lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(-n2ncc3c(-c4cccnc4)ccnc32)cc1
InChIKey: PCQKGRFNKMPRFD-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 290.3, ALogP 3.62, HBA 4, HBD 0, PSA 43.6, QED 0.57
Compound (SMILES): CC1(C)COc2ccc(F)cc2CN(C2CCC2)c2ccc3ncc(n3n2)C(=O)N1
InChIKey: DPZSWBCFBHNRGJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin)
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 409.47, ALogP 3.33, HBA 6, HBD 1, PSA 71.76, QED 0.67
Compound (SMILES): C[C@@H]1OC(=O)/C(=C\CCCCCCCC/C=C2/C(=O)O[C@@H](C)[C@H]2O)[C@@H]1O
InChIKey: KCJDQTLZAGPZQB-FBPJLDJHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPAR-gamma in human BMMSC cells assessed as induction of adiponectin production in presence of IDX adipogenic induction medium and measured on day 5 by ELISA
Measurement: EC50 = 9190 nM (pChEMBL 5.039999961853027)
Descriptors: MW 366.45, ALogP 2.57, HBA 6, HBD 2, PSA 93.06, QED 0.37
Compound (SMILES): CC(C)n1nc(C(=O)NC2CC3CCC(C2)N3CC(C)(C)F)c2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIKey: WWAVZGDAVYHOPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 386.52, ALogP 4.09, HBA 4, HBD 1, PSA 50.16, QED 0.84
Compound (SMILES): O=C(c1ccc(CN(Cc2ccc(C(=O)C(F)(F)P(=O)(O)O)cc2)S(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)cc1)C(F)(F)P(=O)(O)O
InChIKey: HTFZNTFIXNYLQW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using OMFP as substrate by fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 816.33, ALogP 5.65, HBA 7, HBD 4, PSA 195.81, QED 0.09
Compound (SMILES): C[C@H]1[C@H](Nc2ncnc3[nH]ccc23)CCCN1C(=O)CNc1cc(Cl)cc(Cl)c1
InChIKey: HORBTILEDZCTEX-YVEFUNNKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of unphosphorylated BTK (unknown origin) in the presence of ATP by FRET assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 433.34, ALogP 4.17, HBA 5, HBD 3, PSA 85.94, QED 0.56
Compound (SMILES): COc1ccc(-c2cnnn2CC[C@H](N)Cc2cc(F)c(F)cc2F)cc1
InChIKey: MDTJJYMGFNLIBO-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 376.38, ALogP 3.33, HBA 5, HBD 1, PSA 65.96, QED 0.64
Compound (SMILES): COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCN(C(=O)CCCNC(=O)CCCC(=O)N(CC#N)S(=O)(=O)c3ccccc3)CC2)c(OC(C)C)c1
InChIKey: DGFDNIUVJLXQEX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to HDM2 (unknown origin)
Measurement: Kd = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 944.94, ALogP 7.41, HBA 10, HBD 1, PSA 182.02, QED 0.08
Compound (SMILES): C[C@@H](NC(=O)CCCC[C@H]1CCSS1)c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: KUSDMIVMZJMIPH-HIFRSBDPSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant PDE9A (181 to 506 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]-cGMP as substrate measured for 15 mins by liquid scintillation counter method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 435.62, ALogP 4.13, HBA 7, HBD 2, PSA 92.67, QED 0.48
Compound (SMILES): CC(C)(CC(=O)N1CCN(c2ccc(O)cn2)CC1)c1ccccc1
InChIKey: QKXKVJJLPPTDJE-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16798
Assay: Inhibition of His-tagged human recombinant ME3 (26 to 604 residues) using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 3 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 339.44, ALogP 2.8, HBA 4, HBD 1, PSA 56.67, QED 0.93
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1cnn(-c2cc(NCc3ccccc3)ncn2)c1
InChIKey: IYKSHLWMQUOLQF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) using histone as substrate in presence of ATP by luminescent ADP detection assay
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 386.42, ALogP 3.23, HBA 7, HBD 3, PSA 104.96, QED 0.44
Compound (SMILES): COc1ccc(COc2cccc3ccc(C(=O)NCc4ccc(C(=O)NO)cc4)nc23)cc1
InChIKey: JRPMIIFAHPIZMV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC or Boc-Lys(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 457.49, ALogP 3.87, HBA 6, HBD 3, PSA 109.78, QED 0.27
Compound (SMILES): NCC(c1csc2ccccc12)N1CCc2c(-c3cccnc3)csc2C1=O
InChIKey: DCMPROXQCXPUIR-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Displacement of [3H]spermidine trihydrochloride from N-terminal 6his tagged TEV fused human DHPS expressed in Escherichia coli BL21 (DE3) incubated for 120 mins in the presence of 14 uM NAD+ by radiometric assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 405.55, ALogP 4.72, HBA 5, HBD 1, PSA 59.22, QED 0.53
Compound (SMILES): OCCNCc1cc(Br)ccc1OCc1cc(F)c(F)cc1F
InChIKey: WNDGMADQNQLFGN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of USP28 (unknown origin) using Ub-Rho100 as substrate by calorimetric analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.2, ALogP 3.53, HBA 3, HBD 2, PSA 41.49, QED 0.56
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccccc3[C@]1(C)CCN2CCN(C)c1ccccc1
InChIKey: ZSVDVLXZLLJKLW-YFXJRYMSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from KOR receptor (unknown origin) assessed as inhibition constant in presence of D-Ala-N-MePhe-Gly-ol-enkephalin and D-Ala-DLeu-enkephalin
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.51, ALogP 4.35, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): Oc1cc(-c2nn(-c3ccc(Cl)cc3)c3nnc(-c4ccc(Cl)cc4)nc23)cc(O)c1O
InChIKey: SXWAGOLOPBEBJF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 466.28, ALogP 4.97, HBA 8, HBD 3, PSA 117.18, QED 0.32
Compound (SMILES): COc1ccc2c(=O)cc(-n3cnc4ccccc43)oc2c1
InChIKey: MLOIZQCBVBUYSH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 292.29, ALogP 3.14, HBA 5, HBD 0, PSA 57.26, QED 0.57
Compound (SMILES): CC(C)CN(c1ccccc1F)S(=O)(=O)c1ccc2c(c1)C(O)CC(C1CCOCC1)O2
InChIKey: JFSPFURHWCZMMC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 463.57, ALogP 4.29, HBA 5, HBD 1, PSA 76.07, QED 0.69
Compound (SMILES): Cn1c(NC2CCN(CCc3ccc(-c4nc(C(F)(F)F)no4)cc3)CC2)nc2ccccc21
InChIKey: VBXPPXDBYHPTHE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by Q-patch clamp assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 470.5, ALogP 4.76, HBA 7, HBD 1, PSA 72.01, QED 0.44
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnc(NC(=O)C2CCC2)c1
InChIKey: PKBMKQHUGHPUML-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 372.43, ALogP 4.13, HBA 4, HBD 2, PSA 83.98, QED 0.71
Compound (SMILES): O=C(OCCn1c([N+](=O)[O-])cnc1/C=C/c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2
InChIKey: XYLJRJCSCDRLIJ-ZZXKWVIFSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) incubated for 20 mins
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 490.3, ALogP 4.9, HBA 8, HBD 0, PSA 105.72, QED 0.26
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2nc(N3CCCC3)nc3c2COC3)CC1
InChIKey: LRHBNRQKRQZDTN-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate assessed as substrate cleavage by measuring concentration required for maximal response incubated for 5 days by fluorescence based assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 393.49, ALogP 2.38, HBA 6, HBD 0, PSA 61.8, QED 0.8
Compound (SMILES): O=C(O)/C=C/c1c(-c2ccc(Sc3ccccc3)cc2)c(-c2ccccc2)c2n1CCC2
InChIKey: ZJDCWFWIPZBPAP-ISLYRVAYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.56, ALogP 7.02, HBA 3, HBD 1, PSA 42.23, QED 0.33
Compound (SMILES): Cc1csc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccc7nc(C)sc7c6Cl)n[nH]c5n4)C[C@@H]32)n1
InChIKey: OKLKDPLBWBNFAN-IYPVNNRCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as substrate incubated for 30 mins followed by DiFMUP addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 523.09, ALogP 4.71, HBA 9, HBD 2, PSA 109.5, QED 0.35
Compound (SMILES): C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)OCc3ccc(Br)cc3)(CC1=O)C2
InChIKey: TXQMEZSXSBDBKA-FIVJYGDRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) by DAS-ELISA
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 487.48, ALogP 6.86, HBA 3, HBD 0, PSA 43.37, QED 0.44
Compound (SMILES): C[C@H]1CCN1c1nc2ncc(C(=O)N[C@H]3CCNC3=O)cc2cc1Cl
InChIKey: TYXOMAHVRFTKOQ-ZANVPECISA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 359.82, ALogP 1.5, HBA 5, HBD 2, PSA 87.22, QED 0.87
Compound (SMILES): CCC[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N1Cc2[nH]c3ccccc3c2C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CN)C(C)C)[C@@H](C)CC)C1=O
InChIKey: AAPRWZFIOAUINZ-AGAFZLDISA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Binding affinity to insulin regulated aminopeptidase (unknown origin)
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 852.05, ALogP 3.71, HBA 8, HBD 8, PSA 236.05, QED 0.06
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(N4CCOC(C(F)(F)F)C4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: RZMCLAATZNDNKS-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 523.32, ALogP 4.96, HBA 6, HBD 3, PSA 107.55, QED 0.45
Compound (SMILES): C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N6CCCC6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: RUARANHZULVSHC-BZRRHBBESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate reader method
Measurement: EC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 585.79, ALogP 7.46, HBA 5, HBD 0, PSA 72.91, QED 0.25
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(=O)O)C(=O)O
InChIKey: PXHULSQFDOIYFB-LFWIOBPJSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells after 45 mins in presence of 68Ga-labeled PSMA-10 by gamma counting assay
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 1042.15
Compound (SMILES): COC(=O)/C=C/c1ccc(OCCCCNc2cc3c([nH]c4ccccc43)c(-c3ccc(OC)cc3)n2)c(OC)c1
InChIKey: KXHABKGDRHMZLE-GZTJUZNOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (Ac)-AMC as substrate measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 551.64, ALogP 6.86, HBA 7, HBD 2, PSA 94.7, QED 0.1
Compound (SMILES): CCOC(=O)Cc1ccc(N/C=N/O)cc1
InChIKey: VGXYIUJFMKXXNJ-UHFFFAOYSA-N
Target: Cytochrome P450 4Z1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W10
Assay: Inhibition of CYP4Z1 in human HEK293T cells using Luciferin-BE as substrate incubated for 30 mins in presence of NADPH by luminescence based assay
Measurement: IC50 = 89.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 222.24, ALogP 1.62, HBA 4, HBD 2, PSA 70.92, QED 0.26
Compound (SMILES): C[C@]12CCC(=O)c3c1c(nn3C/C=C/c1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: LBMKCHPKESVQRU-MAJDWUNFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 899.5 nM (pChEMBL 6.050000190734863)
Descriptors: MW 428.58, ALogP 5.4, HBA 4, HBD 0, PSA 51.96, QED 0.66
Compound (SMILES): CN1CC2CCC(C1=O)N2c1ncc2[nH]nc(-c3cnn(CCN4CCOCC4)c3)c2n1
InChIKey: LSRBAFLNXOUPIC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant N-terminal His-Avi-tag human FGFR3 (447 to 761 residues) expressed in Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 437.51, ALogP 0.36, HBA 9, HBD 1, PSA 108.3, QED 0.61
Compound (SMILES): CCn1c(=O)c(C2CCN(C(C)=O)CC2)cc2c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)ncnc21
InChIKey: FJWIECNQTLEUJN-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of 6His-tagged SOS1 (unknown origin) mediated GST-tagged KRAS G12D activation preincubated for 15 mins followed by KRAS G12D addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 90.8 nM (pChEMBL 7.039999961853027)
Descriptors: MW 502.54, ALogP 4.31, HBA 7, HBD 2, PSA 106.14, QED 0.5
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)Cc4ccccc4[N+](=O)[O-])cc3)sc2c1
InChIKey: YDNQUTVDLFAROQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 403.46, ALogP 5.36, HBA 5, HBD 1, PSA 85.13, QED 0.36
Compound (SMILES): [2H]C1([2H])CC[C@@]2(COc3nc(N4CC5CCC(C4)N5)c4cnc(-c5cc(O)cc6ccc(F)c(C#C)c56)c(F)c4n3)C[C@@]([2H])(F)CN12
InChIKey: SCLLZBIBSFTLIN-CTQNCCGTSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction incubated for 3 hrs by HTRF analysis
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 600.65, ALogP 4.71, HBA 8, HBD 2, PSA 86.64, QED 0.32
Compound (SMILES): CCCCCCCNCC(O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: JJYHNIQKNWBWLD-MCUODEJNSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6W3
Assay: Inhibition of MraY in Escherichia coli K12
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 502.57, ALogP -2.49, HBA 12, HBD 7, PSA 201.52, QED 0.14
Compound (SMILES): CC1CCN(CCN2c3ccccc3Sc3ccccc32)CC1
InChIKey: CQBSXFADONYFTI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.49, ALogP 5.02, HBA 3, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(Cl)c3F)c3c(=O)n(C)cnc32)c(Cl)c(F)n1
InChIKey: IPDZTATYYQZXIC-LBPRGKRZSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 635.46, ALogP 2.97, HBA 10, HBD 3, PSA 151.61, QED 0.27
Compound (SMILES): O=C(O)/C=C/c1c(-c2ccc(SCc3ccccc3)cc2)c(-c2ccccc2)c2n1CCC2
InChIKey: WBDWQUMGBQZQKW-ISLYRVAYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 451.59, ALogP 7.16, HBA 3, HBD 1, PSA 42.23, QED 0.24
Compound (SMILES): C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)/C=C/c6ccccc6F)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: PICPQRCXHWIYKZ-KRRNQDAPSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate reader method
Measurement: EC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 636.8, ALogP 8.63, HBA 5, HBD 0, PSA 69.67, QED 0.18
Compound (SMILES): O=C(c1sc(-c2cccc(F)c2)nc1O)N1CCCCCO1
InChIKey: OZYWEUPJFWQEEM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 322.36, ALogP 3.21, HBA 5, HBD 1, PSA 62.66, QED 0.92
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1nnc(Sc2c(Cl)cncc2Cl)s1
InChIKey: LAJQURHKNUVBFS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 434.33, ALogP 5.19, HBA 7, HBD 1, PSA 80.66, QED 0.48
Compound (SMILES): O=C(Nc1cnccc1C(F)(F)F)c1ccnc(NC(=O)C2CC2)c1
InChIKey: KDUHTFCGEYDKBT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 350.3, ALogP 3.1, HBA 4, HBD 2, PSA 83.98, QED 0.89
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2ccccc2F)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccccc1
InChIKey: CWYSJCXIZMRPEZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 586.58, ALogP 5.02, HBA 8, HBD 2, PSA 142.61, QED 0.24
Compound (SMILES): C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N6c7ccccc7C=Cc7ccccc76)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: UVYURRWEWRRVFN-BNOJDONBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate reader method
Measurement: EC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 707.91, ALogP 10.69, HBA 5, HBD 0, PSA 72.91, QED 0.23
Compound (SMILES): COc1ccc2nc(-c3ccc(OS(=O)(=O)[O-])cc3)n(CCCCCCn3c(-c4ccc(OS(=O)(=O)[O-])cc4)nc4ccc(OC)cc4c3=O)c(=O)c2c1.[Na+].[Na+]
InChIKey: SZIOPIVGAAVZEV-UHFFFAOYSA-L
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using S-2366 as chromogenic substrate preincubated with enzyme for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 778.82, ALogP 5.08, HBA 14, HBD 2, PSA 215.44, QED 0.1
Compound (SMILES): CC(O)c1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2C)n1
InChIKey: UDIDCYOUTPBSEL-NFJWQWPMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) in human T cells in venous blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 550.49, ALogP 3.02, HBA 10, HBD 1, PSA 113.16, QED 0.48
Compound (SMILES): Cc1ccc(CN2CC=C(/C=C/c3ccc4cccc(O)c4n3)CC2)cc1.Cl
InChIKey: PCZSLBWYUAIDHX-LBEJWNQZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 356.47, ALogP 5.09, HBA 3, HBD 1, PSA 36.36, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H]1CSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(N)=O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)[C@@H](C)CC
InChIKey: AXUOIRLEFGBIDH-YQQUIGGJSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human albumin
Measurement: Kd = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 2224.53
Compound (SMILES): CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@H]3CC[C@H](NS(C)(=O)=O)CC3)CC2)C1)C(C)C
InChIKey: ADHHOUXZPBYYSU-YOCNBXQISA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Affinity Biochemical interaction: (Enzymatic assay) EUB0002767a MEN1
Measurement: Ki = 0.104 nM (pChEMBL 9.979999542236328)
Descriptors: MW 630.83, ALogP 4.68, HBA 8, HBD 1, PSA 107.97, QED 0.4
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H](C)NC1=O
InChIKey: DZWNRDSVKIOYNB-IYXPPYDQSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of full length recombinant human ADAMTS-4
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 1068.15
Compound (SMILES): Cn1c(C(=O)Nc2cccc(-c3ccc4c(c3)OCCO4)c2C#N)nc2c1CCNC2
InChIKey: BVDHGLDRMBILNY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 415.45, ALogP 2.63, HBA 7, HBD 2, PSA 101.2, QED 0.68
Compound (SMILES): CCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@@H]4C[C@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: NVVAHCDYBZXBLB-KKFUNUIHSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 961.26, ALogP 8.12, HBA 6, HBD 4, PSA 157.02, QED 0.06
Compound (SMILES): COc1ccc(Nc2ncnc3c2CC(=O)N3c2ccc(C)c(C)c2)cc1Cl
InChIKey: ZPHVQIGCAUSAIT-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 394.86, ALogP 4.72, HBA 5, HBD 1, PSA 67.35, QED 0.69
Compound (SMILES): Cc1ccc(-c2cs/c(=N\C(=O)c3cccs3)n2-c2ccccc2)cc1
InChIKey: ILTQKEHTCOIWSL-DQRAZIAOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 376.51, ALogP 5.32, HBA 4, HBD 0, PSA 34.36, QED 0.48
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccc(B(O)O)cc1
InChIKey: ZRDLANLCYCSUJP-QRVIBDJDSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotaxin (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 493.32
Compound (SMILES): O=c1c(Cc2c[nH]c3ccccc23)nccc2c1[nH]c1ccccc12
InChIKey: KGUBPZOIQSHIRX-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR (unknown origin)
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 325.37, ALogP 4.15, HBA 2, HBD 2, PSA 61.54, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccn(S(=O)(=O)c5ccccc5Cl)c4n3)cc2)CC1
InChIKey: RFCPPHAPBOHKPX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using TK as substrate incubated for 1 hr in presence of biotin/ATP by HTRF assay
Measurement: IC50 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 483, ALogP 3.82, HBA 8, HBD 1, PSA 83.36, QED 0.46
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3c(C)cccc3C)n2)cc(N2CCCC2=O)c1
InChIKey: BROONYGANMIBKM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.56, ALogP 3.74, HBA 7, HBD 2, PSA 106.26, QED 0.54
Compound (SMILES): O=C(NCCc1ccc(F)cc1)[C@@H]1CN(C(=O)[C@H]2CC[C@H](C(=O)N3C[C@@H](C(=O)NCCc4ccc(F)cc4)[C@H](C(=O)NCCc4ccc(F)cc4)C3)CC2)C[C@H]1C(=O)NCCc1ccc(F)cc1
InChIKey: IPYJKNQUBLHWAO-BPLZTPAFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 939.06, ALogP 4.93, HBA 6, HBD 4, PSA 157.02, QED 0.1
Compound (SMILES): COc1ccc(NCc2nc3ccccc3n2C(=O)c2ccccc2)cc1
InChIKey: CMLFLJYYVZMZEF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 357.41, ALogP 4.35, HBA 5, HBD 1, PSA 56.15, QED 0.58
Compound (SMILES): C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)CCC)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: FSAWTXYHNIRLIJ-VZTVURHLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate reader method
Measurement: EC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 558.76, ALogP 7.57, HBA 5, HBD 0, PSA 69.67, QED 0.26
Compound (SMILES): O=C(CCl)Nc1cccc(Oc2cc(NCc3c(F)ccc(F)c3F)ncn2)c1
InChIKey: BGAIRGVBPWONLF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human recombinant full-length MEK7 using JNK1 as substrate incubated for 30 mins followed by ATP addition measured after 1 hr by ADP Glo luminescent assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 422.79, ALogP 4.48, HBA 5, HBD 2, PSA 76.14, QED 0.43
Compound (SMILES): C[C@]12CCC(=O)C=C1C(c1ccccc1)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: SZVQCEURQIMGAG-UFYKXHCUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 199.99 nM (pChEMBL 6.699999809265137)
Descriptors: MW 360.5, ALogP 5.39, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): C[C@H]1CC1(C#N)c1ccc2cnn(-c3cc(N4CC5(C(C)(C)O)CC4C5)ncn3)c2c1
InChIKey: SLUJHOALFNZHBQ-NJLVJEJVSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged human LRRK2 G2019S mutant using LRRKtide peptide preincubated for 15 mins followed by substrate addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 414.51, ALogP 3.36, HBA 7, HBD 1, PSA 90.86, QED 0.7
Compound (SMILES): O=C1CN(Cc2cn(-c3ccccc3F)nn2)C2(CCCCC2)c2ccccc21
InChIKey: UYZZDYYJQBZWAP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 14.42 nM (pChEMBL 7.840000152587891)
Descriptors: MW 390.46, ALogP 4.26, HBA 5, HBD 0, PSA 51.02, QED 0.67
Compound (SMILES): CCc1c(-c2ccc(F)c(F)c2)cnc(N)c1-c1ccc(O)cc1
InChIKey: JORKWUJQYDEOAB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 326.35, ALogP 4.54, HBA 3, HBD 2, PSA 59.14, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: PUVFQUJUGWBNJA-QOFNKPOASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1008.25
Compound (SMILES): N=C(N)N[C@H]1CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CCNC(=O)CNC(=O)CNC1=O
InChIKey: XSPDUESCUCXBJJ-FHWLQOOXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease using PhAc-Leu-LysLys-Arg-AMC as substrate measured for 10 mins by fluorescence plate reader analysis
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 611.75, ALogP -3.9, HBA 9, HBD 11, PSA 288.54, QED 0.07
Compound (SMILES): Cc1ccncc1-c1ccnc2c1cnn2-c1nccs1
InChIKey: NILJZJWXIASHCA-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 293.36, ALogP 3.25, HBA 6, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CUIBLZJPGCPBGQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 435.51, ALogP 3.33, HBA 5, HBD 1, PSA 102.06, QED 0.66
Compound (SMILES): Cc1c(C2CC3(CNCCO3)C2)sc2[nH]c(-c3cn4ncnc4c4c3CCC4)c(C(C)C)c12
InChIKey: ZFTAKZHGZFJNOZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in human PBMC cells preincubated for 1 hr followed by GS-986 stimulation measured after 6 hrs by electrochemiluminescence immunoassay
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 461.64, ALogP 5.1, HBA 6, HBD 2, PSA 67.24, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CO)NC(=O)C1CCCN1)C(N)=O
InChIKey: ZZEFIZCWHLCWRV-CGRGJDSMSA-O
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to N-terminal His-tagged full length EED (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells assessed as dissociation constant incubated for 180 sec by ITC analysis
Measurement: Kd = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 632.83, ALogP -0.68, HBA 7, HBD 7, PSA 191.75, QED 0.08
Compound (SMILES): CC(O)(CCCO)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: VESWFQGLYZLSQW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 341.41, ALogP 2.53, HBA 4, HBD 3, PSA 81, QED 0.78
Compound (SMILES): CCn1c(=O)c2ccnn2c2ccc(C(=O)NCc3cnccc3C)cc21
InChIKey: IGWOFHVODINWMZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 361.41, ALogP 2.3, HBA 6, HBD 1, PSA 81.29, QED 0.6
Compound (SMILES): Cc1noc(C)c1-c1ccc2[nH]c(=O)cc(N3CCCCC3)c2c1
InChIKey: MXIMZZRBWSDGFZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1/2 (unknown origin) assessed as dissociation constant by DiscoveRx BROMOscan assay
Measurement: Kd = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 323.4, ALogP 3.79, HBA 4, HBD 1, PSA 62.13, QED 0.78
Compound (SMILES): Cc1cc(=O)n(C)c2cc(N3CCCCC3=O)ccc12
InChIKey: TVJZEYRKRPKMHK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) by Isothermal titration calorimetry
Measurement: Kd = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 270.33, ALogP 2.36, HBA 3, HBD 0, PSA 42.31, QED 0.8
Compound (SMILES): COCCCN1C2CCC1CC(c1nnc(-c3nn(C(C)C)c4ccccc34)o1)C2.O=C(O)C(=O)O
InChIKey: SPFLGQIVLQBKRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 409.53, ALogP 4.41, HBA 7, HBD 0, PSA 69.21, QED 0.54
Compound (SMILES): Cc1c(Cl)nc(C)n(C)c1=O
InChIKey: SRUSTJUEQQYMLE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrometry analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 172.61, ALogP 1.05, HBA 3, HBD 0, PSA 34.89, QED 0.55
Compound (SMILES): O=C(NCc1cccnc1)c1ccc2c(c1)n(Cc1ccc(OC(F)(F)F)cc1)c(=O)c1ccnn12
InChIKey: CELSIMSWLYRYGD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 493.45, ALogP 3.92, HBA 7, HBD 1, PSA 90.52, QED 0.39
Compound (SMILES): CC(Sc1ccncc1C(=O)N1CCOc2ccccc21)C(=O)O
InChIKey: PUSBSYAJLFYXKU-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 11120 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.39, ALogP 2.69, HBA 5, HBD 1, PSA 79.73, QED 0.86
Compound (SMILES): Cc1cn(-c2cncc(Cl)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: OEPNIHKANHUDFT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 389.86, ALogP 3.21, HBA 5, HBD 1, PSA 81.06, QED 0.74
Compound (SMILES): O=C(NCCF)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CC1
InChIKey: YDEHDOQCSDPEQW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 404.47, ALogP 3.04, HBA 6, HBD 2, PSA 93.21, QED 0.67
Compound (SMILES): CCN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2nc(-c3ccc(C)s3)no2)cc1
InChIKey: ZVQKPPCVSXIXMD-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using (7-methoxycoumarin-4-yl)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate incubated for 0.5 hrs followed by substrate addition and measured for 16 hrs by fluorescence microplate reader analysis
Measurement: IC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 449.55, ALogP 3.89, HBA 7, HBD 1, PSA 113.6, QED 0.55
Compound (SMILES): CCCC(CCC)Oc1ccc(-c2ccccc2-c2nn[nH]n2)cc1NC(=O)Nc1ccc(C)cc1
InChIKey: GWYRYMVYQSUKAK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) expressed in human HeLa cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 484.6, ALogP 6.83, HBA 5, HBD 3, PSA 104.82, QED 0.23
Compound (SMILES): O=c1cc(Cn2cc(COc3ccc(Cl)cc3Cl)nn2)occ1O
InChIKey: PVGSFBMATAJNQB-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 368.18, ALogP 2.87, HBA 7, HBD 1, PSA 90.38, QED 0.74
Compound (SMILES): COc1cc(F)c([C@H]2CCN(CC3CC3)C(=O)[C@@H]2NC(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIKey: POKZWNNAFIDSMX-DYESRHJHSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in CHO cells assessed as increase in calcium flux incubated for 50 mins by FLIPR calcium 5 dye based fluorescence assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 463.91, ALogP 4.54, HBA 3, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): NC(=O)c1ccc(NCc2cccc(N3CCNC(C(F)(F)F)C3)c2)nc1
InChIKey: YWYXAMUEUIQTTJ-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A873
Assay: Inhibition of Escherichia coli TrmD
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.39, ALogP 2.13, HBA 5, HBD 3, PSA 83.28, QED 0.74
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc(-c3cccc(O)c3)n2)cc1
InChIKey: SRQRNMBAVYYULG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 12.25 nM (pChEMBL 7.909999847412109)
Descriptors: MW 310.31, ALogP 1.82, HBA 6, HBD 3, PSA 100.27, QED 0.5
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)NCc1ccccc1)CCC2)c1cccnc1
InChIKey: AUZZBHCFILUJIL-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 82500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 377.47, ALogP 3.81, HBA 4, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2ccccc2N2CCC[C@@H](N)C2)n1
InChIKey: MYMNBTFRIULNEO-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 421.48, ALogP 3.47, HBA 6, HBD 2, PSA 93.37, QED 0.66
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5ncn(Cc6cccc(Cl)c6)c5c4)[nH]n3)cc2)CC1
InChIKey: ULMUAWPDZBNIEF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3-ITD mutant preincubated with enzyme for 20 mins followed by [gamma-33P]ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 540.07, ALogP 5.89, HBA 6, HBD 3, PSA 90.87, QED 0.24
Compound (SMILES): CC(C)(C)c1cc(Nc2cc(Cl)nc(Oc3ccc([N+](=O)[O-])cc3)n2)n[nH]1
InChIKey: QYSHZKMSMYCWCR-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin)
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 388.82, ALogP 4.59, HBA 7, HBD 2, PSA 118.86, QED 0.37
Compound (SMILES): Cc1ccc2cccnc2c1S(=O)(=O)Nc1ccccc1C#Cc1ccc(C(=O)O)nc1
InChIKey: NZNLHBUIPSPALM-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 443.48, ALogP 3.84, HBA 5, HBD 2, PSA 109.25, QED 0.46
Compound (SMILES): Cn1ccnc1S(=O)(=O)n1ncc2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: JZICYJBHKSJXED-DKSSEZFCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 464.5, ALogP 1.3, HBA 9, HBD 1, PSA 108.27, QED 0.62
Compound (SMILES): Cc1c(Nc2nccc3cc(CNCCO)cnc23)cccc1C1=CCCCC1
InChIKey: LJLVJVZWMANIBX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 388.52, ALogP 4.72, HBA 5, HBD 3, PSA 70.07, QED 0.51
Compound (SMILES): OCCCN1CC[C@@]2(CN=C(N3CCc4ccccc4[C@@H]3c3ccc(F)cc3)O2)C1
InChIKey: PBSQYMJOKFZSSX-LADGPHEKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 409.51, ALogP 2.99, HBA 5, HBD 1, PSA 48.3, QED 0.84
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(NC(COC)C(N)=O)c2C#N)cc1
InChIKey: FCPDYMDWIXUKDY-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 467.53, ALogP 4.15, HBA 7, HBD 2, PSA 123.15, QED 0.38
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2[C@H]1C(=O)O
InChIKey: CUKQMSYVQGXHKG-JVPBZIDWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme (unknown origin)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 396.44, ALogP 2.22, HBA 4, HBD 3, PSA 106.94, QED 0.63
Compound (SMILES): CS(=O)(=O)Oc1c(Cl)cccc1Cc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1
InChIKey: OCCLNCADJJLNAS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B (1 to 411 residues) expressed in Escherichia coli BL21 (DE3) using GNGDpYMPMSPKS as phosphopeptide substrate incubated for 30 mins by malachite green reagent assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 446.89, ALogP 1.16, HBA 7, HBD 2, PSA 130.08, QED 0.66
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(N3CCCC3C)cc2)[nH]c2ccc(Cl)cc12
InChIKey: OIWYLNVPMZPVEK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 395.93, ALogP 5.09, HBA 2, HBD 2, PSA 48.13, QED 0.63
Compound (SMILES): CCCCc1nc2c(N)nc(NCC3CCCCC3)cc2n1Cc1ccccc1
InChIKey: QXEGTCGMZZLLGC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 391.56, ALogP 5.4, HBA 5, HBD 2, PSA 68.76, QED 0.54
Compound (SMILES): Oc1ccc(-n2nc(-c3cc(O)c(O)c(O)c3)c3nc(-c4ccccc4)nnc32)cc1
InChIKey: JFUMGZKRFFPJKO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.39, ALogP 3.37, HBA 9, HBD 4, PSA 137.41, QED 0.33
Compound (SMILES): Clc1ccc2c(c1)c1cc(Cl)ccc1n2CCCN1CCOCC1
InChIKey: ZLGZTFGFDMPKQI-UHFFFAOYSA-N
Target: Plasma membrane ATPase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P05030
Assay: Inhibition of Saccharomyces cerevisiae H+ ATPase pma1 isoform assessed as ATP hydrolysis incubated for 30 mins by colorimetric method
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 363.29, ALogP 4.82, HBA 3, HBD 0, PSA 17.4, QED 0.66