lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)N1CCOc2c(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)ncnc21
InChIKey: DRIDCYVCUDESRG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804L mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.53, ALogP 4.76, HBA 8, HBD 3, PSA 117.44, QED 0.51
Compound (SMILES): CCCCN(c1nc2c(-c3cccn3C)cccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: VAMZJCBSILJDLK-OAQYLSRUSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as inhibition of chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by human chemerin addition by FDSS6000 analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 517.64, ALogP 7.05, HBA 7, HBD 1, PSA 88.66, QED 0.22
Compound (SMILES): CCC(=O)c1ccc(-c2cn(-c3ccc(CCN4CCc5cc(OC)c(OC)cc5C4)cc3)nn2)cc1NC(=O)c1cccc(OC)n1
InChIKey: PHKQLPGNXYCFCB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 in human MCF7/Topo cells assessed as accumulation of substrate Hoechst 33345 stain measured after 2 hrs by fluorometric microplate reader assay
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 646.75, ALogP 5.8, HBA 10, HBD 1, PSA 120.7, QED 0.17
Compound (SMILES): Cl.NCCOC(=O)SCc1ccc(Cl)cc1Cl
InChIKey: DFOAXBFQZWDHJN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-induced human A-431 cells assessed as reduction in kynurenine production using tryptophan as substrate measured after 24 hrs by microplate reader assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 280.18, ALogP 3.32, HBA 4, HBD 1, PSA 52.32, QED 0.86
Compound (SMILES): O=C(COc1ccc(C(=O)c2cc(Cl)ccc2Br)cc1)Nc1ccnc(F)c1
InChIKey: GUTKQUNMXLKSAR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG stably expressed in HEK293 cell membranes assessed as unlabelled dofetilide IC50 at 10 uM measured after 60 mins by microbeta liquid scintillation counting method (Rvb = 9.1 to 11.7 nM)
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 463.69, ALogP 4.89, HBA 4, HBD 1, PSA 68.29, QED 0.42
Compound (SMILES): C[C@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)N=C(N)S[C@@]2(S(C)(=O)=O)C[C@H]21
InChIKey: GFASAWMOOYRMJU-WYVHCHOOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 460.53, ALogP 3.6, HBA 7, HBD 1, PSA 109.2, QED 0.75
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc2c1C(=O)N(CC(F)(F)F)C2
InChIKey: KCBSUMCQPXLBJU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 422.41, ALogP 5.12, HBA 3, HBD 1, PSA 61.88, QED 0.5
Compound (SMILES): Cl.O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCNCC1
InChIKey: VXDIKKQXRSWVBJ-UFJWZKLXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant His-tagged human FLT3 expressed in baculovirus expression system using peptide substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 434.46, ALogP 2.01, HBA 8, HBD 3, PSA 121.13, QED 0.28
Compound (SMILES): OC1CCN(C2Cc3ccccc3C2)CC1
InChIKey: LDKZBNVNFNFMKR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.31, ALogP 1.61, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): O=[N+]([O-])CC(c1ccc2ccccc2c1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: FEAWFYZKBZKQGE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated 90 mins followed by CP55940 addition and measured after 60 mins by PathHunter assay
Measurement: EC50 = 2344 nM (pChEMBL 5.630000114440918)
Descriptors: MW 392.46, ALogP 6.4, HBA 2, HBD 1, PSA 58.93, QED 0.28
Compound (SMILES): O=C(CCl)Nc1cccc(C(=O)N2CC[C@H](c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1
InChIKey: XDXFTIIWLIQPOA-KRWDZBQOSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 499.96, ALogP 4.08, HBA 6, HBD 2, PSA 108.28, QED 0.35
Compound (SMILES): CC(C)CCOc1nc(N2CC[C@H](CC(=O)O)C2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIKey: KIKAPQLYTFDOQZ-JPAYEOGSSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 485.63, ALogP 3.48, HBA 6, HBD 3, PSA 111.99, QED 0.49
Compound (SMILES): Cc1cc2nc(CN)c(NCc3ccccc3)n2cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C.Cl
InChIKey: HDWCCHXNIIVCCW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Antagonist activity at PD1/PD-L1 (unknown origin) assessed as disruption of PD-1/PD-L1 complex by measuring PD-L1 dimerization measured after 2 hrs by HTRF assay
Measurement: IC50 = 1834 nM (pChEMBL 5.739999771118164)
Descriptors: MW 520.63, ALogP 6.04, HBA 7, HBD 2, PSA 83.04, QED 0.26
Compound (SMILES): COc1cc(C(=O)N2CC[C@@H](O)C(C)(C)C2)cc2nc(NCc3cccc(Cl)c3)oc12
InChIKey: LNGBGUWNXCTGIO-LJQANCHMSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 443.93, ALogP 4.33, HBA 6, HBD 2, PSA 87.83, QED 0.61
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIKey: QDGVJMITKNOVTP-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant LIMK1 (330 to 637 residues) (unknown origin) expressed in baculovirus infected insect cells using CFL1 as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by RapidFire mass spectrometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.47, ALogP 3.1, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): CCn1cc(-c2ccnc3[nH]ccc23)nn1
InChIKey: ZSZQVQMTHDDMRZ-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 213.24, ALogP 1.84, HBA 4, HBD 1, PSA 59.39, QED 0.71
Compound (SMILES): CS(=O)(=O)N1CCCC1CNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: SXEJGTMLSPHRPR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 480.1 nM (pChEMBL 6.320000171661377)
Descriptors: MW 477.32, ALogP 2.06, HBA 8, HBD 3, PSA 132.95, QED 0.25
Compound (SMILES): COc1ccc(Nc2ncc(C(F)(F)F)c(NC3CC3)n2)cc1OC
InChIKey: BQROJYIEHOOQBY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of recombinant human ULK1 (1-649) expressed in Sf9 cells using myelin basic protein as substrate by ADP-glo assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 354.33, ALogP 3.83, HBA 6, HBD 2, PSA 68.3, QED 0.82
Compound (SMILES): CN(C)CC/C=C/c1cccnc1
InChIKey: ZZHZSKGOOLOJFA-ZZXKWVIFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Agonist activity at alpha4beta2 nAChR in rat thalamic synaptosomes assessed as increase in 86Rb efflux
Measurement: EC50 = 732 nM (pChEMBL 6.130000114440918)
Descriptors: MW 176.26, ALogP 2.05, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(C3COC3)CC2)c2ccccc12
InChIKey: ZGAKAKFAYYKRBK-GOSISDBHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild-type EZH2 in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins followed by addition of [3H]-SAM measured after 2 hrs by Topcount scintillation proximity assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 492.62, ALogP 3.56, HBA 6, HBD 2, PSA 88.59, QED 0.53
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@@H](Cc4ccccc4)C(C)C)cc32)c(C)c1NC(=O)CCl
InChIKey: BQBMCRLBNZQCEW-YMSBRDKKSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 519.05, ALogP 5.3, HBA 3, HBD 4, PSA 103.09, QED 0.24
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cc1cc(=O)oc2cc(O)ccc12)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: LKHULGUQAALLGL-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV1 protease measured assessed as hydrolysis of fluorogenic substrate by FRET assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 623.68, ALogP 3.38, HBA 9, HBD 3, PSA 180.29, QED 0.11
Compound (SMILES): Fc1ccc2nc(Cc3c[nH]c4c(F)cccc34)[nH]c2c1
InChIKey: KEGHWZKIVCYYMV-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Modulation of PCSK9 in human HepG2 cells assessed as reduction in PCSK9 expression incubated for 24 hrs prior to compound washout followed by compound addition and measured after 24 hrs by ELISA
Measurement: EC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 283.28, ALogP 3.91, HBA 1, HBD 2, PSA 44.47, QED 0.58
Compound (SMILES): CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(COc2cccc3c(C(F)(F)F)cc(C)nc23)c1Cl
InChIKey: XXLHCSHDXFDLHN-SFHVURJKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma in human CD4+ T cells assessed as inhibition of IL17A secretion after 72 hrs by ELISA
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 576.42, ALogP 5.35, HBA 5, HBD 1, PSA 88.6, QED 0.43
Compound (SMILES): C/C(=N\NC(N)=S)c1nnn(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)c1C
InChIKey: RRKBFCHMSRWBJV-GIJQJNRQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by colorimetric analysis
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 436.55, ALogP 1.39, HBA 9, HBD 3, PSA 140.18, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)(C)C)[C@@H](C)O)C(C)(C)S
InChIKey: PCPYGHVGNBYMEY-OKIZOJHASA-N
Target: Golgi-associated PDZ and coiled-coil motif-containing protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HD26
Assay: Binding affinity to C-terminal His6 tagged CAL PDZ domain (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr using FAM-22 probe by fluorescence polarization based competition assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1645
Compound (SMILES): Brc1ccc([N+]2=Cc3ccccc3CC2)cc1.[Br-]
InChIKey: AJQPKXORYJXCOT-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) preincubated for 30 mins followed by substrate addition acetylthiocholineiodide measured after 40 mins by Ellman's method
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 287.18, ALogP 3.77, HBA 0, HBD 0, PSA 3.01, QED 0.7
Compound (SMILES): O=c1[nH]cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)c(=O)[nH]1
InChIKey: MTLJCKRPLWHNCD-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 471.44, ALogP 2.85, HBA 6, HBD 5, PSA 131.35, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: XNWQJSPBCYZFAU-NSHDSACASA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 439.46, ALogP 3.21, HBA 6, HBD 3, PSA 99.77, QED 0.58
Compound (SMILES): CNC(=O)CN(Cc1ccccc1OC)C(=O)c1c[nH]c(C(=O)N2CCCC2)c1
InChIKey: VBILBCHRQRVZMG-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 398.46, ALogP 1.65, HBA 4, HBD 2, PSA 94.74, QED 0.74
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N2CN(C(=O)C(C)C)Cc3cc(Cl)ccc32)CC1
InChIKey: ISLOXXPKCOGIIZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 440.98, ALogP 4.35, HBA 3, HBD 0, PSA 47.1, QED 0.7
Compound (SMILES): Cc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCC(Cl)CC2)n1
InChIKey: LPIHDDUMXQSQSN-HWKANZROSA-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 automated Qpatch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.83, ALogP 3.29, HBA 5, HBD 0, PSA 63.91, QED 0.57
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cccc(-c3ccc(F)cc3)c2)CC1
InChIKey: VQLRPZQZJBYNGY-QHCPKHFHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Arg-Arg-pNA as substrate measured after 60 mins by spectrophotometric assay
Measurement: Ki = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 463.53, ALogP 3.55, HBA 4, HBD 2, PSA 99.06, QED 0.53
Compound (SMILES): C[C@H](Oc1cc2cc(F)ccc2nc1N)c1cc(C(=O)O)ccc1-n1cccn1
InChIKey: RLHSJBBNQJKXEP-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by dofetilide fluorescence polarization binding assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 392.39, ALogP 3.98, HBA 6, HBD 2, PSA 103.26, QED 0.53
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5cnccc5[nH]4)c3c2)c1)C1CCCCC1
InChIKey: HWDUXQMOXBKBCE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 436.52, ALogP 5.69, HBA 4, HBD 3, PSA 99.35, QED 0.34
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(CCCCOc3ccc(Cl)cc3F)CC2)cc1
InChIKey: XWNGRCOGHSNGID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells assessed as inhibitory constant incubated for 60 mins by radioligand binding assay
Measurement: Ki = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 469, ALogP 6.14, HBA 4, HBD 0, PSA 24.94, QED 0.35
Compound (SMILES): CN(C)c1ccc(/C=C2/C(=O)Nc3ccc(NC(=O)CCN4CCOCC4)cc32)cc1
InChIKey: LATIEUULELUCDJ-RCCKNPSSSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 420.51, ALogP 2.91, HBA 5, HBD 2, PSA 73.91, QED 0.7
Compound (SMILES): COc1cccc(C(C(=O)NS(=O)(=O)c2ccccc2Br)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: SOKDBKAAMMSLOZ-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 756.7, ALogP 5.27, HBA 8, HBD 2, PSA 150.39, QED 0.21
Compound (SMILES): O[C@@H](CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1cccc(OC(F)(F)F)c1
InChIKey: QIQGKXQXUYGVIO-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 477.79, ALogP 5.86, HBA 5, HBD 2, PSA 67.27, QED 0.44
Compound (SMILES): C[C@](O)(Cn1cccn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: YXHLTTCHDQTCMP-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 1442 nM (pChEMBL 5.840000152587891)
Descriptors: MW 338.29, ALogP 2.16, HBA 5, HBD 2, PSA 90.94, QED 0.89
Compound (SMILES): C[C@H](O)c1nccn1Cc1cc(C#Cc2ccc(OCCCNC3COC3)cc2)on1
InChIKey: OXWIRLUKKTUJIR-KRWDZBQOSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate measured after 60 mins by Fluorescence plate reader analysis
Measurement: IC50 = 4.63 nM (pChEMBL 8.329999923706055)
Descriptors: MW 422.49, ALogP 2.13, HBA 8, HBD 2, PSA 94.57, QED 0.4
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCc1cn(CCNc2c3c(nc4ccccc24)CCCC3)nn1
InChIKey: CLNWLUWTLQVFCS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 667.8, ALogP 4.64, HBA 12, HBD 3, PSA 158.07, QED 0.14
Compound (SMILES): CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCCC2)n1
InChIKey: UHBFOFSFPSKTRS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Binding affinity to wild-type human partial length TAK1 (M1 to Q303 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 435.43, ALogP 1.64, HBA 5, HBD 2, PSA 107.63, QED 0.66
Compound (SMILES): COc1cc(OC)c2c(N3CCOC[C@H]3C)nc(-c3cc(C)c(OCCCCCC(=O)NO)c(C)c3)nc2c1
InChIKey: HKGDENCCLQSETC-HXUWFJFHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human His-tagged HDAC6 expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 101.7 nM (pChEMBL 6.989999771118164)
Descriptors: MW 538.65, ALogP 4.6, HBA 9, HBD 2, PSA 115.27, QED 0.21
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nnc3c(F)cccc3c2=O)cc1
InChIKey: NFHZMSKSZWDGLN-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 340.36, ALogP 2.12, HBA 5, HBD 1, PSA 76.88, QED 0.79
Compound (SMILES): Fc1cc(-c2c[nH]c3ncccc23)cc2cccnc12
InChIKey: OAJJRWPTDSPUPV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 263.28, ALogP 3.92, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): C#Cc1nc(Nc2ccc3c(c2)CN(C)C(=O)C3)nc2[nH]cnc12
InChIKey: FRXYVFRBVBUSFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant full length His-tagged NEK2 expressed in baculovirus expression system assessed as inhibition of substrate phosphorylation using peptide 11 as substrate measured after 30 mins in presence of 30 uM ATP by caliper EZ reader analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 318.34, ALogP 1.59, HBA 5, HBD 2, PSA 86.8, QED 0.7
Compound (SMILES): CN1CCNC(=O)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)cc1n3n2
InChIKey: NBDMXVHNQMFVTJ-RXVVDRJESA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of F protein in Respiratory syncytial virus A2 infected in HepG2 cells assessed as reduction in virus-induced cytopathic effect incubated for 4 days by XTT assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 536.61, ALogP 1.72, HBA 9, HBD 2, PSA 121.33, QED 0.48
Compound (SMILES): Cc1nnc(-c2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc2N[C@H](CO)c2ccccc2)o1
InChIKey: DTHDBWPUQXSBEE-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of recombinant human N-terminal GST-tagged HPK1 (1 to 346 residues) expressed in baculovirus infected Sf9 cells using NH2-fluorescein-RFARKGSLRQKNV-COOH as substrate incubated for 3 hrs in presence of ATP by by capillary electrophoresis method
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 472.51, ALogP 4.13, HBA 10, HBD 3, PSA 135.29, QED 0.34
Compound (SMILES): C#CC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: LGFAIWUEBNWVDP-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 373.28, ALogP 3.86, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)[C@@H](C)O
InChIKey: UMXCBOITVHCSTD-RXDIONOYSA-N
Target: Alpha-cobratoxin (SINGLE PROTEIN), Naja kaouthia
UniProt: P01391
Assay: Displacement of TAMRA-HAKTYMWDGWYMPTSH-NH2 from Naja kaouthia alpha-cobratoxin by fluorescence polarization assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 2052.33
Compound (SMILES): Cc1cccc(NC(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)n1
InChIKey: IINPMOXFQHGNBG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) incubated for 90 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.46, ALogP 4.14, HBA 5, HBD 3, PSA 91.68, QED 0.6
Compound (SMILES): Nc1ncc(-c2ccc(OCC(=O)O)cc2)cc1-c1ccc(Cl)cc1
InChIKey: TYUVOSCOPCOESA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 30 mins before Ser/Thr 07 peptide substrate and 10 uM ATP addition and further incubated for 90 mins by Z'-lyte assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 354.79, ALogP 4.11, HBA 4, HBD 2, PSA 85.44, QED 0.72
Compound (SMILES): c1cc(-c2ccc3ncn(-c4ccc5c(c4)OCO5)c3n2)ccn1
InChIKey: ANYGJOZNEQLSMZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to DYRK1A (unknown origin)
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 316.32, ALogP 3.21, HBA 6, HBD 0, PSA 62.06, QED 0.57
Compound (SMILES): Cc1ccc(-c2nc(CN3CCCC3)nn2C)cc1C
InChIKey: ZGLDKRBHRDJNNH-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma-2 receptor in human Jurkat cell membrane incubated for 1 hr by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 270.38, ALogP 2.69, HBA 4, HBD 0, PSA 33.95, QED 0.86
Compound (SMILES): COc1cc(-n2cccc2C(=O)N2CCSCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: BXDUOBQUMPJZQE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild-type ALK (unknown origin) incubated for 1 hr
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 614.15, ALogP 4.98, HBA 10, HBD 3, PSA 130.48, QED 0.24
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1OC
InChIKey: XINGJGMSNDJSNH-ACCUITESSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 408.5, ALogP 4.13, HBA 4, HBD 0, PSA 59.08, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)C5)c4)cc23)cn1
InChIKey: XHMCMYNTRDDSMY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.48, ALogP 4.12, HBA 6, HBD 2, PSA 96.03, QED 0.45
Compound (SMILES): CCC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccc(F)cc4OC)n3)cc2oc1=O
InChIKey: FDDRHWAVGSBKFR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 504.52, ALogP 4.57, HBA 9, HBD 1, PSA 106.79, QED 0.29
Compound (SMILES): Cc1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCOC/C=C\C2
InChIKey: MRYQRIKEBQGVBJ-IHWYPQMZSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 442.45, ALogP 4.55, HBA 7, HBD 2, PSA 84.85, QED 0.54
Compound (SMILES): Cc1ccc(Cc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1
InChIKey: ATPDSSDINQDMAK-AWEZNQCLSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 404.44, ALogP 2.53, HBA 5, HBD 1, PSA 86.09, QED 0.83
Compound (SMILES): C[C@](O)(Cn1cc(F)cn1)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: QCAMABGFESMAGK-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 322.73, ALogP 1.94, HBA 5, HBD 2, PSA 90.94, QED 0.9
Compound (SMILES): CCC(Cn1nnc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)N(O)C=O
InChIKey: YSRPPOJZRAVWLV-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 433.51, ALogP 2.29, HBA 7, HBD 1, PSA 83.72, QED 0.27
Compound (SMILES): Cc1ccsc1C(=CCCN(C)[C@@H](CO)C(=O)NCc1ccc(Cl)cc1)c1sccc1C
InChIKey: HABCOXFZLVZQIL-QFIPXVFZSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of [3H]NO711 from mouse GAT1 expressed in HEK293 cells measured after 40 mins of incubation by LC-ESI-MS-MS method
Measurement: Ki = 87096.36 nM (pChEMBL 4.059999942779541)
Descriptors: MW 489.11, ALogP 5.51, HBA 5, HBD 2, PSA 52.57, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: KRCYBAXTBVSHLY-DLCHSWNNSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1225.52
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(O)CNCC3CC3)ccc12
InChIKey: QACSCIWDQNYQMM-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 393.48, ALogP 3.43, HBA 5, HBD 2, PSA 71.7, QED 0.55
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(-c4ccccn4)nc4ccccc34)CC1)O2
InChIKey: DLHYZWIDCNHHOE-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human C-terminal His-tagged ACC1 (1 to 2383 residues) expressed in baculovirus infected Sf9 insect cells preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-glo luminescence assay
Measurement: IC50 = 13.84 nM (pChEMBL 7.860000133514404)
Descriptors: MW 495.58, ALogP 4.89, HBA 7, HBD 0, PSA 90.21, QED 0.39
Compound (SMILES): COc1ccc(C(=O)c2cnc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)s2)cc1
InChIKey: YWYZUDOXUWNVGE-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells coexpressing HS-YFP preincubated for 24 hrs followed by forskolin and genistein addition for 30 mins by fluorescence based assay
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 422.46, ALogP 3.78, HBA 7, HBD 1, PSA 86.75, QED 0.61
Compound (SMILES): COc1cc(OC)c2c(N3CCOCC3)nc(-c3cc(C)c(OCC(=O)NO)c(C)c3)nc2c1
InChIKey: FWRXIUUANKEUOZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human His-tagged HDAC6 expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 468.51, ALogP 2.65, HBA 9, HBD 2, PSA 115.27, QED 0.4
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)c(Cl)cnc2[nH]1
InChIKey: UMQZXIBYYVVVPH-IBGZPJMESA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 463.93, ALogP 2.76, HBA 6, HBD 2, PSA 108.28, QED 0.43
Compound (SMILES): CN(C)c1ccnc(CNCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIKey: CYXNSZWTLALZKY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using FAM-labeled RHKK(Ac) LM peptide as substrate incubated for 60 mins by electrophoretic mobility shift assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 453.66, ALogP 5.96, HBA 4, HBD 1, PSA 28.16, QED 0.24
Compound (SMILES): CC1(C)Oc2cnccc2-c2c1cc(C(N)=O)n2CCF
InChIKey: BIBOVMGNFAPEJA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Haspin Kinase Assay: The kinase assay relies on ADP-GloKM biochemical kinase assay (Promega). This is a luminescent kinase assay that measures ADP formed from a kinase reaction. Then ADP is converted into ATP, which is transformed into a light signal by Ultra-Glo Luciferase. The luminescent signal positively correlates with kinase activity. The assay measures the intrinsic ATPase activity (in the absence of peptidic substrate as phosphate acceptor).The enzyme was purchase from Invitrogen (PV5708) as the kinase domain of GST tagged recombinant human proteins.Assay conditions were as indicated by the kit manufacturers with the following adaptations:Assay buffer: 15 mM HEPES pH 7.4, 20 mM NaCl, 1 mM EGTA, 0.02% Tween 20, 10 mM MgCl2, 0.1 mg/ml BGGAssay volume: 20 μlIncubation time and temperature: 60 min at 30° C.Haspin concentration: 20 nMATP concentration: 150 μMTested compound: Serial 1:3 dilutionsFinal DMSO concentration in the assay: 1%Assays were performed in 384-well plates. The final read out was generated using an EnVision plate reader (Perkin-Elmer). Luminescent relative units are normalized against the control activity included for each compound (i.e., 100% Haspin activity, without compound) and the percentage of inhibition is calculated.
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 289.31, ALogP 2.25, HBA 4, HBD 1, PSA 70.14, QED 0.94
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(-c4ccc(Br)s4)cc3n2)cc1OC
InChIKey: TUPIWGXFGQTEAU-UHFFFAOYSA-N
Target: Far upstream element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AE4
Assay: Inhibition of 6xHis-tagged human FUBP1 expressed in HEK293T cells assessed as reduction in FUBP1 interaction with biotinylated NLC chip immobilized FUSE p21 oligonucleotide incubated for 21 hrs by SPR analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 484.3, ALogP 5.92, HBA 6, HBD 0, PSA 48.65, QED 0.36
Compound (SMILES): Cl.N[C@]1(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]2[C@@H](O)[C@@H]1CSc1ccccc1
InChIKey: LNXVTBIUHMGHCE-DIWPDKLISA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human recombinant mGlu2 receptor stably expressed in golden hamster AV12 cells co-expressing rat EAAT1 assessed as reduction in DCG IV-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 20 mins followed by incubation with cAMP-d2 conjugate and anti-cAMP cryptate for 1 hr by HTRF assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 323.37, ALogP 0.5, HBA 5, HBD 4, PSA 120.85, QED 0.58
Compound (SMILES): NC(=O)[C@@H]1C(C2CC2)=C[C@@H]2CN1C(=O)N2O[C@@H](F)C(=O)O
InChIKey: ZEICLMMMMGQHIK-BWVDBABLSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibition of Beta-Lactamase Enzymes: A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nitrocefin (SynGene, Bangalore, India) was used at 100 μM. Enzyme activity was monitored by the 490 nm absorbance increase upon nitrocefin hydrolysis. Assays were performed in clear polystyrene 384-well plates (Greiner Bio-One, Monroe, N.C.). Absorbance was measured for 1 hour at 30-s intervals using a Spectramax absorbance plate reader (Molecular Devices, Sunnyvale, Calif.). Measurement of beta-lactamase inhibition by INHIBITOR employed serial 3-fold dilutions of the inhibitor in assay buffer, ranging from 100 μM to 62.7 pM. A background absorbance progress curve for a control lacking enzyme and inhibitor was subtracted from each progress curve.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 299.26, ALogP -0.39, HBA 4, HBD 2, PSA 113.17, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Br)cc1)N[C@@H](CC1CC1)C(=O)Nc1cccnc1
InChIKey: ZRJMKPGPXKYTFK-INIZCTEOSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) assessed as increase in calcium mobilization by cellular based FLIPR assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 403.28, ALogP 3.77, HBA 3, HBD 3, PSA 83.12, QED 0.69
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2CCCC2)c1
InChIKey: FCBBWFAJOJDUFL-IBVKSMDESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 475.63, ALogP 5.14, HBA 4, HBD 2, PSA 82.53, QED 0.55
Compound (SMILES): COc1ccccc1-c1csc2cnc(Nc3ccc(NC(=O)[C@H]4CCCNC4)cc3)nc12
InChIKey: UDPSCVKNVATZTE-INIZCTEOSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) expressed in baculovirus expression system using tyrosine kinase peptide as substrate measured after 50 mins in presence of ATP by homogenous time resolved flourescence assay
Measurement: IC50 = 167.1 nM (pChEMBL 6.78000020980835)
Descriptors: MW 459.58, ALogP 5.05, HBA 7, HBD 3, PSA 88.17, QED 0.37
Compound (SMILES): N#Cc1cccc(NC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3cccc(F)c3)n2)c1
InChIKey: DIBQQLHNLQPZBJ-FNAHDJPLSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using phosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 460.47, ALogP 2.92, HBA 7, HBD 3, PSA 121.19, QED 0.54
Compound (SMILES): CNc1nc2c(-c3ccnc(OC)c3)cnn2cc1C
InChIKey: PFPBQDHLDQGUHW-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFbeta receptor 2 (unknown origin) using biotin-labelled TTLKDLIYDMTTSGSGSGLPLLVQRTIARTsubstrate in presence of [gamma33P] ATP measured after 50 min
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 269.31, ALogP 2.15, HBA 6, HBD 1, PSA 64.34, QED 0.79
Compound (SMILES): CC(O)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccc(F)cc12
InChIKey: UOPHOJBBUHVCIW-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) by Glosensor reporter gene assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 427.83, ALogP 3.7, HBA 7, HBD 3, PSA 117.85, QED 0.46
Compound (SMILES): CC1(C)CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(S(C)(=O)=O)ccc34)n2)C1
InChIKey: MJLQPTUXPJMBNG-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 467.52, ALogP 3.85, HBA 6, HBD 3, PSA 99.77, QED 0.54
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3[nH]ncc3c2)n1
InChIKey: FIGWQDHDUNOAHY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human p38alpha expressed in Escherichia coli assessed as incoporation of [33]Pi after 60 mins in presence of [gamma-33P]-ATP by microplate scintillation counter method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 398.45, ALogP 5.07, HBA 4, HBD 3, PSA 82.28, QED 0.39
Compound (SMILES): COCCn1cc(-c2nc(N[C@H]3CCCNC3)ncc2C(F)(F)F)c2ccccc21
InChIKey: QMZHENYYIFYXKE-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 419.45, ALogP 3.93, HBA 6, HBD 2, PSA 64, QED 0.63
Compound (SMILES): NC(=O)c1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)cc23)cn1
InChIKey: DDGITCXOHBVIFI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 455.52, ALogP 3.36, HBA 6, HBD 3, PSA 129.89, QED 0.41
Compound (SMILES): CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)NCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12
InChIKey: KDSWYNPXRVTAIR-ZWEIZTMOSA-N
Target: Interleukin-1 receptor-associated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y616
Assay: Inhibition of kinase tracer 236 binding to recombinant human full-length GST-tagged IRAK3 expressed in insect cells by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 828.97, ALogP 2.16, HBA 14, HBD 4, PSA 208.91, QED 0.11
Compound (SMILES): CNS(=O)(=O)c1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)[C@H](C)C2)cc1
InChIKey: LYUXYFPWODOAHD-WHPWKXGYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using cortisone in presence of NADPH regenerating-system incubated for 1 hr by ELISA
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 539.7, ALogP 2.37, HBA 7, HBD 3, PSA 114.87, QED 0.52
Compound (SMILES): COc1cccc(-c2ccc3c(NC(=O)c4cccc(NC(=O)CCl)c4)n[nH]c3c2)c1F
InChIKey: BTHCJMVMWFFHPR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 452.87, ALogP 4.81, HBA 4, HBD 3, PSA 96.11, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc3oc(=O)ccc3c2)cc1
InChIKey: RHIROIPIKQVRIJ-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV1 protease measured assessed as hydrolysis of fluorogenic substrate by FRET assay
Measurement: IC50 = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 578.69, ALogP 3.85, HBA 7, HBD 2, PSA 126.15, QED 0.24
Compound (SMILES): CN(C)C(=O)C(=O)NC12CCC(CC1)Cn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: XSLHBYNXGPKQRQ-UHFFFAOYSA-N
Target: Integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: T1QYY3
Assay: Binding affinity to wild type HIV1 integrase G140S/Q148H mutant
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 471.49, ALogP 0.62, HBA 7, HBD 3, PSA 133.63, QED 0.56
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)nc1N1CCCC1)Nc1cccc2c(=O)[nH]ccc12
InChIKey: ALFQQAHYZLKEDG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in CHO cells assessed as stimulation of calcium uptake by 45Ca2+ uptake assay
Measurement: EC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 431.42, ALogP 3.86, HBA 4, HBD 3, PSA 90.12, QED 0.59
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3ccc(Cl)c(Cl)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(C)c1ccc2ncsc2c1
InChIKey: HJFUZTRJZDWWPG-HWLDZIHSSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of recombinant human His6-tagged Galectin-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 582.44, ALogP 3.34, HBA 10, HBD 2, PSA 122.83, QED 0.33
Compound (SMILES): CN(Cc1cc(F)cc(F)c1)c1ccc2[nH]nc(/C=C/c3ccccn3)c2c1
InChIKey: HDMQHDILMFAMEX-FNORWQNLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 376.41, ALogP 5.04, HBA 3, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C#CCOc2ccc(Cl)c(Cl)c2)cc1O
InChIKey: TZYXUZJPLFAJSF-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FITC-HIF1alpha (556 to 574 residues) binding to PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 395.2, ALogP 2.34, HBA 5, HBD 3, PSA 108.75, QED 0.67