lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)/C=C/CN1CCCCC1)C2
InChIKey: NDZRIMYMSBSRGK-BQYQJAHWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 604.21, ALogP 4.59, HBA 6, HBD 1, PSA 88.18, QED 0.25
Compound (SMILES): Cc1nc2ccccc2c2ccccc12
InChIKey: IFMDPNYROKZRER-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Agonist activity at human GPR3 expressed in HEK293 cells assessed as increase in cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 193.25, ALogP 3.7, HBA 1, HBD 0, PSA 12.89, QED 0.5
Compound (SMILES): O=C(Cn1c(=O)c2ccc(C(F)F)nc2n2ncc(C3CC3)c12)Nc1ccc(F)cn1
InChIKey: VEDYMWGCSRKJQB-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor transfected in CHO cells assessed as inhibition of alpha,beta-methylene ATP induced intracellular calcium level preincubated for 10 mins followed by alpha,beta-methylene ATP addition and measured immediately by bioluminescence based analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 428.37, ALogP 3.03, HBA 7, HBD 1, PSA 94.18, QED 0.53
Compound (SMILES): COc1ccnc2[nH]cc(C3=CCCN(C)C3)c12
InChIKey: LZVMEEZIJRBYQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A (unknown origin) expressed in HEK293T cells co-transfected with RLuc-fused Galphaq/GFP2/Gy9/Gbeta3 assessed as Gaq hetero trimeric G protein activation incubated for 30 mins using coelenterazine 400a as a substrate by BRET assay
Measurement: EC50 = 72.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 243.31, ALogP 2.29, HBA 3, HBD 1, PSA 41.15, QED 0.88
Compound (SMILES): Nc1nc(NC2CCOCC2)c2ccc(-c3cc[nH]n3)nc2n1
InChIKey: FKYFMCITOPWOGN-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-18 release incubated for 24 hrs
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.35, ALogP 1.59, HBA 7, HBD 3, PSA 114.63, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1ccc2[nH]c(C(=O)N3CCC(Nc4nccc(Oc5ccc(C#N)cc5)n4)CC3)cc2c1
InChIKey: UNBFKOZREYHFJT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using [2,8-3H]dGTP as substrate by fluorescence based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 531.6, ALogP 3.71, HBA 8, HBD 3, PSA 153.1, QED 0.33
Compound (SMILES): CCCCCNc1ccc(-c2ccccc2)cc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: NQIWJRMEXFERBN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by radioligand competition binding assay
Measurement: Ki = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 416.61, ALogP 6.65, HBA 2, HBD 2, PSA 41.13, QED 0.47
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1c[nH]nc1-c1cccc(Cl)c1)c1ccccc1
InChIKey: VAKYBOAKKXOKGV-INIZCTEOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to biotinylated human DCAF1 (1038 to 1400 residues) expressed in baculovirus infected in Sf9 insect cells assessed as dissociation constant measured for 60 secs by SPR analysis
Measurement: Kd = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 368.82, ALogP 3.08, HBA 3, HBD 3, PSA 100.87, QED 0.62
Compound (SMILES): CCOc1cncc(-c2ccc(NCC3(c4ccnc(NS(=O)(=O)C5CC5)n4)CCOCC3)cc2)n1
InChIKey: XYLQZOUXQQESDY-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 510.62, ALogP 3.4, HBA 9, HBD 2, PSA 128.22, QED 0.42
Compound (SMILES): O=C(CCl)NC1CCN(c2cnc(-c3ccccc3)c(-c3ccccc3)n2)CC1
InChIKey: MKWLNXUIWPRODH-UHFFFAOYSA-N
Target: S-phase kinase-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13309
Assay: Inhibition of Skp2 in human PC-3 cells treated with shRNA 5'-GGACCTATCGAACTCAGTTAT-3' incubated upto 48 hrs by Western blot analysis (Rvb = 4.8 +/- 0.5 microM)
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 406.92, ALogP 4.13, HBA 4, HBD 1, PSA 58.12, QED 0.65
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(C3CN(C)C3)c2)cc(C(F)(F)F)n1
InChIKey: AZDPSEDNWMOWHH-JTQLQIEISA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human KHK-C preincubated for 15 mins followed by substrate addition and measured after 20 mins in presence of ATP by Rapidfire MS analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 352.36, ALogP 2.44, HBA 6, HBD 0, PSA 50.08, QED 0.85
Compound (SMILES): C1=C(c2c[nH]c3cnccc23)CNCC1
InChIKey: JLAZVKIXONQXRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-LSD form 5-HT2A (unknown origin) expressed in Flp-In-T-Rex-293 membrane by Microbeta scintillation counting analysis
Measurement: Ki = 152.3 nM (pChEMBL 6.820000171661377)
Descriptors: MW 199.26, ALogP 1.94, HBA 2, HBD 2, PSA 40.71, QED 0.74
Compound (SMILES): COc1ccc2c(c1)C/C(=C\c1cccc(O)c1O)C2=O
InChIKey: YHMKPOGCNIBWIZ-KPKJPENVSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 67300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 282.3, ALogP 2.93, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(CC3CC3)c(=O)c2cc1F
InChIKey: WDGDUAVIAGTDLP-NTCAYCPXSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-biotin-labeled duplex forked-DNA as substrate incubated for 10 mins followed by substrate addition measured after 30 mins in presence of ATP by electrophoretic mobility shift assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 490.67, ALogP 6.38, HBA 5, HBD 1, PSA 50.16, QED 0.3
Compound (SMILES): CCn1c2ccc(OC(C)C)cc2c2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cn3)ccc21
InChIKey: XSHXWFDCDNXQLM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD (265 to 507 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 1 hr FRET assay
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 479.6, ALogP 4.72, HBA 6, HBD 1, PSA 90.29, QED 0.39
Compound (SMILES): COc1cc(-c2cnc3cc(NC(=O)C4CCOCC4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: JXJARIRMZQINMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of N-terminal GST-tagged wild type human SIK1 (1 to 783 residues) expressed in baculovirus-infected Sf21 cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 240.2 nM (pChEMBL 6.619999885559082)
Descriptors: MW 500.5, ALogP 3.87, HBA 7, HBD 2, PSA 103.19, QED 0.49
Compound (SMILES): CNC(=O)C(=O)CC[C@H](NC(=O)c1cc2c(Br)cccc2o1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIKey: CPHMRUIYWOQCPE-RSWGASPJSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant His6-tagged TG2 expressed in insect cells assessed as reduction in incorporation of dansylcadaverine into N,N-dimethylcasein measured for 30 mins by fluorescence assay
Measurement: IC50 <= 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 694.58, ALogP 3.13, HBA 8, HBD 4, PSA 168.61, QED 0.22
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(NC(=O)NCc1cc(Cl)ccc1OC)C2
InChIKey: SVVVMTRPSHFBEC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 451.98, ALogP 3, HBA 4, HBD 3, PSA 96.53, QED 0.57
Compound (SMILES): CN1CCN(CCNC(=O)c2cc(-c3ccccc3)nc3c2cnn3-c2ccc(Br)cc2)CC1
InChIKey: AQPUPBNASAOOIR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.45, ALogP 3.83, HBA 6, HBD 1, PSA 66.29, QED 0.42
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2CCCN([C@H]3CCOC3)C2)s1
InChIKey: IEQMWYUTDGVAMD-JKSUJKDBSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 531.04, ALogP 3.85, HBA 10, HBD 1, PSA 111.59, QED 0.46
Compound (SMILES): CCn1c2ccc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)cc2c2c(OC(C)C)cccc21
InChIKey: BCNOALNKTCXIAF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD (265 to 507 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 1 hr FRET assay
Measurement: EC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 478.61, ALogP 5.33, HBA 5, HBD 1, PSA 77.4, QED 0.37
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](C)C2CCN(C)CC2)ccc1NC(=O)c1ccsc1C
InChIKey: WJDOIQXRVHSNCC-OAHLLOKOSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 435.62, ALogP 3.63, HBA 5, HBD 2, PSA 78.51, QED 0.73
Compound (SMILES): CC(=O)N1CCc2c(C3CC3)cccc21
InChIKey: QXQOSRLVNUIBLJ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 201.27, ALogP 2.47, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): COc1ccccc1[C@H]1Nc2[nH]nc(C)c2[C@@H](O)[C@@H]1n1nnc2ccccc21
InChIKey: LJLRRWYJKVADTB-GUDVDZBRSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 376.42, ALogP 2.91, HBA 7, HBD 3, PSA 100.88, QED 0.51
Compound (SMILES): Cc1cc(N)nc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OCC45CCCN4CCC5)nc3c2F)c1C(F)(F)F
InChIKey: DBRWUXUKKXNIII-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-bound biotinylated-KRAS G12D mutant (1 to 169 residues) (unknown origin) assessed as suppression of SOS1-mediated nucleotide exchange by measuring reduction in KRAS G12D mutant-RAF RBD complex formation preincubated for 60 mins followed by SOS1 addition and further incubated for 60 mins and subsequent addition of KRAS G12D mutant-RAF RBD mixture measured after 30 to 60 mins by FRET assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 606.07, ALogP 5.34, HBA 8, HBD 2, PSA 92.43, QED 0.38
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC2([C@H]3CCOC3)CC2)s1
InChIKey: PHBJJTJOIUTGMZ-ZDUSSCGKSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 487.97, ALogP 4.17, HBA 9, HBD 1, PSA 108.35, QED 0.49
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1)=N[C@H]2CC(=O)Nc1ccc(/C=C/C(=O)NO)cc1
InChIKey: SKTBGPXTJPTFJR-IGVGMEOHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 492.54, ALogP 4.02, HBA 7, HBD 3, PSA 121.5, QED 0.21
Compound (SMILES): COC(=O)C(Cc1cc(OC)cc(OC)c1I)NC(=O)CNCc1ccccc1
InChIKey: OGMQDSKUQOBJFU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 512.34, ALogP 2.3, HBA 6, HBD 2, PSA 85.89, QED 0.38
Compound (SMILES): COc1ccc(C(=O)N[C@H](C)c2cccc3ccccc23)cc1N
InChIKey: SXKOMJNQUWFEGM-CYBMUJFWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.39, ALogP 3.92, HBA 3, HBD 2, PSA 64.35, QED 0.72
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: DEXNVWPGBNGGEW-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 462.53, ALogP 4.18, HBA 6, HBD 2, PSA 88.64, QED 0.43
Compound (SMILES): CC(C)c1cn(C[C@H](NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)C(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2CC(N)=O)C(C)(C)C)nn1
InChIKey: IGBJKQSUGOMLRU-OPJKSABVSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 using MOCAc-Pro-Leu-Gly-Leu-A2pr-(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 850.32, ALogP 1.28, HBA 11, HBD 6, PSA 264.88, QED 0.12
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1ccn(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3[nH]ncc23)c1
InChIKey: UBLPOTWSNXDLGU-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) pretreated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 3.371 nM (pChEMBL 8.470000267028809)
Descriptors: MW 579.71, ALogP 5.02, HBA 9, HBD 3, PSA 116.23, QED 0.22
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCCC(C(=O)NN)C1
InChIKey: DFDPXYSGNZZSRU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 79.89 nM (pChEMBL 7.099999904632568)
Descriptors: MW 508.02, ALogP 4.66, HBA 6, HBD 2, PSA 86.05, QED 0.29
Compound (SMILES): CC(C)Nc1nc(NCC(N)c2ccccc2)nc2c1cnn2C
InChIKey: NZYWGTQBDYYXEQ-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 325.42, ALogP 2.3, HBA 7, HBD 3, PSA 93.68, QED 0.64
Compound (SMILES): COc1cc2c(Cc3ccc4c(c3)CCN4S(N)(=O)=O)n[nH]c(=O)c2cc1OC
InChIKey: ZIUSKTOETOYWFY-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using cGAMP as substrate assessed as inhibition of cGAMP hydrolysis preincubated for 5 to 10 mins followed by substrate addition and measured after 90 mins by AMP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 416.46, ALogP 1.1, HBA 6, HBD 2, PSA 127.61, QED 0.64
Compound (SMILES): O=C(NN1CCCCC1)c1ccc(CNc2n[nH]c3ccccc23)cc1
InChIKey: JAUYTWRAVONHPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 9062 nM (pChEMBL 5.039999961853027)
Descriptors: MW 349.44, ALogP 3.31, HBA 4, HBD 3, PSA 73.05, QED 0.66
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cnc3c(Nc4ccc(S(=O)(=O)N5CCCC5)cc4)cc(N[C@H]4CC[C@H](N)CC4)nn23)c1
InChIKey: SLASCWRMZKEXMD-ALOJWSFFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 602.77, ALogP 4.31, HBA 9, HBD 3, PSA 137.96, QED 0.27
Compound (SMILES): CC(=O)/C=C1\Sc2ccc(O)cc2N1Cc1cccc(C)c1
InChIKey: PRCDPUXQFRMFMC-NVMNQCDNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RRRFRPASPLRGPPK as substrate incubated for 40 mins in presence of Mg/[gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 311.41, ALogP 4.24, HBA 4, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): C#CCN1C(=O)/C(=C/c2n[nH]c3ccccc23)NC1=S
InChIKey: OIJWAUAIXZPMNC-WQLSENKSSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR in human HepG2-Lucia AhR cells stably transfected with DRE by luciferase reporter assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 282.33, ALogP 1.25, HBA 3, HBD 2, PSA 61.02, QED 0.49
Compound (SMILES): CCC(=O)NC1CCN(c2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)CC1
InChIKey: UDIOQKSCPYKDFT-HTAPYJJXSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 498.6, ALogP 4.27, HBA 7, HBD 2, PSA 99.69, QED 0.56
Compound (SMILES): COc1ccc(C2(C(=O)N3CCC[C@@H]3C(=O)Nc3ccc4[nH]ccc4c3)CCCC2)cc1
InChIKey: YNMXMPZOXHCWGJ-HSZRJFAPSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human full length EP300 assessed as inhibition of H4 peptide acetylation using biotinylated H4 peptide as substrate in presence of Acetyl-CoA incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 431.54, ALogP 4.62, HBA 3, HBD 2, PSA 74.43, QED 0.62
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)CC(=O)N1Cc1ccccc1
InChIKey: RILOILNCNNDZSP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 445.95, ALogP 5.87, HBA 3, HBD 0, PSA 46.61, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1OCc1cn(CC(=O)c2ccc(Cl)cc2)nn1
InChIKey: WHOQOQSRSPWRIE-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 509.95, ALogP 3.58, HBA 8, HBD 2, PSA 124.44, QED 0.33
Compound (SMILES): C/C1=C\C[C@H](O)[C@H](C)[C@@H](C)OC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
InChIKey: ONEKFAPECJXSTI-RPRWACPASA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of IL-4 induced STAT6 signaling in human HepG2 cells harboring pRL-EF1alpha, pGL3-TK-7xN4 and TOPO-Stat6 plasmid assessed as luciferase activity incubated for 24 hrs
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 368.81, ALogP 2.76, HBA 6, HBD 3, PSA 104.06, QED 0.61
Compound (SMILES): CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(=O)N(C)C3CC3)c(OC)c2)cn1
InChIKey: NJMKEYLTIHAWEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 762.5 nM (pChEMBL 6.119999885559082)
Descriptors: MW 445.52, ALogP 4.16, HBA 7, HBD 0, PSA 74.41, QED 0.43
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccc5c(ccn5C)c4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: ZFFOQWCQWWHTIS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 601.11, ALogP 7.08, HBA 8, HBD 2, PSA 102.77, QED 0.17
Compound (SMILES): COc1cc(-c2cnc3cc(N4CC(N(C)C)C4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: JDNFAAUUFUBZKC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of N-terminal GST-tagged wild type human SIK1 (1 to 783 residues) expressed in baculovirus-infected Sf21 cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 112.9 nM (pChEMBL 6.949999809265137)
Descriptors: MW 471.51, ALogP 3.25, HBA 7, HBD 1, PSA 71.34, QED 0.54
Compound (SMILES): Cc1nn(-c2ccc(C(=O)O)cc2)c(O)c1Cc1ccccc1
InChIKey: XXFAZAVSEGUCQE-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of N-terminal 6His tagged KAT8 (173 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated histone H4 peptide and [3H]Acetyl-CoA as substrates preincubated for 20 mins followed by substrate addition and measured after 4 hrs by MicroBeta microplate counter analysis
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 308.34, ALogP 3.18, HBA 4, HBD 2, PSA 75.35, QED 0.78
Compound (SMILES): O=C(NCc1ccc2scnc2c1)[C@H]1CCCN(c2ncnc3nn(-c4ccc(C(F)(F)F)cc4)cc23)C1
InChIKey: LFURAXQVTFLOLB-KRWDZBQOSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 4034 nM (pChEMBL 5.389999866485596)
Descriptors: MW 537.57, ALogP 4.98, HBA 8, HBD 1, PSA 88.83, QED 0.34
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCCC(C(=O)NCc5ccc(F)cc5F)C4)ncnc3n2)cc1
InChIKey: JYCUTZNIOGCBCR-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 462.5, ALogP 3.93, HBA 6, HBD 1, PSA 75.94, QED 0.49
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)Nc1nc(C)c(C)s1
InChIKey: DJGWUBNPTFKRSO-DIFFPNOSSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: Inhibition of HspA1A (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.51, ALogP 4.02, HBA 4, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCc4ccc[n+](C)c4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: CMLCYONWUADPCG-UHFFFAOYSA-O
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 492.36, ALogP 4.59, HBA 5, HBD 3, PSA 108.19, QED 0.34
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2cccc(C(F)(F)F)c2)=C1C
InChIKey: QOTCOJVUJXIHSJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 481.9, ALogP 5.34, HBA 4, HBD 0, PSA 55.84, QED 0.5
Compound (SMILES): COc1cc2c(C(=O)N3CCC(F)CC3)cn(-c3ccc4occc4c3)c(=O)c2cc1OC
InChIKey: QQZJDTIIADDFES-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 450.47, ALogP 4.33, HBA 6, HBD 0, PSA 73.91, QED 0.46
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2COC(C)(C)C2)s1
InChIKey: AXLYVDAVPZSHMF-GFCCVEGCSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 475.96, ALogP 4.16, HBA 9, HBD 1, PSA 108.35, QED 0.53
Compound (SMILES): O=S(=O)(c1coc(C(F)(F)F)c1)N1CCC2(CCC(N3CC4(COC4)C3)C2)CC1
InChIKey: HMTALEAOMIPRIO-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of EBP derived from HEK293T cells using zymosterol-d5 as substrate preincubated for 30 mins followed by substrate addition measured after 4 hrs by LC-APCI MRM MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 434.48, ALogP 2.95, HBA 5, HBD 0, PSA 62.99, QED 0.73
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnc(Nc2cccnc2)n1
InChIKey: OAUZYEUYSSRWDJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 368.4, ALogP 3.93, HBA 6, HBD 2, PSA 92.69, QED 0.55
Compound (SMILES): COc1ccc(CNC(=O)CCCc2ccc(-c3cccnc3)s2)cc1
InChIKey: ZLLZZRRWTWGHMR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo4-AM based assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.49, ALogP 4.46, HBA 4, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2C[C@H](O)C2(C)C)s1
InChIKey: RBXHUDCOOILVNQ-HOTGVXAUSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 475.96, ALogP 3.76, HBA 9, HBD 2, PSA 119.35, QED 0.52
Compound (SMILES): C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc(-c4cnccn4)cc3F)ccc2[nH]1
InChIKey: BGHVQFSXTROGRY-HNNXBMFYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of 5x6His-tagged ENL YEATS domain (unknown origin) using biotinylated peptide H3K9cr (1 to 20 residues) preincubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 430.49, ALogP 4.4, HBA 5, HBD 2, PSA 86.8, QED 0.49
Compound (SMILES): O=C(Nc1cc(-c2nc3ccccc3[nH]2)[nH]n1)c1ccc(N2CCCC2)cc1
InChIKey: LGCOQKYSYVWXPM-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 372.43, ALogP 3.81, HBA 4, HBD 3, PSA 89.7, QED 0.51
Compound (SMILES): Fc1cc(-c2cncc3ccccc23)ccc1C(F)(F)F
InChIKey: HLIHDKYFRZTHEH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 1184 nM (pChEMBL 5.929999828338623)
Descriptors: MW 291.25, ALogP 5.06, HBA 1, HBD 0, PSA 12.89, QED 0.57
Compound (SMILES): O=C(NCc1ccc(C(=O)N2CCC(CNc3nonc3/C(=N/O)Nc3ccc(F)c(Br)c3)CC2)cc1)c1ccc2nccn2c1
InChIKey: YQAJFUAHLFDEQX-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) incubated for 60 mins by SpectraMax microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 690.53, ALogP 4.76, HBA 10, HBD 4, PSA 162.28, QED 0.07
Compound (SMILES): Nc1ccc2cc(OCCOCCn3cc(COc4ccc5nc(N)ccc5c4)nn3)ccc2n1
InChIKey: KSINOUZCQBUXCJ-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 471.52, ALogP 3.21, HBA 10, HBD 2, PSA 136.22, QED 0.29
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(N)=O)cc(-c3ccc(Oc4ccccc4)cc3)c2)cc1
InChIKey: HEQLYUVDYGWRAO-LFIBNONCSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 462.55, ALogP 5.88, HBA 3, HBD 2, PSA 81.42, QED 0.32
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(N)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: MUEFQHSUCVGKRN-BQVMBELUSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 359.35, ALogP -1.48, HBA 10, HBD 4, PSA 167.33, QED 0.44
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2
InChIKey: VYCGSIVULARDLE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal hexa his tagged TRKA (485 to 795 residues) (unknown origin) expressed in baculovirus expression system Sf9 cells using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 163.7 nM (pChEMBL 6.789999961853027)
Descriptors: MW 664.21, ALogP 6.9, HBA 8, HBD 2, PSA 115.44, QED 0.2
Compound (SMILES): c1ccc2c(c1)NC(c1cccnc1N1CCN(CCN3CCCC3)CC1)c1cccn1-2
InChIKey: XCAGGRGZXPTHKY-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Activation of recombinant SIRT6 (unknown origin) deacetylase activity using fluoro peptide as substrate by microplate reader analysis
Measurement: EC50 = 48550 nM (pChEMBL 4.309999942779541)
Descriptors: MW 428.58, ALogP 3.61, HBA 6, HBD 1, PSA 39.57, QED 0.67
Compound (SMILES): O=C1N/C(=N\c2ccccc2F)S/C1=C1\C(=O)Nc2ccc(Cl)cc21
InChIKey: UVNDJWNGZFNHKD-YPKPFQOOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by radiometric assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 373.8, ALogP 3.69, HBA 4, HBD 2, PSA 70.56, QED 0.75
Compound (SMILES): C=CCN1c2cccc3c2C(=Cc2cccnc21)N(C)C3=O
InChIKey: FQJSEODCJKONAP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD1 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 289.34, ALogP 3.3, HBA 3, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: VZUVCZLEASKZDM-UOTBZETRSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 using MOCAc-Pro-Leu-Gly-Leu-A2pr-(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 831.31, ALogP 2.5, HBA 8, HBD 6, PSA 234.17, QED 0.13
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3ccccc3[nH]2)n1)S(C)(=O)=O
InChIKey: UIYHYSTYCCJOJW-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of human SRPK1 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 409.48, ALogP 2.42, HBA 7, HBD 2, PSA 116.76, QED 0.5
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc1OCCCN1CCOCC1
InChIKey: QKJKOCQFEZTVJK-VMPITWQZSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of HIF-1 alpha transcriptional activity in human U-251 cells incubated for 24 hrs under hypoxia condition by luciferse reporter assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 479.57, ALogP 4.58, HBA 7, HBD 1, PSA 77.46, QED 0.32
Compound (SMILES): CN(C)C(=O)C(CCN(CCO)[C@@H]1C[C@H]1c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1
InChIKey: PTWUCXQTDONCCL-RRPNLBNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 477.05, ALogP 4.95, HBA 3, HBD 1, PSA 43.78, QED 0.45
Compound (SMILES): C=CC(=O)Nc1ccc(-c2nc(Nc3cc(C)[nH]n3)c3ccc(N4CCN(C)CC4)cc3n2)cc1
InChIKey: VXYSKFCQDLEGDW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant human Aurora A (1 to 403 residues) expressed in Escherichia coli using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 468.57, ALogP 3.95, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): COc1cc2c(NCc3c(C)cc(C)[nH]c3=O)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: CVWPNABDQLFDLZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human EZH2 using SAM as substrate incubated for 1 hr by microplate luminescence based HMT assay
Measurement: IC50 = 4.35 nM (pChEMBL 8.359999656677246)
Descriptors: MW 556.66, ALogP 4.66, HBA 8, HBD 2, PSA 95.61, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)Nc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)cc1OC
InChIKey: DKWQJJBTQFDTHK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 331.3 nM (pChEMBL 6.480000019073486)
Descriptors: MW 495.27, ALogP 3.88, HBA 8, HBD 4, PSA 143.13, QED 0.17
Compound (SMILES): C[C@@H]1COCCN1c1nc(-n2c(=O)[nH]c3ccccc32)nc2c(S(C)(=O)=O)csc12
InChIKey: VOXUPRGOCAFCIB-LLVKDONJSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 122.7 nM (pChEMBL 6.909999847412109)
Descriptors: MW 445.53, ALogP 1.95, HBA 9, HBD 1, PSA 110.18, QED 0.51
Compound (SMILES): Cn1ncc2cc(-c3cc(C(N)=O)ccc3OCC3CC3)ccc21
InChIKey: CBYQGWKFTBUFQM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.38, ALogP 3.13, HBA 4, HBD 1, PSA 70.14, QED 0.78
Compound (SMILES): c1ccc(CC2CCN(CCCc3ccc4[nH]ncc4c3)CC2)cc1
InChIKey: FWWJDWNCLKHIRQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L-M(TK-) cell membrane coexpressing GluN1a assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 333.48, ALogP 4.45, HBA 2, HBD 1, PSA 31.92, QED 0.72
Compound (SMILES): CCn1ccc2cc(Br)cc(C(Cc3ccc(F)cc3)n3ccnc3)c21
InChIKey: ACBDXTWPEHKMOI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 199.99 nM (pChEMBL 6.699999809265137)
Descriptors: MW 412.31, ALogP 5.59, HBA 3, HBD 0, PSA 22.75, QED 0.42
Compound (SMILES): C[C@@H](CN1CC(C(=O)N2CCN(c3ncc(Br)cn3)CC2)C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: IXJPNNGTKRMYKQ-LBPRGKRZSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of human recombinant N-terminal FLAG tagged PARP7 (400 to 657 end residues) incubated for 1 hr by ELISA assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 545.36, ALogP 1.42, HBA 8, HBD 2, PSA 110.35, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2-c2ccc(C(C)C)cc2)CC1
InChIKey: NJUGOZRVZRFICX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2L receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 486.66, ALogP 5.82, HBA 4, HBD 2, PSA 56.84, QED 0.37
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(O)ccc2o1)S(=O)(=O)c1ccc(N)cc1
InChIKey: XEDSLNPVVCAFMS-IZZNHLLZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu-(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys-(DABCTL)-Arg as substrate preincubated with compound for 20 to 30 mins followed by substrate addition and measured after 10 mins by FRET analysis
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 551.67, ALogP 3.77, HBA 7, HBD 4, PSA 146.1, QED 0.21
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: FDKLRANCSZNIIW-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 652.5, ALogP 7.33, HBA 5, HBD 2, PSA 104.22, QED 0.18
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncn(-c4ccccc4)c3c2)cn1
InChIKey: VBXNZJDSJDHKBM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 372.47, ALogP 4.42, HBA 5, HBD 0, PSA 43.18, QED 0.45
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccnnc5)CC4)ccc3C2=O)C(=O)N1
InChIKey: ANAQRHKVYFKANS-UHFFFAOYSA-N
Target: Zinc finger protein Helios (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKS7
Assay: Induction of IKZF2 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.49, ALogP 1.62, HBA 6, HBD 1, PSA 95.5, QED 0.76
Compound (SMILES): COc1cc2c(N3CCC(CNS(N)(=O)=O)CC3)n[nH]c(=O)c2cc1OC
InChIKey: UTUMSENXSUANEJ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using cGAMP as substrate assessed as inhibition of cGAMP hydrolysis preincubated for 5 to 10 mins followed by substrate addition and measured after 90 mins by AMP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 397.46, ALogP -0.05, HBA 7, HBD 3, PSA 139.64, QED 0.62
Compound (SMILES): O=C(NCc1cn2cc(CNC3CCC(F)(F)CC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: YMGFDLDHBAQHMO-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 466.49, ALogP 2.94, HBA 7, HBD 2, PSA 92.8, QED 0.46
Compound (SMILES): CCOCCOc1ccc(-c2ncc[nH]2)cc1NC(=O)C#Cc1ccccc1F
InChIKey: RQFGVNXBMRSDGL-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Covalent inhibition of p97 (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 393.42, ALogP 3.62, HBA 4, HBD 2, PSA 76.24, QED 0.47
Compound (SMILES): CS(=O)(=O)NCC(Nc1ncc(-c2nnc(C(F)F)o2)cn1)c1ccc(OC(F)(F)F)cc1
InChIKey: RJVSECRBBVXPCQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length TEV-cleavable N-terminal His6-tagged human recombinant HDAC6 using Ac-RGK (Ac)-AMC as substrate preincubated for 20 hrs followed by substrate addition and measured after 3 hrs by microplate reader analysis
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 494.4, ALogP 3.07, HBA 9, HBD 2, PSA 132.13, QED 0.43
Compound (SMILES): C[C@H](NC(=O)c1ccc2[nH]c(=O)n([C@H](C)C(C)(C)C)c2c1)c1cnc(C(F)(F)F)nc1
InChIKey: XSTRPFIZSPPEAZ-NWDGAFQWSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 435.45, ALogP 4.24, HBA 5, HBD 2, PSA 92.67, QED 0.64
Compound (SMILES): CC1(C)COC(CNCc2ccc3nc(CNC(=O)c4cc(=O)n5ccccc5n4)cn3c2)C1
InChIKey: KYXOJDBEFYXGGN-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 460.54, ALogP 2.18, HBA 8, HBD 2, PSA 102.03, QED 0.44
Compound (SMILES): O[C@H]1CCCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)c3)n2)C1
InChIKey: DNGCXDZRLTYMQV-KRWDZBQOSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 16 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 498.43, ALogP 5.36, HBA 7, HBD 3, PSA 86.2, QED 0.41