lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(Cc2cc(=O)n3nc(Nc4c5c(cc6c4CCC6)CCC5)nc3[nH]2)cc1
InChIKey: UQJMXWCQNCVAHW-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 422.49, ALogP 3.6, HBA 6, HBD 2, PSA 98.87, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)CNc2cccc(-c3cnc4[nH]ccc4c3)c2)cc1C(F)(F)F
InChIKey: SDEMURRBPBVFGE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) incubated in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 169.8 nM (pChEMBL 6.769999980926514)
Descriptors: MW 424.43, ALogP 5.61, HBA 3, HBD 3, PSA 69.81, QED 0.39
Compound (SMILES): Cc1ccc(-n2nc3c(=O)[nH][nH]c(=O)c3c2-c2ccccc2)cc1C
InChIKey: OUBRPDNJVSLJRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 332.36, ALogP 2.69, HBA 4, HBD 2, PSA 83.54, QED 0.59
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc(OCC(F)(F)F)c(C(F)(F)F)c2)CC1
InChIKey: WQVAMFCZEYPZSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 522.47, ALogP 4.99, HBA 4, HBD 1, PSA 57.7, QED 0.52
Compound (SMILES): N[C@@H]1CCCC12CCN(c1cnc3c(-c4cccc(Cl)c4Cl)n[nH]c3n1)CC2
InChIKey: AKZKUGUQZMUCJC-CQSZACIVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 417.34, ALogP 4.42, HBA 5, HBD 2, PSA 83.72, QED 0.64
Compound (SMILES): C[C@H]1CCC[C@]2(C)CC3OC(=O)C(CNCCCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)C3C=C12
InChIKey: PMRTUNMPWICIJZ-IHIAKBFJSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in presence of NAD+ by ELISA
Measurement: IC50 = 8.33 nM (pChEMBL 8.079999923706055)
Descriptors: MW 683.83, ALogP 4.62, HBA 7, HBD 2, PSA 124.7, QED 0.19
Compound (SMILES): COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(OC)c1OC
InChIKey: PSFFAYDLGJLXAU-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 423.43, ALogP 3.73, HBA 9, HBD 3, PSA 123.53, QED 0.41
Compound (SMILES): CC(Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)c1ccccc1
InChIKey: MDFPLFIABTYNSX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 493.61, ALogP 3.65, HBA 7, HBD 1, PSA 112.12, QED 0.23
Compound (SMILES): COc1nc(-c2cc(C)c(N[C@@H](C)c3cc(F)cc(F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: DIYNYEGNVUSOIR-HNNXBMFYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 (unknown origin) secretion
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 436.47, ALogP 4.8, HBA 7, HBD 1, PSA 77.75, QED 0.47
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NNCC)cc1)C(=O)Nc1ccccc1
InChIKey: SMSQNJXFQKRJOS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 368.48, ALogP 3.78, HBA 3, HBD 3, PSA 73.47, QED 0.59
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4ccc(F)nc4)ccc3C2=O)c1
InChIKey: OENYYMXIIDSLLD-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.4, ALogP 3.93, HBA 4, HBD 0, PSA 51.66, QED 0.65
Compound (SMILES): O=C(O)C(F)(F)c1cc(O)ccc1Oc1ccccc1Cl
InChIKey: WXTAOSJOJCRNLK-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membrane homogenates assessed as inhibition constant measured after 60 mins by TopCount scintillation counting method
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 314.67, ALogP 4.01, HBA 3, HBD 2, PSA 66.76, QED 0.89
Compound (SMILES): COc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3ccc4c(c3)c(S(N)(=O)=O)cn4C)c2c1
InChIKey: YTFKSJGHUQOYOQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 486.55, ALogP 4.3, HBA 6, HBD 2, PSA 116.31, QED 0.38
Compound (SMILES): COc1ccc(-c2nc(O[11CH3])nn2-c2ccc(OC)cc2)cc1
InChIKey: OBAICMYWONZOSZ-KTXUZGJCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 311.34, ALogP 2.96, HBA 6, HBD 0, PSA 58.4, QED 0.72
Compound (SMILES): CN(C)C(=O)CN1CCC(c2cc3c(-c4ccc(=O)n(C5CCOCC5)c4)ccnc3[nH]2)CC1
InChIKey: YHLSLEPMSDUFCE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 463.58, ALogP 3.01, HBA 6, HBD 1, PSA 83.46, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCn2nnc3ccccc32)c2cccnc2)cc1
InChIKey: BYWXQKBXORVZIJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 508.58, ALogP 4.88, HBA 7, HBD 1, PSA 106.15, QED 0.34
Compound (SMILES): Clc1cccc(Cn2ccc3c(N4CCCCC4)nc4ccccc4c32)c1
InChIKey: YFWWOSJDDOKKHQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorometric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 375.9, ALogP 5.88, HBA 3, HBD 0, PSA 21.06, QED 0.45
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(C(=O)NC(C)(C)C)cn1
InChIKey: NCUHRUDZAOKECU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to wild-type Androgen receptor (unknown origin)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 423.9, ALogP 4.73, HBA 6, HBD 1, PSA 92.83, QED 0.65
Compound (SMILES): CC1(C)CCc2c(sc(NC(=O)c3cccc(OCCOCCOCCOCCOCCOCCO)c3)c2C(=O)c2cnn(-c3ccc(Cl)c(C(F)(F)F)c3)c2)C1
InChIKey: WRSQITVEHKZTRC-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 838.34, ALogP 7.06, HBA 12, HBD 2, PSA 139.6, QED 0.06
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2[nH]c3ccccc3c2C(=O)Nc2ccc(CCCc3ccc(C(=O)O)cc3)cc2)c1
InChIKey: BLXYKSFKLCOMJD-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in CHO-K1 cells assessed as reduction in [33P] uptake preincubated with compound for 30 mins followed by [33P]O4 addition and measured after 30 mins by TopCount liquid scintillation counting method
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 773.93, ALogP 7.86, HBA 6, HBD 5, PSA 172.14, QED 0.05
Compound (SMILES): Cc1cc(N2CCCC2c2ccccc2)n2ncc(-c3ccccn3)c2n1
InChIKey: WNSBJNCXHRLWFJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 receptor expressed in CHO cells assessed as increase in ca2+ flux
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 355.45, ALogP 4.44, HBA 5, HBD 0, PSA 46.32, QED 0.54
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(-c5ccc(C(=O)N6CCOCC6)cc5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: USBWBRLHRGYCPG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR1 (398 to 822 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 10.46 nM (pChEMBL 7.980000019073486)
Descriptors: MW 537.62, ALogP 4.89, HBA 6, HBD 2, PSA 105.36, QED 0.29
Compound (SMILES): CC(C)Oc1ccc(C2CC(c3ccc(CN4CCC(C(=O)[O-])CC4)cc3)=NO2)cc1Cl.[Na+]
InChIKey: KUXQZKAGCJJXDZ-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 456.97, ALogP 5.29, HBA 5, HBD 1, PSA 71.36, QED 0.61
Compound (SMILES): N=C1N[C@H]2[C@H](CO)NC(=N)N3C[C@H](OC(=O)c4ccc(F)cc4Cl)C(O)(O)[C@]23N1
InChIKey: HLJJNNPHQAQLII-VEABSNGSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 428.81, ALogP -1.91, HBA 7, HBD 8, PSA 174.02, QED 0.2
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3C#N)c(C#N)c2)C(=O)C2CCCCC2)c1
InChIKey: GYKCYSOIGJXGKH-GHRIWEEISA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in CHO-K1 cells coexpressed with beta-galactosidase incubated for 3 to 16 hrs by PathHunter chemiluminescence based assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 546.67, ALogP 6.46, HBA 6, HBD 0, PSA 97.43, QED 0.24
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(N)=O)C(C)C)cc1
InChIKey: WZRXHNICEPCCDT-XUDIUTBUSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by ITC
Measurement: Kd = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1487.68
Compound (SMILES): N#Cc1ccc2c(c1)C[C@H](CO)N[C@@H]2c1cc(F)cc(Cl)c1
InChIKey: UOCQJHUNCIRIPU-NVXWUHKLSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 316.76, ALogP 2.95, HBA 3, HBD 2, PSA 56.05, QED 0.9
Compound (SMILES): CC(C)(C)NCC(=O)N1CCc2cc(NCc3ccc(F)cc3)ccc21
InChIKey: LEFPDFZTPWRJEV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.46, ALogP 3.72, HBA 3, HBD 2, PSA 44.37, QED 0.86
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3cncs3)c(F)c3[nH]ccc23)CC1
InChIKey: DAFDWROROCBUNJ-HDJSIYSDSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 417.51, ALogP 4.13, HBA 5, HBD 2, PSA 76.24, QED 0.57
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc4c(Sc5ccc(Br)cc5)ccc(c34)C2=O)C(=O)N1
InChIKey: ZWPSRSNOGHURLY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to wildtype Mcl-1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 495.35, ALogP 4.15, HBA 5, HBD 1, PSA 83.55, QED 0.55
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccsc3)cc2C)[C@H]1NC(C)=O
InChIKey: AICZKAYPDOZHJO-ISJGIBHGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 23.93 nM (pChEMBL 7.619999885559082)
Descriptors: MW 470.64, ALogP 4.67, HBA 5, HBD 3, PSA 87.66, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cc(OCCOC)ccc1Nc1ccc2c(C(=O)c3c(Cl)c(OC)cc(OC)c3Cl)c[nH]c2n1
InChIKey: HWBHDXLQYYVOKZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged FGFR4 (unknown origin) expressed in baculovirus infected sf21 insect cells incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 585.44, ALogP 6.01, HBA 8, HBD 3, PSA 123.8, QED 0.1
Compound (SMILES): O=C(Nc1ccccc1)c1cc2cccnc2n(CCCCF)c1=O
InChIKey: VOKIWDRENIKBBH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from recombinant human CB1 receptor expressed in CHO cells membrane incubated for 90 mins
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 339.37, ALogP 3.4, HBA 4, HBD 1, PSA 63.99, QED 0.7
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2cnn3CCCCC(=O)NO)o1
InChIKey: MMJNYIWYIYPYPL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 1827.5 nM (pChEMBL 5.739999771118164)
Descriptors: MW 330.35, ALogP 1.65, HBA 8, HBD 3, PSA 132.09, QED 0.36
Compound (SMILES): CCN(c1cc(Cl)cc(C(=O)NCc2c[nH]c(C)cc2=O)c1C)[C@H]1CC[C@H](N(C)C)CC1
InChIKey: BHAQDAXXYJDDMW-MEMLXQNLSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 459.03, ALogP 4.27, HBA 4, HBD 2, PSA 68.44, QED 0.65
Compound (SMILES): Cc1ccc(C(C#N)c2nc(SC(C)C)[nH]c(=O)c2C)cc1
InChIKey: CYWROWVUYCTUIN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 313.43, ALogP 3.54, HBA 4, HBD 1, PSA 69.54, QED 0.69
Compound (SMILES): CC(C)c1cc(C(=O)N2CC[C@@H](NC(=O)NC3CCCC3)C2)n[nH]1
InChIKey: KLLHJMCCTWKKTC-CYBMUJFWSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) incubated for 30 mins by HRTF assay
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 333.44, ALogP 1.99, HBA 3, HBD 3, PSA 90.12, QED 0.79
Compound (SMILES): O=C(NO)c1cccc(CN(C2CC2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c1
InChIKey: QPBAKYKWDPVPBO-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in insect Sf9 cells by EMSA analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.36, ALogP 2.85, HBA 4, HBD 2, PSA 86.71, QED 0.24
Compound (SMILES): CCOC(=O)c1cn(C[C@H](NC(=O)[C@@H](C)c2ccccc2)c2ccc(OCC3CCC3)cc2)nn1
InChIKey: RCGKORVLRAISSE-CYFREDJKSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 476.58, ALogP 4.29, HBA 7, HBD 1, PSA 95.34, QED 0.41
Compound (SMILES): Cc1ccc(CNc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1
InChIKey: UBYQQTKGIKPJMS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovirus expression system using TK as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 344.42, ALogP 4.33, HBA 5, HBD 3, PSA 78.52, QED 0.5
Compound (SMILES): O=c1[nH]cc(CCc2ccccc2Cl)[nH]c1=O
InChIKey: OMTQIRIWJDUYIN-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 250.69, ALogP 1.5, HBA 2, HBD 2, PSA 65.72, QED 0.81
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(O)O)NC(=O)c2nc(-c3ccccc3)sc2N2CCN(C)CC2)CC1
InChIKey: PHYDTCMVZYXYDG-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of tritium-labeled 2MeSADP from human P2Y12 expressed in CHO cells measured after 2 hrs by scintillation counting method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 622.68, ALogP 1.92, HBA 9, HBD 3, PSA 155.85, QED 0.26
Compound (SMILES): OCCCCCCCCc1ccc(CN2CCCC2)c(O)c1
InChIKey: VRQQAIWQGVYCKZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human serum by Ellman's method
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 305.46, ALogP 3.86, HBA 3, HBD 2, PSA 43.7, QED 0.65
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCN(CCCN3CCCCC3)c3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: FXXUCVMJXTWLKE-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red from SNAP-tagged human V2 receptor expressed in HEK293 cells measured after 1 hr by HTRF assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 572.75, ALogP 7.34, HBA 4, HBD 1, PSA 55.89, QED 0.24
Compound (SMILES): C[C@@H]1COCCN1c1cc2n(n1)[C@H](C(C)(C)O)CNC2=O
InChIKey: PXOYLUIUXHDFDO-KOLCDFICSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human wild type N-terminal GST tagged VPS34 (1 to 887 end) expressed in baculovirus infected Sf21 insect cells using PI and Phosphatidylserine as substrate preincubated with compound for 20 mins followed by substrate addition measured after 90 mins in presence of ATP by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 294.36, ALogP 0.16, HBA 6, HBD 2, PSA 79.62, QED 0.81
Compound (SMILES): C=CC(=O)Nc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)c(OC)cc1N1C[C@@H](C)N[C@@H](C)C1
InChIKey: VHVSXXHFLYYFRB-KDURUIRLSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 666.61, ALogP 6.39, HBA 9, HBD 2, PSA 106.95, QED 0.2
Compound (SMILES): Nc1nccc(-c2sc(C3CNCCN3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIKey: AOVBCSSRPQUKKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal His-tagged human recombinant B-Raf V600E mutant (448 to 723 residues) expressed in Escherichia coli BL21 (DE3) by Lanthascreen assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 547.59, ALogP 3.3, HBA 9, HBD 4, PSA 134.92, QED 0.29
Compound (SMILES): Fc1c(-c2cccc3cccc(Cl)c23)ncc2c(N3CC4CCC(C3)N4)nc(OCC34CCCN3CCC4)nc12
InChIKey: FAKQXUSMRNQDHM-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: KRas G12D Surface Plasmon Resonance (SPR) Binding Assay: Table 1: Briefly, 1 L of 1.05× HBS-Mg buffer (262.5 mM Bioultra Hepes, pH 7.5, 157.5 mM NaCl, 105 mM MgCl2, 0.525 mM TCEP, 0.0305% Brij-35) was prepared and filter sterilized using a 0.22 μm bottle top filter. Approximately 50 mL of 1.05× HBS-Mg buffer was removed and saved for future dilutions. A 50 mL aliquot of DMSO (Sigma Aldrich DMSO Lot. #SHBK2079) was added and continued to stir for 10 minutes, creating the final 1.0× HBS-Mg buffer (250 mM Bioultra Hepes pH 7.5, 150 mM NaCl, 100 mM MgCl2, 0.5mM TCEP, 0.03% Brij-35).
Measurement: Kd = 71.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 559.09, ALogP 5.59, HBA 7, HBD 1, PSA 66.41, QED 0.34
Compound (SMILES): C=CCN1C(=O)/C(=N/NC(=O)Nc2ccc(S(C)(=O)=O)cc2)c2ccccc21
InChIKey: PEIIORGUXSENFJ-HEHNFIMWSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using arachidonoyl as substrate preincubated for 5 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 398.44, ALogP 2.15, HBA 5, HBD 2, PSA 107.94, QED 0.59
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1(c2ccc(-c3cnc(C(F)(F)F)cc3CO)cc2)COC1
InChIKey: KTZHBUHZJXHRMG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN gamma-stimulated human HeLa cells measured after 48 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 446.4, ALogP 4.31, HBA 4, HBD 2, PSA 71.45, QED 0.57
Compound (SMILES): N#C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CCCN1C(=O)c1cc2c(OC(F)F)cccc2[nH]1
InChIKey: WYQHKPOQGQWTIZ-DCGLDWPTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using TAMRA-SITSAVLQSGFRKMK-DABCYL-OH fluorogenic peptide as substrate preincubated or 30 mins followed by substrate addition by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.45, ALogP 1.91, HBA 5, HBD 3, PSA 127.32, QED 0.58
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1cccc(O)c1
InChIKey: BIDSJTFCLFZENE-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.26, ALogP 2.48, HBA 4, HBD 2, PSA 92.47, QED 0.66
Compound (SMILES): O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1Sc1ccc([N+](=O)[O-])cc1
InChIKey: LBAJRZDDUFBRKF-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease using Boc-Gly-Arg-Arg-7-amino-4-methylcoumarin as substrate incubated for 10 mins by fluorometric assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 452.47, ALogP 5.52, HBA 8, HBD 1, PSA 128.27, QED 0.3
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4cncc(OC)c4)c(C)c3c2)CC1
InChIKey: YMCRZNLISMOPNW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at gardiquimod stimulated human TRL7 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by gardiquimod stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 378.52, ALogP 3.95, HBA 4, HBD 2, PSA 53.18, QED 0.68
Compound (SMILES): NC(=S)c1ccc(C(=O)OCCCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIKey: IHAPRJBOWKJZEK-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from Sprague-Dawley rat liver Sigma 2 receptor incubated for 120 mins in presence of [3H]-(+)-pentazocine by liquid scintillation counting analysis
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 447, ALogP 3.89, HBA 5, HBD 2, PSA 75.79, QED 0.36
Compound (SMILES): CCCCN1CCN(CCC(=O)Nc2nc3c(C)cccc3s2)CC1
InChIKey: AXNBPJBIFWNNOJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChe using acetylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 360.53, ALogP 3.35, HBA 5, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H]2CCCN2)CSCC(=O)CSC[C@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC1=O
InChIKey: KYTAJAFLXCQARU-OUFUABJNSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK7 (30 to 253 residues) transfected in CHO cells assessed as inhibition constant using KHLY-pNA as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1095.31
Compound (SMILES): CC(C)c1ccc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCCN2CCCCC2)cc1
InChIKey: FJMDODIFGUSAAF-MHZLTWQESA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV GT1b recombinant NS3/4A protease using Ac-Glu-Glu-Val-Val-Ala-Cys-AMC as substrate and measured by fluorescence based assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 489.66, ALogP 5.02, HBA 3, HBD 4, PSA 89.26, QED 0.3
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSCc2cccc(n2)CSC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: RLNXIPQRAINUTR-YGBGOROFSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK5 (30 to 293 residues) transfected in CHO cells assessed as inhibition constant using Boc-VPR-AMC as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1168.33
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(C)c1cnc(Nc3cnn(C4CCNCC4)c3)nc1N2C
InChIKey: ZCMHJDURJOAFBQ-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of N-terminal GST-tagged wild type human NUAK1 expressed in Escherichia coli DH5alpha incubated for 30 mins in presence of gamma-[32P]ATP by cerenkov counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 418.51, ALogP 3.01, HBA 8, HBD 2, PSA 91.21, QED 0.68
Compound (SMILES): Cc1nc(N)sc1-c1ccc(N/C(N)=N/C(=O)NCC(C)CCCc2ccccc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: RANHYVDDWVKRSF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 450.61, ALogP 4.8, HBA 4, HBD 4, PSA 118.42, QED 0.29
Compound (SMILES): CC1(C)C(=O)N(C2CCCC2)c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc21
InChIKey: KHRMKYGWXAQORW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human N-terminal GST-tagged full-length CDK2/Flag-tagged cyclinE1 expressed in baculovirus expression system using eIF4E-binding protein-1 peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 407.54, ALogP 1.88, HBA 6, HBD 1, PSA 95.5, QED 0.82
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIKey: GGJLMRXWYSCPNW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 415.84, ALogP 4.17, HBA 5, HBD 2, PSA 92.67, QED 0.46
Compound (SMILES): Nc1nsc(-c2ccccc2)n1
InChIKey: WOZDQVLZCXNJPY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human wild type adenosine A2A receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 139000 nM (pChEMBL 3.859999895095825)
Descriptors: MW 177.23, ALogP 1.79, HBA 4, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): CC(C)c1[nH]n(-c2c(Cl)cccc2Cl)c2nc(Cc3ccc(OCCO)cc3)nc(=O)c1-2
InChIKey: VQNCIRRXQQTXEL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDk7 (unknown origin)
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 473.36, ALogP 4.45, HBA 6, HBD 2, PSA 93.03, QED 0.41
Compound (SMILES): COc1ccccc1Oc1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIKey: HDXFOBVPURMZAV-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 332.36, ALogP 4.5, HBA 5, HBD 2, PSA 72.06, QED 0.56
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC[C@@H](N)CC(C)C)cc2)ccn1
InChIKey: NTUDYGKBBUSAQU-KRWDZBQOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 327.43, ALogP 3.46, HBA 4, HBD 2, PSA 77.24, QED 0.82
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CN2CC/C(=C\c3ccccn3)C2=O)cc1
InChIKey: SVDAAFDDFFKASQ-XDJHFCHBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition for 1 hr in presence of ATP by fluoroscence based assay
Measurement: IC50 = 82.04 nM (pChEMBL 7.090000152587891)
Descriptors: MW 398.47, ALogP 3.73, HBA 4, HBD 2, PSA 88.32, QED 0.51
Compound (SMILES): O=C(NO)c1ccc(CN(C2CC2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: UVMTWKPGUFPPSP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in insect Sf9 cells by EMSA analysis
Measurement: IC50 = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 364.4, ALogP 2.3, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): CO[C@@H]1[C@H](O)CN(c2nccc(Nc3cc4c(C(C)C)ccc(N5C[C@H](CS(C)(=O)=O)[C@H]5C)c4cn3)n2)CC1(F)F
InChIKey: OXCAPCKBQKXXCL-JJMBJGOUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant human EGFR L858R/T790M (669 to end residues) double mutant expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 590.7, ALogP 3.59, HBA 10, HBD 2, PSA 120.78, QED 0.4
Compound (SMILES): O=C(Nc1cccc2c1OCCO2)c1ccccc1NS(=O)(=O)C1CC1
InChIKey: FMHSYZQDRFENFQ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 expressed in HEK293 cells in presence of BAM8-22 by Fluo4-dye based FLIPR assay
Measurement: EC50 = 9010 nM (pChEMBL 5.039999961853027)
Descriptors: MW 374.42, ALogP 2.61, HBA 5, HBD 2, PSA 93.73, QED 0.84
Compound (SMILES): COc1cccc(-c2cc(F)c([C@H]3C[C@H]3N)cc2F)c1
InChIKey: AAAJOLVNKDABOE-CZUORRHYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 275.3, ALogP 3.46, HBA 2, HBD 1, PSA 35.25, QED 0.93
Compound (SMILES): O=C(CCCCC/C=C\c1csc(Br)n1)NO
InChIKey: WLRUIAIHXAKVSH-XQRVVYSFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length his6/FLAG-tagged human recombinant HDAC1(1 to 482 residues) expressed in Sf9 insect cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 319.22, ALogP 3.37, HBA 4, HBD 2, PSA 62.22, QED 0.46
Compound (SMILES): Cc1c(Br)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCOCC3)cc12
InChIKey: OZWUJTSVDIXXNS-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to N-terminal his-TEV-Avi-tagged human recombinant SOS1 expressed in Escherichia coli assessed as inhibition constant incubated for 10 to 15 mins by HTRF displacement assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 442.36, ALogP 4.41, HBA 6, HBD 1, PSA 63.17, QED 0.65
Compound (SMILES): CN1CC2(CC(n3cc(Nc4nc(NC5(C)CC5)c5c(=O)n(C)ccc5n4)cn3)C2)C1
InChIKey: HRFWKBWFXMXLPG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant IRAK4 assessed as unphosphorylated KKARFSRFAGSSPSQSSMVAR peptide substrate measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 420.52, ALogP 2.5, HBA 9, HBD 2, PSA 92.9, QED 0.66
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: VLBBOLJDXZIPOG-NOYKIMNZSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin-3 using 2-(fluorescein-5/6-yl-carbonylamino)-ethyl 2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1-3)-[alpha-L-fucopyranosyl-(1-2)]-beta-D-galactopyranosyl-(1-4)-beta-D-glucopyranoside by fluorescence polarization analysis
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 529.42, ALogP 2.4, HBA 10, HBD 2, PSA 154.66, QED 0.31
Compound (SMILES): O=C(Nc1nccs1)C(c1ccccc1)N1Cc2ccc(-c3ccc4[nH]ccc4c3)cc2C1=O
InChIKey: GRSCCESMUDSCTN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 464.55, ALogP 5.63, HBA 4, HBD 2, PSA 78.09, QED 0.35
Compound (SMILES): Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PPRLLXWENDHHFB-NNWMAJRVSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant full-length DNMT1 expressed in Sf9 cells assessed as inhibition of methylated dI-dC formation using poly dI-dC and [Me-3H]SAM as substrate incubated for 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 634.65, ALogP -3.46, HBA 18, HBD 8, PSA 296.47, QED 0.09
Compound (SMILES): Fc1ccc(CNc2nc(Nc3cc(C4CC4)[nH]n3)c3ccc(C(F)(F)F)cc3n2)c(F)c1
InChIKey: DLSIYVCTRLSRIK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovirus expression system using TK as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 460.41, ALogP 5.88, HBA 5, HBD 3, PSA 78.52, QED 0.31
Compound (SMILES): Clc1ccc(Cn2cc(COc3ccc(Nc4ncnc5[nH]ccc45)cc3)nn2)cc1
InChIKey: DOEJFMVJOIMDQV-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 431.89, ALogP 4.57, HBA 7, HBD 2, PSA 93.54, QED 0.39
Compound (SMILES): CCn1cc(NC(=O)NCc2ccc(F)cc2)c2cc(-c3nc(CN4CCC(C)CC4)cs3)ccc21
InChIKey: YMNZSMDCUPSYNR-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition measured every 1 min for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 505.66, ALogP 6.48, HBA 5, HBD 2, PSA 62.19, QED 0.3
Compound (SMILES): NNC(=O)c1nc(-c2ccc(C(F)(F)F)nc2)cc(-c2cc3ccccc3o2)n1
InChIKey: ZIOBBXXSMMVFOD-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 399.33, ALogP 3.57, HBA 6, HBD 2, PSA 106.93, QED 0.31
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1csc(-c2ccc(O)cc2)n1
InChIKey: MQCZVACSHKSREX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 324.41, ALogP 4.1, HBA 4, HBD 1, PSA 53.43, QED 0.79
Compound (SMILES): Nc1ncc(-c2ccc(CN3CCC(N4CCOCC4)CC3)cc2Cl)nc1C(=O)NC12CCC(O)(CC1)CC2
InChIKey: RIGIHWPKCOSNDD-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) assessed as enzymatic activity by microfluidic mobility shift assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 555.12, ALogP 3.24, HBA 8, HBD 3, PSA 116.84, QED 0.5
Compound (SMILES): COc1nc(C(N)CC(C)C)nc2ccc(-c3cnco3)cc12
InChIKey: PHVBRMCYTZAOLR-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant human GST-Xa-tagged-AAK1 (30 to 330 residues) using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 312.37, ALogP 3.34, HBA 6, HBD 1, PSA 87.06, QED 0.78
Compound (SMILES): Clc1cccc(Cn2ccc3c(N[C@H]4CCOC4)nc4ccccc4c32)c1
InChIKey: DIVIEKZMNWLDJH-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R stably expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 1742 nM (pChEMBL 5.760000228881836)
Descriptors: MW 377.88, ALogP 5.09, HBA 4, HBD 1, PSA 39.08, QED 0.54
Compound (SMILES): O=C(Cc1ccccc1F)Nc1cccc(-c2ccccc2)n1
InChIKey: ZVNLQQFUWWFMJF-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 306.34, ALogP 4.07, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): C/C(=C\c1ccc2ccccc2c1)C(=O)Nc1ccc(F)cc1C(=O)O
InChIKey: LAIGVNOGWJFSOX-JLHYYAGUSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotate as substrate and UQ0 as co-substrate by DCIP dye based analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 349.36, ALogP 4.72, HBA 2, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): CN1CCC(n2cc(Nc3nc(NC4(C)CC4)c4c(=O)n(-c5cnn[nH]5)ccc4n3)cn2)CC1
InChIKey: MNLJSSFJNRETSW-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant IRAK4 assessed as unphosphorylated KKARFSRFAGSSPSQSSMVAR peptide substrate measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 461.53, ALogP 2.07, HBA 11, HBD 3, PSA 134.47, QED 0.39
Compound (SMILES): O=C(Nc1cccc(-c2n[nH]c(=S)o2)c1)c1ccc(OCc2ccccc2)cc1
InChIKey: HUVMGJMEWXAJOG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 activity in human A549 microsomal preparation using PGH2 as substrate preincubated for 15 mins followed by substrate addition for 1 min by RP-HPLC analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 403.46, ALogP 5.23, HBA 5, HBD 2, PSA 80.15, QED 0.43
Compound (SMILES): CC(C)NC(=O)c1cc(-c2ccccc2)[nH]n1
InChIKey: QXISDVIVHXPSKW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human wild type adenosine A2A receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 229.28, ALogP 2.21, HBA 2, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): CSc1ccc(CN(CCc2ccc(S(N)(=O)=O)cc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: IKCSRQYZULOBDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 572.82, ALogP 6.46, HBA 7, HBD 1, PSA 80.47, QED 0.14
Compound (SMILES): C1=CC2C=CC(CN3CCN(c4cccc5cn[nH]c45)CC3)=NC2C=C1
InChIKey: JYDWLECWMOFXIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DAPT from human 5-HT1A receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 345.45, ALogP 2.81, HBA 4, HBD 1, PSA 47.52, QED 0.93
Compound (SMILES): O=C(Cc1ccc(OC(F)(F)F)cc1)Nc1cccc(-c2nc3ccccc3o2)c1
InChIKey: CENLRVZOGLOLOC-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in human HEK293 cells assessed as inhibition of cAMP level incubated for 30 mins by cAMP-glo assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 412.37, ALogP 5.57, HBA 4, HBD 1, PSA 64.36, QED 0.47
Compound (SMILES): COc1c(/N=N\c2cccc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c2)cnc2ccccc12
InChIKey: YIQCWOGLRHLGOB-KRYSQPQISA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase using IGF1Rtide as substrate incubated for 40 mins and measured by ADP-Glo assay
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 562.6, ALogP 6.68, HBA 7, HBD 1, PSA 82.42, QED 0.25
Compound (SMILES): CN1C(=O)C(CCNc2cccnc2)COC12C=CC(=O)C=C2
InChIKey: CPVLVYBTHSBKOE-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 hr by filter binding method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 313.36, ALogP 1.38, HBA 5, HBD 1, PSA 71.53, QED 0.91
Compound (SMILES): Cc1nc(-c2cnc(NC(C)C)[nH]c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: UREZAFQRYNPCHA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 417.47, ALogP 3.55, HBA 8, HBD 2, PSA 110.61, QED 0.49
Compound (SMILES): CN1CC[C@@H](c2c(O)cc(O)c3c2OC(c2cccc(Cl)c2)CC3=O)[C@@H](O)C1
InChIKey: LLMVPGIWVUJSPH-GTDUKUAFSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 403.86, ALogP 3.24, HBA 6, HBD 3, PSA 90.23, QED 0.71
Compound (SMILES): N#Cc1ccc(-n2ccc(C(=O)Nc3ccc(F)cc3)n2)cc1C(F)(F)F
InChIKey: VTZPKERSVWKGEG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 374.3, ALogP 4.15, HBA 4, HBD 1, PSA 70.71, QED 0.7