lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1-c1cn2c(-c3c(Cl)cc(Cl)cc3Cl)c(CN)c(C)nc2n1
InChIKey: KFUGVEHCEVBFRK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 after 15 mins by para-nitroaniline release assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.75, ALogP 5.8, HBA 5, HBD 1, PSA 65.44, QED 0.43
Compound (SMILES): N#Cc1nc(CCCO)cc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: JPCVMZOWQLMUNJ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 307.28, ALogP 2.96, HBA 4, HBD 1, PSA 69.8, QED 0.94
Compound (SMILES): N#Cc1nc(CCC(=O)O)cc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: UWVQMEQXRBAOKY-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 321.26, ALogP 3.05, HBA 4, HBD 1, PSA 86.87, QED 0.93
Compound (SMILES): CCC(CC)NC(=O)CCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: WSXMUOJNQNRRSA-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 390.41, ALogP 4.27, HBA 4, HBD 1, PSA 78.67, QED 0.77
Compound (SMILES): O=C(c1ccc2c(CN3CCOCC3)c[nH]c2c1)N1CCN(C2CC2)CC1
InChIKey: AHWJQRYTAKRHON-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity against human histamine H3 receptor
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 368.48, ALogP 1.92, HBA 4, HBD 1, PSA 51.81, QED 0.9
Compound (SMILES): O=C(c1ccc2c(CN3CCOCC3)c[nH]c2c1)N1CCN(C2CCC2)CC1
InChIKey: UMCSWOFKQMGQSD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity against human histamine H3 receptor
Measurement: Kd = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 382.51, ALogP 2.31, HBA 4, HBD 1, PSA 51.81, QED 0.88
Compound (SMILES): c1cc(Nc2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c2[nH]ncc2c1
InChIKey: PDKQWKZLHGNIBX-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 472.55, ALogP 3.51, HBA 9, HBD 3, PSA 103.46, QED 0.39
Compound (SMILES): c1cc(Nc2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c2cc[nH]c2c1
InChIKey: WZSPEUXTQGLMHA-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 471.57, ALogP 4.12, HBA 8, HBD 3, PSA 90.57, QED 0.39
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: VVDYUUICXHIODD-YKLVYJNSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [1,2-3H]-cortisone to cortisol by scintillation counting
Measurement: IC50 = 1157 nM (pChEMBL 5.940000057220459)
Descriptors: MW 485.71, ALogP 5.83, HBA 4, HBD 3, PSA 86.63, QED 0.32
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCN(CCO)CC3)ns2)n1
InChIKey: DBTKHWQDISTURA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 439.55, ALogP 1.74, HBA 10, HBD 3, PSA 110.5, QED 0.4
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCN(C)CC3=O)ns2)n1
InChIKey: CBSHCBWLXLXNRB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 423.51, ALogP 1.9, HBA 9, HBD 2, PSA 107.34, QED 0.5
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2ccnc(-c3ccc(OC(F)(F)F)cc3)c2)c1
InChIKey: XNTXVPMZYCOUIA-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 by electrophysiology
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 386.37, ALogP 5.52, HBA 3, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cncc(-c3ccc(C#N)cc3)c2)c1
InChIKey: VAOBPPDVUDDCKB-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 by electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.39, ALogP 4.49, HBA 3, HBD 1, PSA 65.78, QED 0.77
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CCN(C(=O)CC(C)C)CC3)C[C@H]2C1
InChIKey: RABIKHKBVSVPHT-ULJKERAFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 by cell-cell fusion inhibition assay
Measurement: IC50 = 2819 nM (pChEMBL 5.550000190734863)
Descriptors: MW 531.75, ALogP 4.56, HBA 5, HBD 0, PSA 69.64, QED 0.5
Compound (SMILES): CCC1=NN(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(OC)c(OCc2ccc(F)cc2)c1
InChIKey: QDKJOUWNQCQJQE-XKZIYDEJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 509.38, ALogP 6.37, HBA 4, HBD 0, PSA 51.13, QED 0.35
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)N=C2NC(=O)C(F)(F)F)cc1OCc1ccc(F)cc1
InChIKey: KKORDMLBVTZDMS-JAIQZWGSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 592.34, ALogP 5.6, HBA 5, HBD 1, PSA 80.23, QED 0.3
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](OC(=O)N1CC[C@@H](Nc4cc(C(F)(F)F)ccn4)C1)C(C3)C2
InChIKey: URHJIWIOXIKZOG-HSPRIFCFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11betaHSD1 in human platelet assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 452.48, ALogP 3.4, HBA 5, HBD 2, PSA 97.55, QED 0.73
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](OC(=O)N1CC[C@@H](Nc4ccc(C(F)(F)F)cn4)C1)C(C3)C2
InChIKey: MREFPLHQTKDQLT-HSPRIFCFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11betaHSD1 in human platelet assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 452.48, ALogP 3.4, HBA 5, HBD 2, PSA 97.55, QED 0.73
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(Cl)cc1
InChIKey: ARXGQLDPZZWOCY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 434.9, ALogP 5.5, HBA 6, HBD 0, PSA 65.22, QED 0.23
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCN(C)C)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: RBBNXICBBYZUEJ-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 15 mins by Ellman's method using acetylcholine as substrate
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 393.46, ALogP 3.03, HBA 5, HBD 0, PSA 44.04, QED 0.62
Compound (SMILES): CN1C(=O)[C@](c2ccccc2)(c2ccc(OC(F)F)cc2)N=C1N
InChIKey: KODRKDOVQWYORQ-KRWDZBQOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 331.32, ALogP 2.32, HBA 4, HBD 1, PSA 67.92, QED 0.93
Compound (SMILES): COc1ccc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1
InChIKey: RIWZSRFUUJMOEH-JOCHJYFZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 390.42, ALogP 2.93, HBA 5, HBD 1, PSA 80.81, QED 0.69
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CC3CCCCC3)c2)N=C1N
InChIKey: WUXAVDKYNWCPLF-RUZDIDTESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 437.49, ALogP 4.25, HBA 4, HBD 1, PSA 67.92, QED 0.73
Compound (SMILES): COCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: IXGXVDWUAASEAH-OAQYLSRUSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 399.4, ALogP 2.32, HBA 5, HBD 1, PSA 77.15, QED 0.78
Compound (SMILES): Cc1c(C(=O)NCCN2CCN(C)CC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: RSQYVFPUSJMCTF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 557.72, ALogP 3.74, HBA 6, HBD 2, PSA 100.67, QED 0.34
Compound (SMILES): CCC(CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c1ccc(O[C@@H]2CN(Cc3ccccc3)C[C@@H]2O)c(C)c1
InChIKey: YCPVKNYDGKOLNV-LYVYPOQBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antiandrogen activity against androgen receptor in androgen-dependent mouse SC3 cells assessed as inhibition of testosterone-induced cell proliferation by WST1 assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.71, ALogP 4.77, HBA 6, HBD 3, PSA 82.39, QED 0.31
Compound (SMILES): COc1cc(O)c(C)c(O)c1C(=O)/C=C/c1ccccc1
InChIKey: JUZVHLGKYJTCKP-CMDGGOBGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of oseltamivir-resistant Influenza A virus (A/California/08/2009(H1N1)) neuraminidase H274Y mutant expressed in human 293T cells after 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 26020 nM (pChEMBL 4.579999923706055)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 2, PSA 66.76, QED 0.67
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2cccc(CC(N)=O)c2)n1
InChIKey: ZJQYVSTVRXOFQL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to unphosphorylated p38alpha by fluoroprobe binding assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 460.37, ALogP 5.15, HBA 4, HBD 3, PSA 102.04, QED 0.49
Compound (SMILES): NC(=O)Cc1cccc(-n2nc(-c3ccccc3)cc2NC(=O)Nc2cccc(Cl)c2Cl)c1
InChIKey: VDMNSWVUAZIWIY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to phosphorylated p38alpha by fluoroprobe binding assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 480.36, ALogP 5.52, HBA 4, HBD 3, PSA 102.04, QED 0.34
Compound (SMILES): CNCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: VOWUIFRLUKZWRM-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 320.32, ALogP 3.19, HBA 4, HBD 1, PSA 61.6, QED 0.86
Compound (SMILES): CC(C)N1CCCN(C(=O)c2ccc3c(CN4CCOCC4)cn(C)c3c2)CC1
InChIKey: PWJXWSKGZAZFAG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity against human histamine H3 receptor
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 398.55, ALogP 2.57, HBA 5, HBD 0, PSA 40.95, QED 0.79
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc3c(CN4CCOCC4)cn(C)c3c2)CC1
InChIKey: ZKTOKPGIVUSURB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity against human histamine H3 receptor
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 384.52, ALogP 2.18, HBA 5, HBD 0, PSA 40.95, QED 0.81
Compound (SMILES): c1cc(Nc2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c2nn[nH]c2c1
InChIKey: JGQSHVPEBCAWDV-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 473.54, ALogP 2.91, HBA 10, HBD 3, PSA 116.35, QED 0.39
Compound (SMILES): CN(c1ccnc(Nc2cccc(S(C)(=O)=O)c2)n1)c1cccc2[nH]ncc12
InChIKey: JOABAWGYHATDTA-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 394.46, ALogP 3.27, HBA 7, HBD 2, PSA 103.87, QED 0.54
Compound (SMILES): CON[C@@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.Cl
InChIKey: TXODRZOEVMJUHR-RBEDFTQWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [1,2-3H]-cortisone to cortisol by scintillation counting
Measurement: IC50 = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 499.74, ALogP 6.57, HBA 4, HBD 2, PSA 75.63, QED 0.43
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCN(C)C(=O)C3)ns2)n1
InChIKey: RCXWNSABJSOAMF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 423.51, ALogP 1.9, HBA 9, HBD 2, PSA 107.34, QED 0.5
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCOC[C@@H]3CO)ns2)n1
InChIKey: SUJWLPAXHJVCKJ-HNNXBMFYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 426.51, ALogP 1.82, HBA 10, HBD 3, PSA 116.49, QED 0.43
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cncc(-c3ccc(F)cc3)c2)c1
InChIKey: XJXXETPSJSPVGG-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human NaV1.8 by electrophysiology
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 320.37, ALogP 4.76, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cncc(-c3ccc(Cl)cc3)c2)c1
InChIKey: RWENXESMVVFVNT-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human NaV1.8 by electrophysiology
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 336.82, ALogP 5.27, HBA 2, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): O=C(NCc1ccccc1)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: FWHXSLFSGPLDBM-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human NaV1.2 by electrophysiology
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 322.8, ALogP 4.33, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CN(CC(F)(F)F)C3)C[C@H]2C1
InChIKey: KHJSAQHDNAQQMO-RIKCKFAHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 by cell-cell fusion inhibition assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 501.6, ALogP 3.77, HBA 5, HBD 0, PSA 52.57, QED 0.58
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)N=C2OC(C)=O)cc1OCc1ccc(F)cc1
InChIKey: KAWXUCHBVGCOGL-UUYOSTAYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 539.36, ALogP 5.48, HBA 6, HBD 0, PSA 77.43, QED 0.31
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)N=C2COC(C)=O)cc1OCc1ccc(F)cc1
InChIKey: AYRNLHHSCOHYRO-FMCGGJTJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 553.38, ALogP 5.53, HBA 6, HBD 0, PSA 77.43, QED 0.27
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](OC(=O)N1CC[C@@H](Nc4cccc(C(F)(F)F)n4)C1)C(C3)C2
InChIKey: ZQNGHWKIWRZPIR-GUIVANKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11betaHSD1 in human platelet assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 452.48, ALogP 3.4, HBA 5, HBD 2, PSA 97.55, QED 0.73
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](Nc4ncccc4C(F)(F)F)C1)C(C3)C2
InChIKey: SBCGRJJTBCEEND-PIPWKQLISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11betaHSD1 in human platelet assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 452.48, ALogP 3.4, HBA 5, HBD 2, PSA 97.55, QED 0.73
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(Br)cc1
InChIKey: XTSDILRLMBNWMK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 479.36, ALogP 5.6, HBA 6, HBD 0, PSA 65.22, QED 0.21
Compound (SMILES): NC(=O)c1cc(-c2ccncc2F)[nH]c1-c1ccccc1
InChIKey: XLUUSCJMKRYKDU-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 281.29, ALogP 2.98, HBA 2, HBD 2, PSA 71.77, QED 0.77
Compound (SMILES): O=S(=O)(Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2)c1ccc2ccccc2c1
InChIKey: MAEKBOFLYVOEBZ-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 549.7, ALogP 5.64, HBA 6, HBD 2, PSA 87.22, QED 0.25
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCN(C)C)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: LGNFBCVMBVIXOU-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 15 mins by Ellman's method using acetylcholine as substrate
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 407.49, ALogP 3.42, HBA 5, HBD 0, PSA 44.04, QED 0.46
Compound (SMILES): CCN(CC)CCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: WGQJJEASPOENDD-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 15 mins by Ellman's method using acetylcholine as substrate
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 435.54, ALogP 4.2, HBA 5, HBD 0, PSA 44.04, QED 0.39
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OCCF)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N
InChIKey: IWNLEEUFYZWVMW-HSZRJFAPSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 422.44, ALogP 3.27, HBA 5, HBD 1, PSA 80.81, QED 0.62
Compound (SMILES): CN1C(=O)[C@](c2ccccc2)(c2ccc(OC(F)(F)F)cc2)N=C1N
InChIKey: TVFYWSHHVQUWML-INIZCTEOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 349.31, ALogP 2.62, HBA 4, HBD 1, PSA 67.92, QED 0.93
Compound (SMILES): COCCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: TZGLGDNNNMVJMI-JOCHJYFZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 413.42, ALogP 2.71, HBA 5, HBD 1, PSA 77.15, QED 0.58
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCO)c2)N=C1N
InChIKey: KMESKSVXSOFRDY-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 399.4, ALogP 2.05, HBA 5, HBD 2, PSA 88.15, QED 0.75
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(C)CC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: XLVPDWNIBPFSSK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 571.75, ALogP 4.13, HBA 6, HBD 2, PSA 100.67, QED 0.29
Compound (SMILES): CSc1nc(Cl)c(C=O)c(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: MUAUPRCYHAFHOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay
Measurement: Kd = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 386.89, ALogP 1.97, HBA 7, HBD 2, PSA 115.04, QED 0.32
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN(C)C)cc1)c1ccccc1
InChIKey: CTCRBAORDBWNPN-DQSJHHFOSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor in human HaCaT cells assessed as Smad phosphorylation by ELISA
Measurement: EC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 511.63, ALogP 4.24, HBA 5, HBD 2, PSA 84.99, QED 0.44
Compound (SMILES): CCNCc1ccc(N/C(=C2\C(=O)Nc3cc(C(=O)N(C)CC)ccc32)c2ccccc2)cc1
InChIKey: HXGCZFAFMWTKPO-QPLCGJKRSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor in human HaCaT cells assessed as Smad phosphorylation by ELISA
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 454.57, ALogP 4.82, HBA 4, HBD 3, PSA 73.47, QED 0.43
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: LMAUBLPXDXVPSK-DQSJHHFOSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor in human HaCaT cells assessed as Smad phosphorylation by ELISA
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 480.61, ALogP 5.35, HBA 4, HBD 3, PSA 73.47, QED 0.4
Compound (SMILES): CCc1cccc(NC(=O)Nc2cccn(Cc3ccccc3Cl)c2=O)c1
InChIKey: MYTRTEZPNKENOK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.86, ALogP 4.76, HBA 3, HBD 2, PSA 63.13, QED 0.67
Compound (SMILES): CC(C)c1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: WUUDGCDESQAUGH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 391.88, ALogP 3.34, HBA 5, HBD 1, PSA 95.05, QED 0.67
Compound (SMILES): CC(C)Cc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: CCLREQDWSPQTMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 405.91, ALogP 3.42, HBA 5, HBD 1, PSA 95.05, QED 0.64
Compound (SMILES): C=CCOc1ccc2c(c1)c(=O)c(Cc1cccc(C(=O)O)c1)c(C(=O)O)n2Cc1cc2c(cc1CC)OCO2
InChIKey: YPYVZNCHGXISOT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [125I]ET1 from human ETB receptor expressed in membranes
Measurement: IC50 = 1131 nM (pChEMBL 5.949999809265137)
Descriptors: MW 541.56, ALogP 4.89, HBA 7, HBD 2, PSA 124.29, QED 0.27
Compound (SMILES): O=c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)c[nH]1
InChIKey: WMXDIPVFXWNELM-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 by Hot Spot filtration binding assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 417.47, ALogP 2.46, HBA 7, HBD 1, PSA 84.75, QED 0.52
Compound (SMILES): CN1C(C)(C)CC(Nc2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1(C)C
InChIKey: FRMVCJCLNSUJSR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.64, ALogP 4.78, HBA 9, HBD 3, PSA 123.22, QED 0.39
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: RMIVRCBSQPCSCQ-BDANYOJNSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CE2 in human liver microsomes using fluorescein diacetate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by LC-UV analysis
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 484.72, ALogP 6.5, HBA 4, HBD 1, PSA 63.6, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccccc4)cc3)[nH]c2c1
InChIKey: DPUBIAZLOIDPEP-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 348.43, ALogP 4.3, HBA 3, HBD 1, PSA 62.82, QED 0.6
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)c1
InChIKey: QRWIMPDPKYXNEE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 422.51, ALogP 4.84, HBA 7, HBD 1, PSA 86.09, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)cc1C
InChIKey: DYZZPJSEGPFOAX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 422.51, ALogP 4.84, HBA 7, HBD 1, PSA 86.09, QED 0.43
Compound (SMILES): Cc1cc(C)cc(N(C(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)C2CNCCN2)c1
InChIKey: RUVCHKOAAPLXEB-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 506.63, ALogP 3.75, HBA 9, HBD 2, PSA 101.36, QED 0.35
Compound (SMILES): CC(C)(C)[Si](C)(C)Oc1ccc(/C(=N\NC(N)=S)c2cccc(Br)c2)cc1Br
InChIKey: ABKBJHPPUDBLDC-MOHJPFBDSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.4
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1cc(O)cc(Br)c1
InChIKey: PWIIBRZZZZNLFE-AQTBWJFISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.14, ALogP 3.5, HBA 3, HBD 3, PSA 70.64, QED 0.4
Compound (SMILES): O=C1C(Cl)=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: NLKNWYMKDBRUKK-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by time resolved-FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 494.76, ALogP 3.86, HBA 6, HBD 0, PSA 62.32, QED 0.6
Compound (SMILES): O=C1C(Cl)=C(N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: AWYUTIFSEYYTHF-QPJJXVBHSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by time resolved-FRET assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 476.79, ALogP 4.65, HBA 4, HBD 0, PSA 43.86, QED 0.59
Compound (SMILES): Cc1cnc(NC2CCN(C)CC2)nc1-c1c[nH]nc1C(C)C
InChIKey: DEQNZPVZBGIKEZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 3028 nM (pChEMBL 5.519999980926514)
Descriptors: MW 314.44, ALogP 2.8, HBA 5, HBD 2, PSA 69.73, QED 0.91
Compound (SMILES): Cc1[nH]nc(C(C)C)c1-c1ccnc(NC2CCN(C)CC2)n1
InChIKey: XVSGVXXZKSGHBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 314.44, ALogP 2.8, HBA 5, HBD 2, PSA 69.73, QED 0.91
Compound (SMILES): CC(C)c1n[nH]cc1-c1nc(NC2CCN(C)CC2)ncc1Br
InChIKey: UNGSBCKKKYIIJC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 2507 nM (pChEMBL 5.599999904632568)
Descriptors: MW 379.31, ALogP 3.26, HBA 5, HBD 2, PSA 69.73, QED 0.85
Compound (SMILES): O=C(N[C@@H]1CN2CCC1CC2)c1cccc2oc(N3CCOCC3)nc12
InChIKey: ORJWZBKFHYBQDC-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.43, ALogP 1.49, HBA 6, HBD 1, PSA 70.84, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncnc(NCc3ccccc3)c2[N+](=O)[O-])cc1
InChIKey: HHEHNTATPIXYKN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 400.42, ALogP 2.39, HBA 8, HBD 3, PSA 153.14, QED 0.4
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(C(=O)NCCN(CC)CC)cc1)c1ccccc1
InChIKey: AOWURAHNMNLYFX-DQSJHHFOSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor in human HaCaT cells assessed as Smad phosphorylation by ELISA
Measurement: EC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 525.65, ALogP 4.44, HBA 5, HBD 4, PSA 102.57, QED 0.28
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2c(CN3CCOCC3)nc3ccccc32)ccc1Cl
InChIKey: RVICIOAWBPVVPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay
Measurement: Kd = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 448.93, ALogP 2.05, HBA 7, HBD 1, PSA 107.52, QED 0.58
Compound (SMILES): CSc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: YSDZWUSFFLGBDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 395.89, ALogP 2.94, HBA 6, HBD 1, PSA 95.05, QED 0.53
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3cc(OCOC)ccc31)OCO2
InChIKey: GNUKWUWFLYQCGT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [125I]ET1 from human ETB receptor expressed in membranes
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 545.54, ALogP 4.31, HBA 8, HBD 2, PSA 133.52, QED 0.28
Compound (SMILES): c1cc(-c2cnc3c(-c4cn[nH]c4)cnn3c2)ccc1OCCN1CCOCC1
InChIKey: JRKYKAKARRYSSS-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 by Hot Spot filtration binding assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 390.45, ALogP 2.5, HBA 7, HBD 1, PSA 80.57, QED 0.54
Compound (SMILES): Nc1cc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)ccn1
InChIKey: HEPDAJRNJBNJAE-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 by Hot Spot filtration binding assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 416.49, ALogP 2.75, HBA 8, HBD 1, PSA 90.8, QED 0.52
Compound (SMILES): CN1CCCC1CCNc1ccc(OC(F)(F)F)c(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)c1
InChIKey: JVZPJOJXJIONKU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 530.56, ALogP 3.61, HBA 9, HBD 3, PSA 123.22, QED 0.4
Compound (SMILES): CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: WSQMWXPELJPVCY-XWEVEMRCSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of CE1 in human liver microsomes using 2-(2-Benzoyl-3-methoxyphenyl) benzothiazole as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by LC-UV analysis
Measurement: IC50 = 26260 nM (pChEMBL 4.579999923706055)
Descriptors: MW 498.75, ALogP 6.89, HBA 4, HBD 1, PSA 63.6, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)c(C)c1
InChIKey: IOQRDDFFTPPPRL-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 422.51, ALogP 4.84, HBA 7, HBD 1, PSA 86.09, QED 0.43
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)c1
InChIKey: LUEDZZAVDWTYCT-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.51, ALogP 4.84, HBA 7, HBD 1, PSA 86.09, QED 0.43
Compound (SMILES): CC(C)(C)[Si](C)(C)Oc1cc(Br)cc(/C(=N\NC(N)=S)c2cccc(Br)c2)c1
InChIKey: ZXEGBMMMBHALFV-MOHJPFBDSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.4
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1cccc(Br)c1O
InChIKey: LLROGRLFDHYAOS-PDGQHHTCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.14, ALogP 3.5, HBA 3, HBD 3, PSA 70.64, QED 0.4
Compound (SMILES): CN1CCN(C2=CC(=O)N(c3ccc(Cl)cc3)C2=O)CC1
InChIKey: OFBOOQQXKXQESS-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.77, ALogP 1.34, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): CN1CCN(C2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: ONAQJGRRARBKCY-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.23, ALogP 1.87, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cc1)c1ccccc1
InChIKey: RXAIRCMUTATKEJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of [3H]-cDPPO from human Ephx2 by cell-based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 408.38, ALogP 5.21, HBA 4, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)Cc3ccc(F)cc3)c2)[nH]1
InChIKey: IUCRTXMTGDSAKX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS-induced TNF-alpha release by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 436.49, ALogP 5.32, HBA 4, HBD 2, PSA 70.67, QED 0.4
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1cccc([N+](=O)[O-])c1
InChIKey: IGPIXGIGDVQTEE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 293.28, ALogP 3.4, HBA 4, HBD 1, PSA 85.13, QED 0.59
Compound (SMILES): CC[C@@H](Nc1ncnc2sc3c(c12)CCN(C(=O)/C=C/CN(C)C)C3)c1ccccc1
InChIKey: KYAUUVJZDKYWSC-UFUQCMIWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 435.6, ALogP 4.26, HBA 6, HBD 1, PSA 61.36, QED 0.56
Compound (SMILES): CC(C)c1n[nH]c(Br)c1-c1ccnc(NC2CCN(C)CC2)n1
InChIKey: UONTVBODKZAAKG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 1722 nM (pChEMBL 5.760000228881836)
Descriptors: MW 379.31, ALogP 3.26, HBA 5, HBD 2, PSA 69.73, QED 0.85
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: MKJQNJOYGXZGII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 5576 nM (pChEMBL 5.25)
Descriptors: MW 364.46, ALogP 2.54, HBA 7, HBD 3, PSA 94.65, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2ncnc(NCc3ccccc3)c2[N+](=O)[O-])cc1
InChIKey: NCRCFODDLVKZOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.47, ALogP 2.3, HBA 8, HBD 3, PSA 153.14, QED 0.35
Compound (SMILES): CSc1nc(NCc2ccccc2)c(C#N)c(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: WKOMSWJJHSMHTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 426.53, ALogP 3.07, HBA 8, HBD 3, PSA 133.79, QED 0.39
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(N/C(=C2\C(=O)Nc3cc(C(=O)N(C)CC)ccc32)c2ccccc2)cc1
InChIKey: CRLKMDIFJAUNGQ-ZIADKAODSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor in human HaCaT cells assessed as Smad phosphorylation by ELISA
Measurement: EC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 539.68, ALogP 4.78, HBA 5, HBD 3, PSA 93.78, QED 0.31
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CCN(C)C)cc1)c1ccccc1
InChIKey: LBZFXCHCPXGOBO-QPLCGJKRSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor in human HaCaT cells assessed as Smad phosphorylation by ELISA
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 454.57, ALogP 4.47, HBA 4, HBD 3, PSA 73.47, QED 0.44
Compound (SMILES): CCCCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: PCDPCZBDOISVRU-FLWNBWAVSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor in human HaCaT cells assessed as Smad phosphorylation by ELISA
Measurement: EC50 = 1065 nM (pChEMBL 5.96999979019165)
Descriptors: MW 508.67, ALogP 6.13, HBA 4, HBD 3, PSA 73.47, QED 0.24
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2nc3ccccc3[nH]2)ccc1Cl
InChIKey: IOGPBPHFHWRISB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 381.87, ALogP 2.84, HBA 5, HBD 2, PSA 105.91, QED 0.52
Compound (SMILES): CCCCOc1ccc2c(c1)c(=O)c(Cc1cccc(C(=O)O)c1)c(C(=O)O)n2Cc1cc2c(cc1CC)OCO2
InChIKey: KAAWXPGZQHJMQL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET1 from ETA receptor expressed in african green monkey CCL-81 cells monolayer
Measurement: IC50 = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 557.6, ALogP 5.51, HBA 7, HBD 2, PSA 124.29, QED 0.23
Compound (SMILES): CCN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
InChIKey: JKMYPJAZMANXBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 = 1215 nM (pChEMBL 5.920000076293945)
Descriptors: MW 516.53, ALogP 2.86, HBA 9, HBD 2, PSA 114.43, QED 0.51
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(NC4CCNC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: VDGKVVOABLGJEI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 488.47, ALogP 2.49, HBA 9, HBD 4, PSA 132.01, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccc(O)cc4)cc3)[nH]c2c1
InChIKey: FMHBOXDGWUJYGP-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 2326 nM (pChEMBL 5.630000114440918)
Descriptors: MW 364.43, ALogP 4.01, HBA 4, HBD 2, PSA 83.05, QED 0.58
Compound (SMILES): Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccoc2C)n1Cc1ccco1
InChIKey: NGPMXOPETZZJRD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.51, ALogP 4.84, HBA 7, HBD 1, PSA 86.09, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)c1C
InChIKey: MBJFVPCOAQXTIA-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.51, ALogP 4.84, HBA 7, HBD 1, PSA 86.09, QED 0.43
Compound (SMILES): COc1ccc(/C(=N\NC(N)=S)c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: AJHVVOQAFZABFE-CAPFRKAQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B after 5 mins by microplate reader analysis
Measurement: IC50 = 1424 nM (pChEMBL 5.849999904632568)
Descriptors: MW 391.45, ALogP 2.01, HBA 7, HBD 3, PSA 107.56, QED 0.37
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1ccc2c(c1)CCCC2
InChIKey: JCRWNIDRZCBRLP-FXBPSFAMSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.33, ALogP 3.91, HBA 2, HBD 2, PSA 50.41, QED 0.48
Compound (SMILES): O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1)c1ccccc1
InChIKey: GAWPXOIHRKJZND-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of [3H]-cDPPO from human Ephx2 by cell-based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 409.37, ALogP 4.6, HBA 5, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCc2c(sc3ncnc(N[C@H](CO)Cc4ccccc4)c23)C1
InChIKey: LKPVIEQHHLAMNE-YOCVDRLZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant
Measurement: IC50 = 4107 nM (pChEMBL 5.389999866485596)
Descriptors: MW 451.6, ALogP 2.71, HBA 7, HBD 2, PSA 81.59, QED 0.51
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cc2)n1
InChIKey: GNGCBEUJIURHCQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 363.47, ALogP 3.14, HBA 6, HBD 3, PSA 81.76, QED 0.65
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(Nc2ccccn2)n1
InChIKey: MWCLTBGMRCVKNT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 1069 nM (pChEMBL 5.96999979019165)
Descriptors: MW 280.34, ALogP 3.13, HBA 5, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): Cc1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: CDAAWCPGTNEIFE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 336.4, ALogP 1.72, HBA 7, HBD 3, PSA 94.65, QED 0.67
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CCN(C)C)cc1)c1ccccc1
InChIKey: KHPXUXMWUXXXLH-RQZHXJHFSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor in human HaCaT cells assessed as Smad phosphorylation by ELISA
Measurement: EC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 468.6, ALogP 4.82, HBA 4, HBD 2, PSA 64.68, QED 0.47