lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@]1(c2ccc(Cl)cc2)C[C@@H]1CN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: SSKRLXLHQCKGKE-NZTYDEPOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from KOR receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 439.98, ALogP 4.7, HBA 4, HBD 1, PSA 49.77, QED 0.7
Compound (SMILES): CC(=O)N1CCC(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3n(C)c2=O)CC1
InChIKey: CANNEHAOSZSHJR-CYBMUJFWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.54, ALogP 4.14, HBA 7, HBD 2, PSA 106.14, QED 0.52
Compound (SMILES): Fc1ccc(CN2CCCC23CCN(Cc2cc4ccc(Cl)cc4[nH]2)C3)cc1F
InChIKey: RHKLNFPODGBPGC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 415.92, ALogP 5.34, HBA 2, HBD 1, PSA 22.27, QED 0.62
Compound (SMILES): CC[Si](C#Cc1cccc2c1OC(C(F)(F)F)C([N+](=O)[O-])=C2)(CC)CC
InChIKey: IHIRLDQLFPQTJC-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to adrenergic alpha 2c receptor (unknown origin)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 383.44
Compound (SMILES): CN(C)c1ccc(-c2cn(-c3ccc(S(=O)(=O)NC(Cc4ccccc4)C(=O)NO)cc3)nn2)cc1
InChIKey: FPRZOPYGOUMBED-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 506.59, ALogP 2.4, HBA 8, HBD 3, PSA 129.45, QED 0.23
Compound (SMILES): O=C(CCCCCC(=O)N(Cc1ccc(Br)s1)c1ccc(OCCN2CCOCC2)cc1)NO
InChIKey: JEMNZPZBYORGTE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 554.51, ALogP 4.21, HBA 7, HBD 2, PSA 91.34, QED 0.22
Compound (SMILES): C=CC(=O)N1CCCC(n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)C1
InChIKey: KEAWMUNHKYSQEN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 17170 nM (pChEMBL 4.760000228881836)
Descriptors: MW 432.48, ALogP 3.08, HBA 7, HBD 2, PSA 123.04, QED 0.48
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2O)Cc2ccccc21
InChIKey: RBDZAUOXRXNMMO-XYOKQWHBSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 252.27, ALogP 2.92, HBA 3, HBD 2, PSA 57.53, QED 0.77
Compound (SMILES): CCCNC(=O)CCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.Cl
InChIKey: WYJVWUPKXCVBCP-VZYDHVRKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO-K1 cell membrane measured after 45 mins by topcount scintillation counting method
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 481.04, ALogP 4.41, HBA 5, HBD 1, PSA 67.23, QED 0.47
Compound (SMILES): CN(C)CC1CN(C(=O)Cc2ccc(F)cc2)CCC1(O)c1cccc(O)c1
InChIKey: GRWAVFOCRMSSTA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at DOR (unknown origin) expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding measured after 60 mins by liquid scintillation counting analysis
Measurement: EC50 = 778.5 nM (pChEMBL 6.110000133514404)
Descriptors: MW 386.47, ALogP 2.37, HBA 4, HBD 2, PSA 64.01, QED 0.83
Compound (SMILES): Cc1ccc(-c2ccc3c(C)n[nH]c3c2)c2c1[C@H](N(C)C(=O)c1ncccc1C(F)F)CCC2
InChIKey: ZGVMLURVURNUQI-HSZRJFAPSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of his-tagged wild type c-MET (1050 to 1346 residues) (unknown origin) in human NCI-H1993 cells by HTRF analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.53, ALogP 6.33, HBA 3, HBD 1, PSA 61.88, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)CN2CCC3(CCCN(Cc4ccc(F)c(F)c4)C3)C2)ccc1F
InChIKey: WLNCDWOGRLAGPA-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from D5 receptor in HEK293 cell membrane assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.5, ALogP 4.34, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ccc(F)cc3OC)cc2)nc2cnccc12)C(N)=O
InChIKey: VDPQATJURMCMDU-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of human PIP4K2A in human THP-1 cells assessed as increase in Akt phosphorylation at Ser473 residue incubated for 2 hrs by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 455.49, ALogP 4.66, HBA 6, HBD 2, PSA 113.92, QED 0.42
Compound (SMILES): CCOC(=O)CCCc1ccc(N/C=N/O)cc1
InChIKey: HJEKWTVRPSQJRV-UHFFFAOYSA-N
Target: Cytochrome P450 4F12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCS2
Assay: Inhibition of human recombinant CYP4F12 using Luciferin ME EGE as substrate incubated for 30 mins in presence of NADPH by luminescence based assay
Measurement: IC50 = 1598.3 nM (pChEMBL 5.800000190734863)
Descriptors: MW 250.3, ALogP 2.4, HBA 4, HBD 2, PSA 70.92, QED 0.26
Compound (SMILES): Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)CC2)c1
InChIKey: PIFQMAQSAUVRLP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at Gal4-fused mouse PPAR-alpha ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 449.5, ALogP 4.57, HBA 5, HBD 1, PSA 56.67, QED 0.62
Compound (SMILES): O=C(N1CCN2CCC1CC2)n1nc(-c2ccc(F)cc2)c2c1COCC2
InChIKey: CDUXPGVKEOGWKB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.43, ALogP 2.51, HBA 5, HBD 0, PSA 50.6, QED 0.77
Compound (SMILES): O=C1C[C@@H](Cc2cnc[nH]2)CO1
InChIKey: URBYRAOLXWIITQ-ZCFIWIBFSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Partial agonist activity at N-terminal FLAG tagged/C-terminal NanoLuc tagged human muscarinic M5 receptor expressed in HEK293T cells using furimazine as substrate assessed as receptor activation preincubated with substrate for 1 min followed by compound addition and measured for 6 mins 27 sec by NanoBRET assay
Measurement: EC50 = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 166.18, ALogP 0.52, HBA 3, HBD 1, PSA 54.98, QED 0.65
Compound (SMILES): CC[C@@H]1CN(Cc2cc(C)cc(CC(=O)O)c2)CCN1c1nc2ccc(C(F)(F)F)cc2s1
InChIKey: ZBKXSRSXIGZPCY-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at Gal4-fused mouse PPAR-alpha ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 477.55, ALogP 5.35, HBA 5, HBD 1, PSA 56.67, QED 0.52
Compound (SMILES): CC(NC(=O)C1CCCC1)C(=O)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIKey: LSKCLOVTKNMGQQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of human His-tagged USP2 (259 to 605 residues) using ubiquitin rhodamine 110 110 as substrate preincubated for 15 to 20 mins followed by enzyme addition and measured after 25 mins by fluorometric assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 403.46, ALogP 2.67, HBA 7, HBD 2, PSA 127.12, QED 0.54
Compound (SMILES): N#Cc1cccc(-c2ccc3ncc(-c4cccc(F)c4)c(N4CCC(N)CC4)c3c2)c1O
InChIKey: FXYNHVQSAANDCY-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 438.51, ALogP 5.21, HBA 5, HBD 2, PSA 86.17, QED 0.46
Compound (SMILES): Cc1cc(Cn2nc(Br)cc2Cl)cc(=O)n1C[C@H]1C[C@@H]1C#N
InChIKey: SKDDVCIQXLNTPS-VXGBXAGGSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Homo sapiens
UniProt: O15399
Assay: Positive allosteric modulator activity at GluN2D NMDA receptor (unknown origin) expressed in CHO cells co-expressing GluN1a in the presence of L-glutamate and glycine by Ca2+ influx assay
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 381.66, ALogP 2.98, HBA 5, HBD 0, PSA 63.61, QED 0.82
Compound (SMILES): Cc1nc2cc(NC(=O)c3cc4sc(N5CCC(C(=O)N(C)C)CC5)nc4s3)ccc2o1
InChIKey: AIMDOKRPWXBXFC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 469.59, ALogP 4.36, HBA 8, HBD 1, PSA 91.57, QED 0.48
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CC(C)(C)CC3
InChIKey: NJZNNXDITCGBSK-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 expressed in HEK293 cells coexpressing serum response element assessed as inhibition of LPI-induced MAPK/ERK signalling pathway by measuring SRE response incubated for 5 hrs in serum-free medium by luciferin based bioluminescence analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 410.54, ALogP 4.07, HBA 6, HBD 0, PSA 62.47, QED 0.64
Compound (SMILES): COCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F
InChIKey: PPWSKWDOMYLZPK-VEIFNGETSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO-K1 cell membrane measured after 45 mins by topcount scintillation counting method
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 468.99, ALogP 2.87, HBA 6, HBD 1, PSA 76.46, QED 0.52
Compound (SMILES): CC[C@](C)(O)C#Cc1cc2c(cn1)cnn2-c1ccnc(N)n1
InChIKey: WZLQQYUWMGFXDE-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.35, ALogP 1.31, HBA 7, HBD 2, PSA 102.74, QED 0.69
Compound (SMILES): COc1cc(C(=O)[N-]S(=O)(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc(C)cc3)cc2)ccc1[O-].[Na+].[Na+]
InChIKey: NQHQSRIKOQLGPT-UHFFFAOYSA-L
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of TRPV1 (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 531.51, ALogP 4.7, HBA 7, HBD 2, PSA 110.52, QED 0.37
Compound (SMILES): CN(C)CC1CN(C(=O)Cc2cc(F)c(F)cc2F)CCC1(O)c1cccc(O)c1
InChIKey: JMDFENKDWRFUQU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at DOR (unknown origin) expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding measured after 60 mins by liquid scintillation counting analysis
Measurement: EC50 = 443.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 422.45, ALogP 2.65, HBA 4, HBD 2, PSA 64.01, QED 0.73
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3cccc(F)c3F)nc2-c2ccc3[nH]ncc3c2)n1
InChIKey: FFCNMKMMYJYENY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 416.44, ALogP 5.21, HBA 4, HBD 3, PSA 82.28, QED 0.37
Compound (SMILES): Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)[C@@H](C)C2)c1
InChIKey: HVXGLCUTIOCPRK-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at Gal4-fused mouse PPAR-alpha ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 463.53, ALogP 4.96, HBA 5, HBD 1, PSA 56.67, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC3CCC3)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: LDZREOHPCZNERK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: HER2 Exon 20 YVMA Insertion Mutation: A compound's ability in selectively inhibiting Her2 exon 20 YVMA insertion mutations can be assessed using Ba/F3 cells, a murine pro-B cell line, which have been transduced with Her2 Exon20 YVMA insertions. An expression vector, pLVX-IRES puro (Clontech) coding for human EGFR exon 20 insertions YVMA (A775_G776ins YVMA), was transfected into HEK293 cells by the Trans-Lentiviral ORF Packaging System (Thermo Scientific), to produce virus encoding EGFR exon 20 insertions. Ba/F3 (DSMZ) cells maintained in RPMI 1640 medium supplemented with 10% fetal bovine serum, 200 μM L-glutamine/200 μg/mL penicillin/200 μg/mL streptomycin (Life Technology) and 10 ng/mL IL-3 (R&D system), were infected by EGFR Exon20 virus and subsequently selected by puromycin (Life Technology) selection and IL-3 depletion. Ba/F3 cells expressing Her2 Exon20 YVMA insertions (named Ba/F3-Her2 Exon20 YVMA) can proliferate in the absence of IL-3. The anti-proliferative activity of compounds was determined as follows: BaF3-Her2 Exon20 YVMA cells seeded in 96 well plates (2500 cells/well) were treated with test compound (dissolved in DMSO) at a series of concentrations (4-fold dilution, top concentration: 10,000 nM). The plates were incubated for 72 h in a 37° C. incubator with 5% CO2, and the number of viable cells in each well were measured indirectly by CellTiter 96® Aqueous One Solution Cell Proliferation Assay (Promega; this assay is a colorimetric method for determining the number of viable cells through measurement of their metabolic activity by detection of enzymatic conversion of tetrazolium salts into blue formazan derivatives). Reagent (20 μL) was added into each well, and the plates were returned to the incubator for 2 h. The absorbance in each well was then measured at 490 nm using an Envision plate reader (Perkin Elmer). IC50 values were calculated by determining the concentration of compound required to decrease the MTS signal by 50% comparing to the DMSO control in best-fit curves using Microsoft XLfit software or Accelrys Pipeline Pilot.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 597.72, ALogP 5.22, HBA 10, HBD 2, PSA 113.85, QED 0.17
Compound (SMILES): CCNc1cc(Nc2ccc(C(=O)N3CCC(N4CCOCC4)CC3)cc2OC)nc2[nH]cc(C(F)(F)F)c12
InChIKey: FKRHOHUJMCOWDZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant human CLK3 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 2052 nM (pChEMBL 5.690000057220459)
Descriptors: MW 546.59, ALogP 4.7, HBA 7, HBD 3, PSA 94.75, QED 0.4
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]cc(C#N)c3c21
InChIKey: PFZVRMSUBHGEID-DOMZBBRYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 346.39, ALogP 2.71, HBA 5, HBD 1, PSA 101.5, QED 0.77
Compound (SMILES): O=C1C(Nc2cccc(OC(F)F)c2)CCN1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIKey: JAGCQTZNUQROMH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 462.46, ALogP 4.41, HBA 5, HBD 2, PSA 87.32, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nc(=O)[nH]o3)cc3c2OCCCC3c2ccccc2)cc1
InChIKey: SQJLSONUOZSTDQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 532.6, ALogP 6.95, HBA 5, HBD 3, PSA 109.25, QED 0.23
Compound (SMILES): Nc1cc(F)cc(-c2ccc(O)c(C(=O)C3CCc4ccccc43)c2)c1O
InChIKey: VSEVSZZZZPLJHX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Inhibition of CypD (unknown origin)
Measurement: IC50 = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 363.39, ALogP 4.4, HBA 4, HBD 3, PSA 83.55, QED 0.37
Compound (SMILES): CC(C)c1c(Oc2ccc(CN)cc2Cl)ccc2c1B(O)OC2
InChIKey: ZIIWGJMMDJWIKB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Competition Binding Assay: Phosphorylation of activity of ROCK1 and ROCK2 and those of other kinases, AKT1, GRK2, PKA, PKCa and RSK1 were performed by Reaction Biology (Malvern, Pa.) (Ma et al., 2008) The ROCK1 enzyme tested was GST[1-535] ROCK1 (Genbank, NP 005397), ROCK2 was GST[5-554] (Genbank, 3327051). For the kinase assay buffers contained 20 mM Hepes, 10 mM MgCl2, 2 mM DTT, 0.02 mg/mL BSA, 0.1% DMSO, 1 mM EGTA, 0.02% Brij-35, 10 uM ATP, [γP33]-ATP and for ROCK enzymes, 20 uM long S6-peptide (32 amino acids length). Appropriate substrates and activation was applied for the other kinases tested. Each enzyme was preincubated with test compound for 15 min., and the reaction started by addition of ATP. Samples were incubated at room temperature for 120 min, and applied to P81 ion exchange paper and washed extensively; the radioactive content of the filters were determined.
Measurement: IC50 = 0.195 nM (pChEMBL 9.710000038146973)
Descriptors: MW 331.61
Compound (SMILES): CC(C)n1nc(N2CCOCC2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIKey: XXHWNVXLWADDQU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR T790M/L858R double mutant assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 as peptide substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 509.6, ALogP 2.59, HBA 12, HBD 1, PSA 132.95, QED 0.4
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ccccc3OC)cc2)nc2cnccc12)C(N)=O
InChIKey: BKGMBRCBFNCTSH-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of human PIP4K2A in human THP-1 cells assessed as increase in Akt phosphorylation at Ser473 residue incubated for 2 hrs by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.5, ALogP 4.52, HBA 6, HBD 2, PSA 113.92, QED 0.44
Compound (SMILES): CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCCN3CCC(COC(=O)Nc4ccc(F)cc4-c4ccc(F)c(Cl)c4)CC3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIKey: MMUOGZOUFNQXMP-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 945.66, ALogP 13.28, HBA 5, HBD 2, PSA 76.92, QED 0.05
Compound (SMILES): CN(CCc1ccccc1)S(=O)(=O)c1cccc(/C=C/C(=O)NO)c1
InChIKey: VLCXJLKMJMKPJC-ZHACJKMWSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin)
Measurement: IC50 = 10730 nM (pChEMBL 4.96999979019165)
Descriptors: MW 360.44, ALogP 2.07, HBA 4, HBD 2, PSA 86.71, QED 0.45
Compound (SMILES): Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O
InChIKey: KPWWFNXRLAAREN-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to EP300 (unknown origin) assessed as dissociation constant
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 435.45, ALogP 4.14, HBA 6, HBD 0, PSA 58.28, QED 0.6
Compound (SMILES): Nc1cccc(F)c1CN(CCC1CCS(=O)(=O)CC1)C(=O)c1cc(C(F)(F)F)n[nH]1
InChIKey: GASMZUDGPKMAEI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) in presence of sorafenib
Measurement: EC50 = 7.126 nM (pChEMBL 8.149999618530273)
Descriptors: MW 462.47, ALogP 3.01, HBA 5, HBD 2, PSA 109.15, QED 0.51
Compound (SMILES): CC(C)n1cc(C(N)=O)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIKey: BDEDFXSJTOMMGU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human EGFR assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 466.53, ALogP 2.45, HBA 10, HBD 2, PSA 150.68, QED 0.42
Compound (SMILES): C[C@@H]1[C@H](Nc2ncnc3[nH]ccc23)CCCN1C(=O)CNc1cc(Cl)cc(Cl)c1
InChIKey: HORBTILEDZCTEX-SJKOYZFVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate measured after 15 mins in the presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.34, ALogP 4.17, HBA 5, HBD 3, PSA 85.94, QED 0.56
Compound (SMILES): CC(=O)N1CCC(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3n(C)c2=O)CC1
InChIKey: CANNEHAOSZSHJR-CYBMUJFWSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.54, ALogP 4.14, HBA 7, HBD 2, PSA 106.14, QED 0.52
Compound (SMILES): Fc1ccc(CN2CCCC23CCN(Cc2cc4ccc(Cl)cc4[nH]2)C3)cc1F
InChIKey: RHKLNFPODGBPGC-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]DTG from sigma-2 receptor in HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 415.92, ALogP 5.34, HBA 2, HBD 1, PSA 22.27, QED 0.62
Compound (SMILES): CC[Si](C#Cc1cccc2c1OC(C(F)(F)F)C([N+](=O)[O-])=C2)(CC)CC
InChIKey: IHIRLDQLFPQTJC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin)
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 383.44
Compound (SMILES): O=C(CCCCCC(=O)N(Cc1ccc(Br)s1)c1ccc(OCCN2CCOCC2)cc1)NO
InChIKey: JEMNZPZBYORGTE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys-(Ac)-AMC as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 3.22 nM (pChEMBL 8.489999771118164)
Descriptors: MW 554.51, ALogP 4.21, HBA 7, HBD 2, PSA 91.34, QED 0.22
Compound (SMILES): C=CC(=O)N1CCCC(n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)C1
InChIKey: KEAWMUNHKYSQEN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant FGFR1 V561M mutant (456 to 765 residues) using GGEEEEYFELVKK as substrate incubated for 40 mins presence of [gamma-33P]-ATP by radiometric based scintillation counter assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.48, ALogP 3.08, HBA 7, HBD 2, PSA 123.04, QED 0.48
Compound (SMILES): Cc1ccc(-c2ccc3c(C)n[nH]c3c2)c2c1[C@H](N(C)C(=O)c1ncccc1C(F)F)CCC2
InChIKey: ZGVMLURVURNUQI-HSZRJFAPSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of his-tagged c-MET D1228V mutant (1050 to 1346 residues) (unknown origin) in human NCI-H1993 cells by HTRF analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 460.53, ALogP 6.33, HBA 3, HBD 1, PSA 61.88, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)CN2CCC3(CCCN(Cc4ccc(F)c(F)c4)C3)C2)ccc1F
InChIKey: WLNCDWOGRLAGPA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor in HEK293 cell membrane assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.5, ALogP 4.34, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): CCOC(=O)CCCc1ccc(N/C=N/O)cc1
InChIKey: HJEKWTVRPSQJRV-UHFFFAOYSA-N
Target: Cytochrome P450 4F11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBI6
Assay: Inhibition of human recombinant CYP4F11 using Luciferin ME EGE as substrate incubated for 30 mins in presence of NADPH by luminescence based assay
Measurement: IC50 = 291.3 nM (pChEMBL 6.539999961853027)
Descriptors: MW 250.3, ALogP 2.4, HBA 4, HBD 2, PSA 70.92, QED 0.26
Compound (SMILES): Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)CC2)c1
InChIKey: PIFQMAQSAUVRLP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at Gal4-fused mouse PPAR-gamma ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 449.5, ALogP 4.57, HBA 5, HBD 1, PSA 56.67, QED 0.62
Compound (SMILES): O=C(N1CCN2CCC1CC2)n1nc(-c2ccc(F)cc2)c2c1COCC2
InChIKey: CDUXPGVKEOGWKB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.43, ALogP 2.51, HBA 5, HBD 0, PSA 50.6, QED 0.77
Compound (SMILES): CC[C@@H]1CN(Cc2cc(C)cc(CC(=O)O)c2)CCN1c1nc2ccc(C(F)(F)F)cc2s1
InChIKey: ZBKXSRSXIGZPCY-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at Gal4-fused mouse PPAR-gamma ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 477.55, ALogP 5.35, HBA 5, HBD 1, PSA 56.67, QED 0.52
Compound (SMILES): N#Cc1cccc(-c2ccc3ncc(-c4cccc(F)c4)c(N4CCC(N)CC4)c3c2)c1O
InChIKey: FXYNHVQSAANDCY-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.51, ALogP 5.21, HBA 5, HBD 2, PSA 86.17, QED 0.46
Compound (SMILES): Cc1nc2cc(NC(=O)c3cc4sc(N5CCC(C(=O)N(C)C)CC5)nc4s3)ccc2o1
InChIKey: AIMDOKRPWXBXFC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.59, ALogP 4.36, HBA 8, HBD 1, PSA 91.57, QED 0.48
Compound (SMILES): CN(C)CC1CN(C(=O)Cc2cc(F)c(F)cc2F)CCC1(O)c1cccc(O)c1
InChIKey: JMDFENKDWRFUQU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at KOR (unknown origin) expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding measured after 60 mins by liquid scintillation counting analysis
Measurement: EC50 = 75.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 422.45, ALogP 2.65, HBA 4, HBD 2, PSA 64.01, QED 0.73
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3cccc(F)c3F)nc2-c2ccc3[nH]ncc3c2)n1
InChIKey: FFCNMKMMYJYENY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.44, ALogP 5.21, HBA 4, HBD 3, PSA 82.28, QED 0.37
Compound (SMILES): Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)[C@@H](C)C2)c1
InChIKey: HVXGLCUTIOCPRK-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at Gal4-fused mouse PPAR-gamma ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 463.53, ALogP 4.96, HBA 5, HBD 1, PSA 56.67, QED 0.58
Compound (SMILES): CCNc1cc(Nc2ccc(C(=O)N3CCC(N4CCOCC4)CC3)cc2OC)nc2[nH]cc(C(F)(F)F)c12
InChIKey: FKRHOHUJMCOWDZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of recombinant human CLK4 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 546.59, ALogP 4.7, HBA 7, HBD 3, PSA 94.75, QED 0.4
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]cc(C#N)c3c21
InChIKey: PFZVRMSUBHGEID-DOMZBBRYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.39, ALogP 2.71, HBA 5, HBD 1, PSA 101.5, QED 0.77
Compound (SMILES): O=C1C(Nc2cccc(OC(F)F)c2)CCN1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIKey: JAGCQTZNUQROMH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 462.46, ALogP 4.41, HBA 5, HBD 2, PSA 87.32, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nc(=O)[nH]o3)cc3c2OCCCC3c2ccccc2)cc1
InChIKey: SQJLSONUOZSTDQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 532.6, ALogP 6.95, HBA 5, HBD 3, PSA 109.25, QED 0.23
Compound (SMILES): Nc1cc(F)cc(-c2ccc(O)c(C(=O)C3CCc4ccccc43)c2)c1O
InChIKey: VSEVSZZZZPLJHX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 363.39, ALogP 4.4, HBA 4, HBD 3, PSA 83.55, QED 0.37
Compound (SMILES): CC(C)n1nc(N2CCOCC2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIKey: XXHWNVXLWADDQU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human EGFR assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 509.6, ALogP 2.59, HBA 12, HBD 1, PSA 132.95, QED 0.4
Compound (SMILES): CN(CCc1ccccc1)S(=O)(=O)c1cccc(/C=C/C(=O)NO)c1
InChIKey: VLCXJLKMJMKPJC-ZHACJKMWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 360.44, ALogP 2.07, HBA 4, HBD 2, PSA 86.71, QED 0.45
Compound (SMILES): Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O
InChIKey: KPWWFNXRLAAREN-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CBP (unknown origin) assessed as dissociation constant
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 435.45, ALogP 4.14, HBA 6, HBD 0, PSA 58.28, QED 0.6
Compound (SMILES): C[C@@H]1[C@H](Nc2ncnc3[nH]ccc23)CCCN1C(=O)CNc1cc(Cl)cc(Cl)c1
InChIKey: HORBTILEDZCTEX-SJKOYZFVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate measured after 15 mins in the presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.34, ALogP 4.17, HBA 5, HBD 3, PSA 85.94, QED 0.56
Compound (SMILES): CC(=O)N1CCC(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3n(C)c2=O)CC1
InChIKey: CANNEHAOSZSHJR-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.54, ALogP 4.14, HBA 7, HBD 2, PSA 106.14, QED 0.52
Compound (SMILES): Fc1ccc(CN2CCCC23CCN(Cc2cc4ccc(Cl)cc4[nH]2)C3)cc1F
InChIKey: RHKLNFPODGBPGC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from D2 receptor in HEK293 cell membrane assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.92, ALogP 5.34, HBA 2, HBD 1, PSA 22.27, QED 0.62
Compound (SMILES): CC[Si](C#Cc1cccc2c1OC(C(F)(F)F)C([N+](=O)[O-])=C2)(CC)CC
InChIKey: IHIRLDQLFPQTJC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor (unknown origin)
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 383.44
Compound (SMILES): C=CC(=O)N1CCCC(n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)C1
InChIKey: KEAWMUNHKYSQEN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human recombinant FGFR2 N549H mutant (456 to 770 residues) using GGEEEEYFELVKK as substrate incubated for 40 mins presence of [gamma-33P]-ATP by radiometric based scintillation counter assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 432.48, ALogP 3.08, HBA 7, HBD 2, PSA 123.04, QED 0.48
Compound (SMILES): O=C(N1CCN2CCC1CC2)n1nc(-c2ccc(F)cc2)c2c1COCC2
InChIKey: CDUXPGVKEOGWKB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.43, ALogP 2.51, HBA 5, HBD 0, PSA 50.6, QED 0.77
Compound (SMILES): N#Cc1cccc(-c2ccc3ncc(-c4cccc(F)c4)c(N4CCC(N)CC4)c3c2)c1O
InChIKey: FXYNHVQSAANDCY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.51, ALogP 5.21, HBA 5, HBD 2, PSA 86.17, QED 0.46
Compound (SMILES): CCNc1cc(Nc2ccc(C(=O)N3CCC(N4CCOCC4)CC3)cc2OC)nc2[nH]cc(C(F)(F)F)c12
InChIKey: FKRHOHUJMCOWDZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 169.9 nM (pChEMBL 6.769999980926514)
Descriptors: MW 546.59, ALogP 4.7, HBA 7, HBD 3, PSA 94.75, QED 0.4
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]cc(C#N)c3c21
InChIKey: PFZVRMSUBHGEID-DOMZBBRYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.39, ALogP 2.71, HBA 5, HBD 1, PSA 101.5, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nc(=O)[nH]o3)cc3c2OCCCC3c2ccccc2)cc1
InChIKey: SQJLSONUOZSTDQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 532.6, ALogP 6.95, HBA 5, HBD 3, PSA 109.25, QED 0.23
Compound (SMILES): Nc1cc(F)cc(-c2ccc(O)c(C(=O)C3CCc4ccccc43)c2)c1O
InChIKey: VSEVSZZZZPLJHX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 assessed as inhibition constant
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 363.39, ALogP 4.4, HBA 4, HBD 3, PSA 83.55, QED 0.37
Compound (SMILES): CN(CCc1ccccc1)S(=O)(=O)c1cccc(/C=C/C(=O)NO)c1
InChIKey: VLCXJLKMJMKPJC-ZHACJKMWSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin)
Measurement: IC50 = 44490 nM (pChEMBL 4.349999904632568)
Descriptors: MW 360.44, ALogP 2.07, HBA 4, HBD 2, PSA 86.71, QED 0.45
Compound (SMILES): Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O
InChIKey: KPWWFNXRLAAREN-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Selectivity interaction (BROMOscan (Eurofins)) EUB0002282a BRDT
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 435.45, ALogP 4.14, HBA 6, HBD 0, PSA 58.28, QED 0.6
Compound (SMILES): C[C@@H]1[C@H](Nc2ncnc3[nH]ccc23)CCCN1C(=O)CNc1cc(Cl)cc(Cl)c1
InChIKey: HORBTILEDZCTEX-SJKOYZFVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate measured after 30 mins in the presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.34, ALogP 4.17, HBA 5, HBD 3, PSA 85.94, QED 0.56
Compound (SMILES): CC(=O)N1CCC(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3n(C)c2=O)CC1
InChIKey: CANNEHAOSZSHJR-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.54, ALogP 4.14, HBA 7, HBD 2, PSA 106.14, QED 0.52
Compound (SMILES): Fc1ccc(CN2CCCC23CCN(Cc2cc4ccc(Cl)cc4[nH]2)C3)cc1F
InChIKey: RHKLNFPODGBPGC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from D3 receptor in HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 415.92, ALogP 5.34, HBA 2, HBD 1, PSA 22.27, QED 0.62
Compound (SMILES): CC[Si](C#Cc1cccc2c1OC(C(F)(F)F)C([N+](=O)[O-])=C2)(CC)CC
InChIKey: IHIRLDQLFPQTJC-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to adrenergic beta 3 (unknown origin)
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 383.44
Compound (SMILES): C=CC(=O)N1CCCC(n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)C1
InChIKey: KEAWMUNHKYSQEN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 V564F mutant (unknown origin)
Measurement: IC50 = 2857 nM (pChEMBL 5.539999961853027)
Descriptors: MW 432.48, ALogP 3.08, HBA 7, HBD 2, PSA 123.04, QED 0.48
Compound (SMILES): O=C(N1CCN2CCC1CC2)n1nc(-c2ccc(F)cc2)c2c1COCC2
InChIKey: CDUXPGVKEOGWKB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.43, ALogP 2.51, HBA 5, HBD 0, PSA 50.6, QED 0.77
Compound (SMILES): CCNc1cc(Nc2ccc(C(=O)N3CCC(N4CCOCC4)CC3)cc2OC)nc2[nH]cc(C(F)(F)F)c12
InChIKey: FKRHOHUJMCOWDZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 80.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 546.59, ALogP 4.7, HBA 7, HBD 3, PSA 94.75, QED 0.4
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]cc(C#N)c3c21
InChIKey: PFZVRMSUBHGEID-DOMZBBRYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.39, ALogP 2.71, HBA 5, HBD 1, PSA 101.5, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nc(=O)[nH]o3)cc3c2OCCCC3c2ccccc2)cc1
InChIKey: SQJLSONUOZSTDQ-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 532.6, ALogP 6.95, HBA 5, HBD 3, PSA 109.25, QED 0.23
Compound (SMILES): CN(CCc1ccccc1)S(=O)(=O)c1cccc(/C=C/C(=O)NO)c1
InChIKey: VLCXJLKMJMKPJC-ZHACJKMWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 360.44, ALogP 2.07, HBA 4, HBD 2, PSA 86.71, QED 0.45
Compound (SMILES): Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O
InChIKey: KPWWFNXRLAAREN-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Selectivity interaction (BROMOscan (Eurofins)) EUB0002282a TAF1
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 435.45, ALogP 4.14, HBA 6, HBD 0, PSA 58.28, QED 0.6
Compound (SMILES): Fc1ccc(CN2CCCC23CCN(Cc2cc4ccc(Cl)cc4[nH]2)C3)cc1F
InChIKey: RHKLNFPODGBPGC-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from D5 receptor in HEK293 cell membrane assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.92, ALogP 5.34, HBA 2, HBD 1, PSA 22.27, QED 0.62
Compound (SMILES): CC[Si](C#Cc1cccc2c1OC(C(F)(F)F)C([N+](=O)[O-])=C2)(CC)CC
InChIKey: IHIRLDQLFPQTJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A (unknown origin)
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 383.44
Compound (SMILES): C=CC(=O)N1CCCC(n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)C1
InChIKey: KEAWMUNHKYSQEN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 V555M mutant (unknown origin)
Measurement: IC50 = 1999 nM (pChEMBL 5.699999809265137)
Descriptors: MW 432.48, ALogP 3.08, HBA 7, HBD 2, PSA 123.04, QED 0.48
Compound (SMILES): O=C(N1CCN2CCC1CC2)n1nc(-c2ccc(F)cc2)c2c1COCC2
InChIKey: CDUXPGVKEOGWKB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of human muscarinic M5 receptor
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 370.43, ALogP 2.51, HBA 5, HBD 0, PSA 50.6, QED 0.77
Compound (SMILES): CCNc1cc(Nc2ccc(C(=O)N3CCC(N4CCOCC4)CC3)cc2OC)nc2[nH]cc(C(F)(F)F)c12
InChIKey: FKRHOHUJMCOWDZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of recombinant human DYRK2 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.59, ALogP 4.7, HBA 7, HBD 3, PSA 94.75, QED 0.4
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]cc(C#N)c3c21
InChIKey: PFZVRMSUBHGEID-DOMZBBRYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.39, ALogP 2.71, HBA 5, HBD 1, PSA 101.5, QED 0.77
Compound (SMILES): CN(CCc1ccccc1)S(=O)(=O)c1cccc(/C=C/C(=O)NO)c1
InChIKey: VLCXJLKMJMKPJC-ZHACJKMWSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin)
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 360.44, ALogP 2.07, HBA 4, HBD 2, PSA 86.71, QED 0.45
Compound (SMILES): Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O
InChIKey: KPWWFNXRLAAREN-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Selectivity interaction (BROMOscan (Eurofins)) EUB0002282a BAZ2A
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 435.45, ALogP 4.14, HBA 6, HBD 0, PSA 58.28, QED 0.6
Compound (SMILES): Fc1ccc(CN2CCCC23CCN(Cc2cc4ccc(Cl)cc4[nH]2)C3)cc1F
InChIKey: RHKLNFPODGBPGC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor in HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 2373 nM (pChEMBL 5.619999885559082)
Descriptors: MW 415.92, ALogP 5.34, HBA 2, HBD 1, PSA 22.27, QED 0.62
Compound (SMILES): C=CC(=O)N1CCCC(n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)C1
InChIKey: KEAWMUNHKYSQEN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 432.48, ALogP 3.08, HBA 7, HBD 2, PSA 123.04, QED 0.48
Compound (SMILES): O=C(N1CCN2CCC1CC2)n1nc(-c2ccc(F)cc2)c2c1COCC2
InChIKey: CDUXPGVKEOGWKB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha3beta4 nAChR
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 370.43, ALogP 2.51, HBA 5, HBD 0, PSA 50.6, QED 0.77
Compound (SMILES): CCNc1cc(Nc2ccc(C(=O)N3CCC(N4CCOCC4)CC3)cc2OC)nc2[nH]cc(C(F)(F)F)c12
InChIKey: FKRHOHUJMCOWDZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of recombinant human DYRK3 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 7149 nM (pChEMBL 5.150000095367432)
Descriptors: MW 546.59, ALogP 4.7, HBA 7, HBD 3, PSA 94.75, QED 0.4
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]cc(C#N)c3c21
InChIKey: PFZVRMSUBHGEID-DOMZBBRYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.39, ALogP 2.71, HBA 5, HBD 1, PSA 101.5, QED 0.77