, QED 0.39
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)nc1C(F)F
InChIKey: RKAHOQATMSONTM-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 (unknown origin) using MDZ as substrate measured at 5 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 385.41, ALogP 5.16, HBA 4, HBD 1, PSA 61.03, QED 0.64
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Cl)cc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: DSZLKOXKYRREEO-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Binding affinity to TrkB (unknown origin) assessed as inhibition constant by radiometric assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 575.07, ALogP 6.42, HBA 8, HBD 4, PSA 135.09, QED 0.22
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1C(F)F
InChIKey: NGBWQVJCOYTGOR-FQEVSTJZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 384.42, ALogP 5.77, HBA 3, HBD 1, PSA 48.14, QED 0.59
Compound (SMILES): COC(=O)c1cccc2cc(CN3Cc4ccncc4C3=O)oc12
InChIKey: WYBOMSCGLGXURH-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING G230A/R293Q double mutant cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time-resolved FRET-based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.32, ALogP 2.77, HBA 5, HBD 0, PSA 72.64, QED 0.69
Compound (SMILES): Cc1cnc2c(-c3ccc(C(=O)N(c4ncccc4C)[C@@H]4CCCNC4)cc3F)cnn2c1
InChIKey: YTRBUPKEYPDQGD-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at muscarinic M1 receptor (unknown origin) expressed in cells assessed as change in fluorescence measured after 24 hrs by FLIPR assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 444.51, ALogP 3.95, HBA 6, HBD 1, PSA 75.42, QED 0.52
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(OCCCN3CCCC3)ccc1C2
InChIKey: BDUVGZUKNGPFEZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate measured for 30 mins by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.5, ALogP 4.16, HBA 5, HBD 1, PSA 64.27, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C.Cl
InChIKey: JPBMDMNORXKGHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: PDSP Secondary Binding target: HTR2C - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 263.51 nM (pChEMBL 6.579999923706055)
Descriptors: MW 486.57, ALogP 5.22, HBA 7, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): COC(=O)c1cccc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: SPSDMYXFAZBFQK-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING G230A/R293Q double mutant cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time-resolved FRET-based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.33, ALogP 2.19, HBA 7, HBD 1, PSA 98.73, QED 0.57
Compound (SMILES): O=C(O)c1cccc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: BICDHWPHEXMVAT-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING G230A/R293Q double mutant cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time-resolved FRET-based assay
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 336.31, ALogP 2.1, HBA 6, HBD 2, PSA 109.73, QED 0.59
Compound (SMILES): Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O
InChIKey: LSEAQLOYCHTEOK-OKILXGFUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 downstream signalling in human MV4-11 cells assessed as reduction in autophosphorylation at tyr589/591 residue for 90 mins by Western blotting analysis
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 432.45, ALogP 3.77, HBA 7, HBD 3, PSA 97.86, QED 0.58
Compound (SMILES): Cc1cn([C@H]2C[C@@H](n3cc(COc4ccc5oc(=O)ccc5c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: CZGFBOOZLDNOSG-BHIYHBOVSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SW-620 cells by TRAP assay
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 467.44, ALogP 0.64, HBA 11, HBD 2, PSA 154.47, QED 0.39
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)nc1C(F)F
InChIKey: RKAHOQATMSONTM-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 (unknown origin) using TST as substrate measured at 30 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 385.41, ALogP 5.16, HBA 4, HBD 1, PSA 61.03, QED 0.64
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Cl)cc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: DSZLKOXKYRREEO-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Binding affinity to TrkC (unknown origin) assessed as inhibition constant by radiometric assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 575.07, ALogP 6.42, HBA 8, HBD 4, PSA 135.09, QED 0.22
Compound (SMILES): COC(=O)c1cccc2cc(CN3Cc4ccncc4C3=O)oc12
InChIKey: WYBOMSCGLGXURH-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Binding affinity to wild type mouse His-tagged STING cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time resolved FRET-based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.32, ALogP 2.77, HBA 5, HBD 0, PSA 72.64, QED 0.69
Compound (SMILES): Cc1cnc2c(-c3ccc(C(=O)N(c4ncccc4C)[C@@H]4CCCNC4)cc3F)cnn2c1
InChIKey: YTRBUPKEYPDQGD-LJQANCHMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 (unknown origin) using tetra-acetylated histone H4 peptide as substrate by fluorescent polarization binding assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 444.51, ALogP 3.95, HBA 6, HBD 1, PSA 75.42, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C.Cl
InChIKey: JPBMDMNORXKGHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PDSP Secondary Binding target: HTR5A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1161.63 nM (pChEMBL 5.929999828338623)
Descriptors: MW 486.57, ALogP 5.22, HBA 7, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): COC(=O)c1cccc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: SPSDMYXFAZBFQK-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Binding affinity to wild type mouse His-tagged STING cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time resolved FRET-based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.33, ALogP 2.19, HBA 7, HBD 1, PSA 98.73, QED 0.57
Compound (SMILES): O=C(O)c1cccc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: BICDHWPHEXMVAT-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Binding affinity to wild type mouse His-tagged STING cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time resolved FRET-based assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.31, ALogP 2.1, HBA 6, HBD 2, PSA 109.73, QED 0.59
Compound (SMILES): Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O
InChIKey: LSEAQLOYCHTEOK-OKILXGFUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant C terminal hFc tagged FLT3 (Asn27-Ser543 residues) expressed in HEK293 cells incubated for 1 hrs by HTRF KinEASE TK
Measurement: IC50 = 3.56 nM (pChEMBL 8.449999809265137)
Descriptors: MW 432.45, ALogP 3.77, HBA 7, HBD 3, PSA 97.86, QED 0.58
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)nc1C(F)F
InChIKey: RKAHOQATMSONTM-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 385.41, ALogP 5.16, HBA 4, HBD 1, PSA 61.03, QED 0.64
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Cl)cc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: DSZLKOXKYRREEO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to TrkA G595R mutant (unknown origin) assessed as inhibition constant by radiometric assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 575.07, ALogP 6.42, HBA 8, HBD 4, PSA 135.09, QED 0.22
Compound (SMILES): Cc1cnc2c(-c3ccc(C(=O)N(c4ncccc4C)[C@@H]4CCCNC4)cc3F)cnn2c1
InChIKey: YTRBUPKEYPDQGD-LJQANCHMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D3 (unknown origin) assessed as conversion of cAMP to AMP measured after 30 mins by YSi scintillation proximity assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 444.51, ALogP 3.95, HBA 6, HBD 1, PSA 75.42, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C.Cl
InChIKey: JPBMDMNORXKGHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: PDSP Secondary Binding target: HTR7 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1097.99 nM (pChEMBL 5.960000038146973)
Descriptors: MW 486.57, ALogP 5.22, HBA 7, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O
InChIKey: LSEAQLOYCHTEOK-OKILXGFUSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TRKA incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 22.56 nM (pChEMBL 7.650000095367432)
Descriptors: MW 432.45, ALogP 3.77, HBA 7, HBD 3, PSA 97.86, QED 0.58
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)nc1C(F)F
InChIKey: RKAHOQATMSONTM-IBGZPJMESA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.41, ALogP 5.16, HBA 4, HBD 1, PSA 61.03, QED 0.64
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Cl)cc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: DSZLKOXKYRREEO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to TrkA G667C mutant (unknown origin) assessed as inhibition constant by radiometric assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 575.07, ALogP 6.42, HBA 8, HBD 4, PSA 135.09, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C.Cl
InChIKey: JPBMDMNORXKGHZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 3114.23 nM (pChEMBL 5.510000228881836)
Descriptors: MW 486.57, ALogP 5.22, HBA 7, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O
InChIKey: LSEAQLOYCHTEOK-OKILXGFUSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of human recombinant BMX incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 607.1 nM (pChEMBL 6.21999979019165)
Descriptors: MW 432.45, ALogP 3.77, HBA 7, HBD 3, PSA 97.86, QED 0.58
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)nc1C(F)F
InChIKey: RKAHOQATMSONTM-IBGZPJMESA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Inhibition of OATP1B3 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.41, ALogP 5.16, HBA 4, HBD 1, PSA 61.03, QED 0.64
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Cl)cc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: DSZLKOXKYRREEO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to TrkA F589L mutant (unknown origin) assessed as inhibition constant by radiometric assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 575.07, ALogP 6.42, HBA 8, HBD 4, PSA 135.09, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C.Cl
InChIKey: JPBMDMNORXKGHZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: PDSP Secondary Binding target: SLC6A2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 664.12 nM (pChEMBL 6.179999828338623)
Descriptors: MW 486.57, ALogP 5.22, HBA 7, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O
InChIKey: LSEAQLOYCHTEOK-OKILXGFUSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1R incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 919.35 nM (pChEMBL 6.039999961853027)
Descriptors: MW 432.45, ALogP 3.77, HBA 7, HBD 3, PSA 97.86, QED 0.58
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)nc1C(F)F
InChIKey: RKAHOQATMSONTM-IBGZPJMESA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of NTCP (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.41, ALogP 5.16, HBA 4, HBD 1, PSA 61.03, QED 0.64
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Cl)cc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: DSZLKOXKYRREEO-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of human DDR1 in presence of ATP by radiometric assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 575.07, ALogP 6.42, HBA 8, HBD 4, PSA 135.09, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C.Cl
InChIKey: JPBMDMNORXKGHZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: PDSP Secondary Binding target: SLC6A3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 983.56 nM (pChEMBL 6.010000228881836)
Descriptors: MW 486.57, ALogP 5.22, HBA 7, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O
InChIKey: LSEAQLOYCHTEOK-OKILXGFUSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.45, ALogP 3.77, HBA 7, HBD 3, PSA 97.86, QED 0.58
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)nc1C(F)F
InChIKey: RKAHOQATMSONTM-IBGZPJMESA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of BSEP (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.41, ALogP 5.16, HBA 4, HBD 1, PSA 61.03, QED 0.64
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Cl)cc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: DSZLKOXKYRREEO-UHFFFAOYSA-N
Target: Ephrin type-A receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P29322
Assay: Inhibition of human EphA8 in presence of ATP by radiometric assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 575.07, ALogP 6.42, HBA 8, HBD 4, PSA 135.09, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C.Cl
InChIKey: JPBMDMNORXKGHZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: PDSP Secondary Binding target: SLC6A4 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 833.1 nM (pChEMBL 6.079999923706055)
Descriptors: MW 486.57, ALogP 5.22, HBA 7, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O
InChIKey: LSEAQLOYCHTEOK-OKILXGFUSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 859.5 nM (pChEMBL 6.070000171661377)
Descriptors: MW 432.45, ALogP 3.77, HBA 7, HBD 3, PSA 97.86, QED 0.58
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)nc1C(F)F
InChIKey: RKAHOQATMSONTM-IBGZPJMESA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of MRP2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.41, ALogP 5.16, HBA 4, HBD 1, PSA 61.03, QED 0.64
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Cl)cc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: DSZLKOXKYRREEO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fes/Fps (SINGLE PROTEIN), Homo sapiens
UniProt: P07332
Assay: Inhibition of human FES in presence of ATP by radiometric assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 575.07, ALogP 6.42, HBA 8, HBD 4, PSA 135.09, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C.Cl
InChIKey: JPBMDMNORXKGHZ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 693.96 nM (pChEMBL 6.159999847412109)
Descriptors: MW 486.57, ALogP 5.22, HBA 7, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O
InChIKey: LSEAQLOYCHTEOK-OKILXGFUSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant AURKA incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 36.62 nM (pChEMBL 7.440000057220459)
Descriptors: MW 432.45, ALogP 3.77, HBA 7, HBD 3, PSA 97.86, QED 0.58
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)nc1C(F)F
InChIKey: RKAHOQATMSONTM-IBGZPJMESA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: Inhibition of OAT1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.41, ALogP 5.16, HBA 4, HBD 1, PSA 61.03, QED 0.64
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Cl)cc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: DSZLKOXKYRREEO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of human Mer in presence of ATP by radiometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 575.07, ALogP 6.42, HBA 8, HBD 4, PSA 135.09, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C.Cl
InChIKey: JPBMDMNORXKGHZ-UHFFFAOYSA-N
Target: Adhesion G-protein coupled receptor F1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5T601
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: ADGRF1
Measurement: IC50 = 3893.51 nM (pChEMBL 5.409999847412109)
Descriptors: MW 486.57, ALogP 5.22, HBA 7, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O
InChIKey: LSEAQLOYCHTEOK-OKILXGFUSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant WEE1 incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.45, ALogP 3.77, HBA 7, HBD 3, PSA 97.86, QED 0.58
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)nc1C(F)F
InChIKey: RKAHOQATMSONTM-IBGZPJMESA-N
Target: Organic anion transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCC7
Assay: Inhibition of OAT3 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.41, ALogP 5.16, HBA 4, HBD 1, PSA 61.03, QED 0.64
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Cl)cc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: DSZLKOXKYRREEO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: Inhibition of human PTK5 in presence of ATP by radiometric assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 575.07, ALogP 6.42, HBA 8, HBD 4, PSA 135.09, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C.Cl
InChIKey: JPBMDMNORXKGHZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: ADRA2A
Measurement: IC50 = 3478.19 nM (pChEMBL 5.460000038146973)
Descriptors: MW 486.57, ALogP 5.22, HBA 7, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O
InChIKey: LSEAQLOYCHTEOK-OKILXGFUSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 26.26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 432.45, ALogP 3.77, HBA 7, HBD 3, PSA 97.86, QED 0.58
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)nc1C(F)F
InChIKey: RKAHOQATMSONTM-IBGZPJMESA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin)
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 385.41, ALogP 5.16, HBA 4, HBD 1, PSA 61.03, QED 0.64
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Cl)cc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: DSZLKOXKYRREEO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of human RSE in presence of ATP by radiometric assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 575.07, ALogP 6.42, HBA 8, HBD 4, PSA 135.09, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C.Cl
InChIKey: JPBMDMNORXKGHZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: ADRB2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.57, ALogP 5.22, HBA 7, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)nc1C(F)F
InChIKey: RKAHOQATMSONTM-IBGZPJMESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 385.41, ALogP 5.16, HBA 4, HBD 1, PSA 61.03, QED 0.64
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Cl)cc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: DSZLKOXKYRREEO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of human TAK1 in presence of ATP by radiometric assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 575.07, ALogP 6.42, HBA 8, HBD 4, PSA 135.09, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C.Cl
InChIKey: JPBMDMNORXKGHZ-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: APLNR
Measurement: IC50 = 3411.35 nM (pChEMBL 5.46999979019165)
Descriptors: MW 486.57, ALogP 5.22, HBA 7, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)nc1C(F)F
InChIKey: RKAHOQATMSONTM-IBGZPJMESA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Inhibition of BIKE (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 385.41, ALogP 5.16, HBA 4, HBD 1, PSA 61.03, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C.Cl
InChIKey: JPBMDMNORXKGHZ-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: C3AR1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 486.57, ALogP 5.22, HBA 7, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)nc1C(F)F
InChIKey: RKAHOQATMSONTM-IBGZPJMESA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of GAK (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 385.41, ALogP 5.16, HBA 4, HBD 1, PSA 61.03, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C.Cl
InChIKey: JPBMDMNORXKGHZ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: C5AR1
Measurement: IC50 = 5843.26 nM (pChEMBL 5.230000019073486)
Descriptors: MW 486.57, ALogP 5.22, HBA 7, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)nc1C(F)F
InChIKey: RKAHOQATMSONTM-IBGZPJMESA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of CRIK (unknown origin)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 385.41, ALogP 5.16, HBA 4, HBD 1, PSA 61.03, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C.Cl
InChIKey: JPBMDMNORXKGHZ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P296
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: C5AR2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 486.57, ALogP 5.22, HBA 7, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)nc1C(F)F
InChIKey: RKAHOQATMSONTM-IBGZPJMESA-N
Target: Serine/threonine-protein kinase LATS2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRM7
Assay: Inhibition of LATS2 (unknown origin)
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 385.41, ALogP 5.16, HBA 4, HBD 1, PSA 61.03, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C.Cl
InChIKey: JPBMDMNORXKGHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: CHRM2
Measurement: IC50 = 4841.43 nM (pChEMBL 5.320000171661377)
Descriptors: MW 486.57, ALogP 5.22, HBA 7, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)nc1C(F)F
InChIKey: RKAHOQATMSONTM-IBGZPJMESA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1 (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 385.41, ALogP 5.16, HBA 4, HBD 1, PSA 61.03, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C.Cl
InChIKey: JPBMDMNORXKGHZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FFAR4
Measurement: IC50 = 3309.13 nM (pChEMBL 5.480000019073486)
Descriptors: MW 486.57, ALogP 5.22, HBA 7, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)nc1C(F)F
InChIKey: RKAHOQATMSONTM-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 (unknown origin) using MDZ as substrate measured at 30 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 385.41, ALogP 5.16, HBA 4, HBD 1, PSA 61.03, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C.Cl
InChIKey: JPBMDMNORXKGHZ-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR1
Measurement: IC50 = 14145.6 nM (pChEMBL 4.849999904632568)
Descriptors: MW 486.57, ALogP 5.22, HBA 7, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)nc1C(F)F
InChIKey: RKAHOQATMSONTM-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 (unknown origin) using TST as substrate measured at 5 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 385.41, ALogP 5.16, HBA 4, HBD 1, PSA 61.03, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C.Cl
InChIKey: JPBMDMNORXKGHZ-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR2
Measurement: IC50 = 5193.69 nM (pChEMBL 5.289999961853027)
Descriptors: MW 486.57, ALogP 5.22, HBA 7, HBD 1, PSA 89.72, QED 0.35