lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(N2CC[C@H](C(=O)N3CCn4c(nnc4C(F)(F)F)C3)[C@H](C)C2)c2cc(F)cc(F)c2n1
InChIKey: JDEFBDPVOWECAN-DOMZBBRYSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 494.47, ALogP 3.94, HBA 6, HBD 0, PSA 67.15, QED 0.51
Compound (SMILES): Cc1c(C(=O)N2CCN(C3CCC3(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: JHRHITGOKBTGLG-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 417.42, ALogP 1.07, HBA 7, HBD 1, PSA 91.53, QED 0.69
Compound (SMILES): CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4o3)o2)C1=O
InChIKey: CWYKAWUOEOBMHQ-ZROIWOOFSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 9390 nM (pChEMBL 5.03000020980835)
Descriptors: MW 386.45, ALogP 5.02, HBA 7, HBD 0, PSA 76.55, QED 0.58
Compound (SMILES): Cc1cccc2c1C1=NCCN1C(=S)S2
InChIKey: LBRKPADINYILOC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 234.35, ALogP 2.45, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): O=C(CCN1CCN(c2cccc(Cl)c2)CC1)N1CCN(c2ccccc2)CC1
InChIKey: UGOOGGORXNPCPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from human 5-HT7 receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 412.96, ALogP 3.2, HBA 4, HBD 0, PSA 30.03, QED 0.75
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2cc(F)cc(-c3cccnc3)c2)[nH]c2ccccc21
InChIKey: DJZWMTBYRCKZMQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylated EGFR del19/T790M/C797S triple mutant (unknown origin) expressed in mouse BaF3 cells incubated for 4 hrs by Alphascreen assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 404.45, ALogP 3.68, HBA 4, HBD 2, PSA 83.27, QED 0.54
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)cc2)n(C2CCCC2)n1
InChIKey: ZFLODFPVHUDXBV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed by baculovirus in Sf21 insect cells measured after 10 mins in presence of [gamma-33P]ATP by scintillation counter method
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 460.54, ALogP 5.4, HBA 7, HBD 3, PSA 122.64, QED 0.37
Compound (SMILES): N#Cc1ccnc(N2C(=O)CN(C3CC3)CC2C(=O)N(c2cc(F)cc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIKey: WZJIOHMGOOFJQE-BTMGADRYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant in human HT-1080 cells assessed as suppression of 2-HG production incubated for 48 hrs by LC-MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 655.05, ALogP 4.75, HBA 6, HBD 1, PSA 109.64, QED 0.35
Compound (SMILES): C[C@H](NC(=O)CCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: KKPXTEYVYLGWGW-FFTQRSPQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 755.05, ALogP 8.08, HBA 6, HBD 4, PSA 159.1, QED 0.09
Compound (SMILES): COc1cc(Cl)cc(C)c1Nc1nc2cccc(N(c3ccc(Cl)cc3)C(C)C)c2n1C
InChIKey: KOQAHKBKLUSEJG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125I-Tyr0]-CRF from human CRF1 receptor expressed in CHO cell membrane measured after 1.5 hrs by TopCount method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 469.42, ALogP 7.49, HBA 5, HBD 1, PSA 42.32, QED 0.32
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nc(-c4ccc(C#N)cc4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: OBDMAWVHMGFEPB-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 511.57, ALogP 2.47, HBA 10, HBD 1, PSA 128.21, QED 0.39
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cc(C[S@](C)(=N)=O)ccn2)ncc1F
InChIKey: YZCUMZWULWOUMD-MUUNZHRXSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Competitive reversible inhibition of recombinant full-length His-tagged human CDK9/cyclin T expressed in baculovirus infected insect cells using biotin-Ttds-YISPLKSPYKISEG as substrate preincubated for 15 mins followed b substrate addition measured after 25 mins in presence of high ATP by TR-FRET analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.44, ALogP 4.35, HBA 6, HBD 2, PSA 87.96, QED 0.64
Compound (SMILES): Oc1ccc(CCOCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1O
InChIKey: HHMHVPYNIQVEKU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as dissociation constant for enzyme-inhibitor complex using acetylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 420.55, ALogP 5.37, HBA 5, HBD 3, PSA 74.61, QED 0.3
Compound (SMILES): Cc1c(C(=O)c2c(Cl)cccc2Cl)c2ccccc2n1-c1ccc(C(=O)O)cc1
InChIKey: WUVQZKTVNKAOPM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo luciferase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 424.28, ALogP 6.17, HBA 3, HBD 1, PSA 59.3, QED 0.4
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(CCc3nc4ccccc4[nH]3)cc2)cc(OC)c1OC
InChIKey: JOWXGKSNAXVKLS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 4287.4 nM (pChEMBL 5.369999885559082)
Descriptors: MW 446.51, ALogP 5.02, HBA 5, HBD 3, PSA 97.5, QED 0.35
Compound (SMILES): COc1cc2ncnc(Nc3ccc4c(c3)CCCN4C(=O)Nc3cccc(Cl)c3)c2cc1OC
InChIKey: ONHZXYNGPZWHBN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 489.96, ALogP 6.03, HBA 6, HBD 2, PSA 88.61, QED 0.36
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1cc(C(F)(F)F)ccc1F
InChIKey: NHMORYWWXQULAM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 499.47, ALogP 4.84, HBA 6, HBD 2, PSA 95.06, QED 0.38
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OCc1nccs1
InChIKey: DWBNKPODTICBHZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at GAL4-DNA binding domain-fused human RORgammat LBD expressed in pGL4.31 transfected HEK293T cells assessed as increase in RORGgammat driven transcriptional activity after 24 hrs by dual-luciferase reporter gene assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 523.02, ALogP 4.36, HBA 10, HBD 1, PSA 108.07, QED 0.34
Compound (SMILES): N#CN1CC[C@@H](NC(=O)N2CC(c3ccn(-c4ccccc4)n3)C2)C1
InChIKey: KTSLAFXDDRUFSA-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 336.4, ALogP 1.54, HBA 5, HBD 1, PSA 77.19, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNS(=O)(=O)c2ccccc2)cc1
InChIKey: LNERENATEXUNNR-FQEVSTJZSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human beta5 20S immunoproteasome using Ac-ANW-AMC as substrate
Measurement: IC50 = 2892 nM (pChEMBL 5.539999961853027)
Descriptors: MW 524.67, ALogP 1.04, HBA 6, HBD 4, PSA 150.54, QED 0.32
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: GUZWLWAUHKZYEB-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 438.88, ALogP 1.53, HBA 8, HBD 1, PSA 104.42, QED 0.52
Compound (SMILES): O=C(O)[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YLKFQNUGXOLRNI-QDQPNEQZSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine GUS pre-incubated for 5 to 30 mins before 4-methylumbelliferone beta-D-glucuronide substrate addition at pH 4.5
Measurement: Ki = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 192.12, ALogP -2.92, HBA 6, HBD 4, PSA 124.29, QED 0.33
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc(C#N)co3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: MHDYAPNKMGPFNA-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 418.42, ALogP 1.4, HBA 9, HBD 1, PSA 138.11, QED 0.53
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1ncco1)Cc1ccccc1)OCc1ccccc1
InChIKey: SMSWCSPZOJYYSI-XVBPIZCESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured up to 40 mins by fluorescence assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 495.58, ALogP 4.95, HBA 5, HBD 2, PSA 93.46, QED 0.31
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3nc4ccc(Oc5ccnc(C(=O)NC)c5)cc4s3)cc2C(F)(F)F)CC1
InChIKey: SQQPRORGDVPLSI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition TRKA (unknown origin)
Measurement: IC50 = 3.81 nM (pChEMBL 8.420000076293945)
Descriptors: MW 613.67, ALogP 5.64, HBA 8, HBD 3, PSA 111.72, QED 0.24
Compound (SMILES): O=C(NCc1ncccc1F)c1csc(CCNCCc2nc3c(F)cccc3[nH]2)n1
InChIKey: OAJBKJWRLCYNEF-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 442.5, ALogP 3, HBA 6, HBD 3, PSA 95.59, QED 0.35
Compound (SMILES): O=C(NCc1ccc(-c2ccn3c(CC4CC4)nnc3c2C(F)(F)F)cc1)c1ccc(S(=O)(=O)F)cc1
InChIKey: ALLKYFRFVNIHGD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]JNJ-46281222 from human mGlu2 receptor expressed in CHOK1 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 532.52, ALogP 4.96, HBA 6, HBD 1, PSA 93.43, QED 0.27
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2cc(C)ccc2F)c(-c2cn(C)c(=O)c3cncn23)c1
InChIKey: RNPCQSXGVIXPSG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain2 (unknown origin) using peptide H4 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by alphascreen assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 456.5, ALogP 3.7, HBA 7, HBD 1, PSA 94.7, QED 0.48
Compound (SMILES): CCN1CCC(c2cccc3c2CCN3S(=O)(=O)c2ccccc2)CC1
InChIKey: YQXATUVEKBYLGN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from human recombinant dopamine D3 receptor expressed in CHO-K1 cells incubated for 120 mins by liquid scintillation counting analysis
Measurement: Ki = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 370.52, ALogP 3.64, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): C=CC(=O)N1CCC(Oc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(C4CC4)cc3)c2C)C1
InChIKey: WFYFIDGMBPHQRF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhibition of FCgammaR-induced IL8 production measured after 24 hrs by HTRF assay
Measurement: IC50 = 1437 nM (pChEMBL 5.840000152587891)
Descriptors: MW 501.56, ALogP 4.47, HBA 6, HBD 2, PSA 110.44, QED 0.46
Compound (SMILES): O=C(Nc1ccc(CNc2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)cc1)C(F)(F)F
InChIKey: YGOKUUAHJTZHJO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 472.47, ALogP 4.17, HBA 7, HBD 3, PSA 91.41, QED 0.48
Compound (SMILES): O=S1(=O)NCCN1CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: ALBHKCMRPQCXLJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in HEK293 cells assessed as N-formylkynurenine formation by measuring kynurenine level incubated for 12 hrs by microplate reader analysis
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 464.28, ALogP 0.78, HBA 8, HBD 4, PSA 144.98, QED 0.21
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(N(CCCN(C)C)S(C)(=O)=O)CC2)n1
InChIKey: QGOYDTTWNLKANU-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 623.73, ALogP 2.18, HBA 12, HBD 0, PSA 122.05, QED 0.31
Compound (SMILES): C[S+]([O-])c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: SMGQLITWTGOAAG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Competitive inhibition of human recombinant full length GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated with enzyme for 10 mins followed by substrate and 25 uM ATP addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 384.44, ALogP 3.36, HBA 4, HBD 2, PSA 93.73, QED 0.66
Compound (SMILES): CCn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: AONLPKICQLHFDZ-SFHVURJKSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS5 using 43-mer VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG as substrate measured after 3 hrs by AlphaScreen assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 401.81, ALogP 1.77, HBA 6, HBD 3, PSA 118.26, QED 0.56
Compound (SMILES): C[C@@H](Nc1c(C(=O)O)cnc2ccc(-c3cccnc3)cc12)c1ccc(Cl)cc1
InChIKey: CTSKGPCOFZYIBJ-CQSZACIVSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as reduction in Chk1 phosphorylation at Ser-345 residue after 60 mins in presence of 4-nitroquinoline-1-oxide by Hoechst 33258 staining based plate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.87, ALogP 5.82, HBA 4, HBD 2, PSA 75.11, QED 0.44
Compound (SMILES): C[C@@]12COc3cc(OCc4ccccc4)ccc3[C@@H]1CCN2
InChIKey: YONNIFKUSNFCMF-PKOBYXMFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-Pentazocine from human recombinant sigma1 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 295.38, ALogP 3.49, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cn3c(=O)[nH]c4ccccc43)ccc2Br)C1
InChIKey: MVTODODSQINPLL-ZDUSSCGKSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR2 (424 to 543 residue) (unknown origin) measured after 15 mins by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 493.38, ALogP 2.76, HBA 5, HBD 2, PSA 104.27, QED 0.57
Compound (SMILES): O=C1N[C@@](c2ccc(N3CCOCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: SUFXXEIVBZJOAP-VWLOTQADSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 499.06, ALogP 5.56, HBA 6, HBD 2, PSA 61.8, QED 0.48
Compound (SMILES): COC(=O)/C=C/c1ccc(Cn2cc(-c3ccc(C)c(C(=O)NCCN4CCOCC4)c3)nn2)cc1
InChIKey: PCPAAPVGRBCVRC-CSKARUKUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 6 mins followed by addition of acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 44730 nM (pChEMBL 4.349999904632568)
Descriptors: MW 489.58, ALogP 2.55, HBA 8, HBD 1, PSA 98.58, QED 0.36
Compound (SMILES): Cc1c(C(=O)N2CCCCC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: VIPRGSLECBMCOO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 326.36, ALogP 1.14, HBA 6, HBD 1, PSA 88.29, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(C(=O)O)cc2)cc1
InChIKey: FXNSAILOHYPYRO-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of PDHK4 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 420.42, ALogP 3.6, HBA 5, HBD 4, PSA 127.17, QED 0.48
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CC#N)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl
InChIKey: IMPMDBXGRXALBU-AKCAUMLOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP BIR3 domain (241 to 356 residues) expressed in Escherichia coli BL21 using AbuRPF-K(5-Fam)-NH2) (FITC-SMAC) incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 501.63, ALogP 2.8, HBA 5, HBD 3, PSA 128.32, QED 0.51
Compound (SMILES): NC[C@H]1O[C@@H](O[C@@H](c2cn(Cc3ccc(COc4ccc(C(=O)c5ccccc5)cc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: GXQNYHSWINWJPX-BDRYGRRRSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Aquifex aeolicus (strain VF5)
UniProt: O66465
Assay: Inhibition of MraY in Aquifex aeolicus
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 742.74, ALogP -0.23, HBA 16, HBD 6, PSA 246.5, QED 0.09
Compound (SMILES): CCCOc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1
InChIKey: WBRXKXFSWKFCAM-LFYBBSHMSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK2 cells co-expressing BCRP (unknown origin) assessed as potentiation of SN-38-induced cytotoxicity measured after 72 hrs by MTT assay
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 282.34, ALogP 4.08, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CCN1C(=O)CC(SC[C@H](NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C)C1=O
InChIKey: NPEOUSXMZLERKB-NFYOKNMDSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 2488.9
Compound (SMILES): Nc1ncc(-c2ccc(S(=O)(=O)NC3CC3)cc2)cc1-c1ccc2c(c1)OCCNC2=O
InChIKey: SCSPWEAMBNYQDH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 450.52, ALogP 2.56, HBA 6, HBD 3, PSA 123.41, QED 0.55
Compound (SMILES): Cc1nn(C)cc1-c1ccc(C(=O)N[C@@H]2CCN(C#N)C2)nc1
InChIKey: LFGKFGRTXYUMGM-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 310.36, ALogP 1.08, HBA 6, HBD 1, PSA 86.84, QED 0.86
Compound (SMILES): [2H]C([2H])([2H])N(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1
InChIKey: IFTJEMBCNXZLST-FIBGUPNXSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 449.54, ALogP 2.46, HBA 6, HBD 2, PSA 118.28, QED 0.62
Compound (SMILES): CCOC(=O)C1=C(C(C)C)NC(=S)N[C@H]1/C=C/c1ccc(OC)cc1
InChIKey: YKNWVPWZLWGEGB-SHQCLWGWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) assessed as reduction in nitrophenol production using pNPP as substrate incubated for 30 mins by EnVisionMultilable plate reader based method
Measurement: IC50 = 40370 nM (pChEMBL 4.389999866485596)
Descriptors: MW 360.48, ALogP 3.03, HBA 4, HBD 2, PSA 59.59, QED 0.6
Compound (SMILES): N=c1ccc(-c2cccc(O)c2)nn1CCCC(=O)O
InChIKey: SEPWXOHIFXLYCY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human alpha1beta2gamma2S GABA(A) receptor expressed in human tsA201 cells assessed as inhibition of GABA-induced membrane potential after 16 to 24 hrs by FMP-blue assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.29, ALogP 1.6, HBA 5, HBD 3, PSA 99.2, QED 0.77
Compound (SMILES): COC1CCC(C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c2cnc(C)s2)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)CC1
InChIKey: XJSJQEXSBGRKPG-VKBNMSTMSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown origin) by cell based ABPP assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 675.92, ALogP 3.42, HBA 9, HBD 4, PSA 169.58, QED 0.21
Compound (SMILES): CC(Cn1cnc2ccccc21)(P(=O)(O)O)P(=O)(O)O
InChIKey: MRVZYYYNUNGBNW-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of FDPS (unknown origin) using [14C] IPP and GPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 min by liquid scintillation counting method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 320.18, ALogP 1.11, HBA 4, HBD 4, PSA 132.88, QED 0.62
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIKey: OESPIJSUAHXLAH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD1 (57 to 168) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 525.6, ALogP 4.63, HBA 6, HBD 2, PSA 110.26, QED 0.37
Compound (SMILES): CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCCNc3c4c(nc5ccc(Cl)cc35)CCCC4)cnc21
InChIKey: SRXAOMVRMPXVFI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuchE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 588.2, ALogP 7.29, HBA 7, HBD 3, PSA 96.76, QED 0.16
Compound (SMILES): C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)CN3C(=O)N[C@](C)(C4CC4)C3=O)ccc2Br)C1
InChIKey: XHAYAQCABOVSNX-FKIZINRSSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR2 (424 to 543 residue) (unknown origin) measured after 15 mins by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 513.41, ALogP 2.14, HBA 5, HBD 2, PSA 115.89, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: LOJHQUJRGVWOOG-HBRDJIOLSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 3650.15
Compound (SMILES): Cn1c(SCc2ccc(C(=O)Nc3ccccc3N)cc2)nc2cc(Br)ccc2c1=O
InChIKey: ZMMAYRMFTHYLHI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant His-tagged HDAC2 (1 to 582 residues) expressed in baculovirus infected insect cells using FLUOR DE LYS Green as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 495.4, ALogP 4.82, HBA 6, HBD 2, PSA 90.01, QED 0.24
Compound (SMILES): COc1ccc(Sc2nn([C@H]3C[C@H](O)[C@@H](COS(N)(=O)=O)O3)c3ncnc(N)c23)c(F)c1
InChIKey: QWYNGLCKNPKJEE-DMDPSCGWSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 486.51, ALogP 0.58, HBA 12, HBD 3, PSA 177.7, QED 0.43
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(OC)c(C(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: CYPUWXZJVPSHHD-IEBWSBKVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 503.55, ALogP 3.28, HBA 7, HBD 4, PSA 158.41, QED 0.09
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC3(O)CC3)cc21
InChIKey: HBVZJRVZWFEGBX-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 441.53, ALogP 3.6, HBA 5, HBD 3, PSA 87.38, QED 0.41
Compound (SMILES): Cc1nn2c(=O)cc(C(C)C)[nH]c2c1-c1ccccc1
InChIKey: YKWWNSXYYQEVED-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.33, ALogP 3.12, HBA 3, HBD 1, PSA 50.16, QED 0.78
Compound (SMILES): COc1cc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccn2)ccc1C(=O)Nc1ccc(C(F)(F)F)cn1
InChIKey: QWIAZRUSQPISGW-XMMPIXPASA-N
Target: Toxin A (SINGLE PROTEIN), Clostridioides difficile
UniProt: P16154
Assay: Inhibition of Clostridium difficile toxin A transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdA addition by luminescence based assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 609.99, ALogP 5.62, HBA 6, HBD 2, PSA 113.52, QED 0.28
Compound (SMILES): COc1cc(C(C(=O)NC(C)(C)C)N(CCC(C)C)C(=O)/C=C/C(=O)c2ccc(F)cc2)cc(OC)c1OC
InChIKey: JUDLAZMMKWRKDD-BUHFOSPRSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of rat TrxR1 using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by Ellman's method
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 542.65, ALogP 5.12, HBA 6, HBD 1, PSA 94.17, QED 0.3
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccccc2)cc(O)c1=O
InChIKey: WDXJPPRWTIZWAI-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 273.29, ALogP 2.03, HBA 5, HBD 1, PSA 68.53, QED 0.87
Compound (SMILES): FC(F)(F)c1cc(Oc2nccn3cccc23)ccc1-c1cccc2nccn12
InChIKey: DRHIFXXZSQOMKD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 394.36, ALogP 5.46, HBA 5, HBD 0, PSA 43.83, QED 0.41
Compound (SMILES): O=C(CCl)Nc1ccc(C(F)(F)F)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: XVPZEJHHJYHMIV-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli assessed as inhibitor constant using S-(4-nitrophenacyl)glutathione as substrate preincubated for 1 to 6 mins followed by substrate addition by spectrophotmetric analysis
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 386.78, ALogP 1.9, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): CC(C)c1cc(C(=O)c2cccc(NC(=O)Nc3ccc4ccccc4c3)c2)c2c(N)ncnn12
InChIKey: DFQXDYVZCOUQOI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition TRKA (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 464.53, ALogP 5.46, HBA 6, HBD 3, PSA 114.41, QED 0.3
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1-c1cc2cn([C@@H](CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)nc2cc1C
InChIKey: MJJHRLLBIJQZCO-NDEPHWFRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.61, ALogP 7.18, HBA 4, HBD 2, PSA 84.22, QED 0.23
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)OCCNC4=O)c2)cc1
InChIKey: ZWVNWGFIOCQFAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 464.55, ALogP 2.9, HBA 6, HBD 2, PSA 114.62, QED 0.6
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: VPAWPSSJBPDWDE-ZBHXJECTSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1846.18
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc([C@@H]3CCCN3C)[nH]c(=O)c2s1.Cl.Cl
InChIKey: OWOBZQRORXGRKJ-IDMXKUIJSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2 (1 to 298 residues)/Cyclin E (1 to 410 residues) expressed in baculovirus expression system using histone H1 as susbtrate after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.4, ALogP 2.45, HBA 5, HBD 2, PSA 77.67, QED 0.76
Compound (SMILES): Cc1nc2sc(C(=O)NC[C@@H](C)c3cc(F)c(N4CC5CCC(C4)N5)cc3F)c(N)c2cc1F
InChIKey: MAHWCFFCPAXVDZ-LMWSTFAQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 489.57, ALogP 4.08, HBA 6, HBD 3, PSA 83.28, QED 0.5
Compound (SMILES): Cc1c(-c2ccnc(F)c2)ccc2c1CCNC2=O
InChIKey: GVEZCJBMGMKGGA-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 256.28, ALogP 2.48, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): N#Cc1ccc(Cn2cc(CCC(=O)Nc3nnc(CCCCc4nnc(NC(=O)Cc5ccccc5)s4)s3)nn2)cc1
InChIKey: LFCOQSZLAJVYFO-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human GLS1 expressed in Escherichia coli strain BL21 (DE3)pLysS pre-incubated for 10 mins before glutamine addition and measured after 60 mins by bovine liver glutamate dehydrogenase based coupled enzyme assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 612.75, ALogP 4.22, HBA 12, HBD 2, PSA 164.26, QED 0.17
Compound (SMILES): Nc1ncnc2c1c(SCc1cccc(F)c1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: AJNWMZYCZCQGSA-CNEMSGBDSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 486.51, ALogP -0.32, HBA 12, HBD 4, PSA 188.7, QED 0.32
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)NCCN)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: ILFMRQDLKYEUED-DHIUTWEWSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 559.66, ALogP 2.66, HBA 8, HBD 5, PSA 176.23, QED 0.06
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ccc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C
InChIKey: STGWRPISYALDEU-GOSISDBHSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Displacement of biotinylated probe from human TAF1 bromodomain 2 (1522 to 1656 residues) expressed in Escherichia coli BL21 (DE3) by alphascreen assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 506.65, ALogP 3.77, HBA 7, HBD 2, PSA 90.04, QED 0.62
Compound (SMILES): Nc1ccccc1NC(=O)c1cnc(NCc2ccccc2)cn1
InChIKey: VNDKSSOLKIUTSX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 incubated for 15 mins by fluorescence based microplate analysis
Measurement: IC50 = 37182 nM (pChEMBL 4.429999828338623)
Descriptors: MW 319.37, ALogP 2.92, HBA 5, HBD 3, PSA 92.93, QED 0.63
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: WCFRJEPDEBLNCB-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG3 cell using [3H] E1S as substrate after 1 hr by scintillation spectrometry analysis
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 445.33, ALogP 2.93, HBA 5, HBD 2, PSA 104.97, QED 0.75
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: RYTXQEPPIYWOGU-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 471.44, ALogP 2.5, HBA 7, HBD 1, PSA 91.53, QED 0.5
Compound (SMILES): COc1ccccc1C1CC(c2cc3ccccc3oc2=O)=NN1C(C)=O
InChIKey: NYIVGWHWAOZHME-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 362.39, ALogP 3.5, HBA 5, HBD 0, PSA 72.11, QED 0.67
Compound (SMILES): COc1ccc2c(c1OC)-c1ccc(C)c3c1[C@@H](C2)N(C)CC3
InChIKey: AVUWEGVPHVPZJZ-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 309.41, ALogP 3.76, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(N)=O)cn3)c2)cc1
InChIKey: GEFPLOCUJFHQAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 425.51, ALogP 2.52, HBA 6, HBD 2, PSA 132.27, QED 0.6
Compound (SMILES): S=C1Sc2ccccc2C2=NCCCN12
InChIKey: NPBNYYVWCOBLJR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC2 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 234.35, ALogP 2.53, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): Cn1nccc1CNC(=O)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: GKKUYUBXUZIZPB-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 6757 nM (pChEMBL 5.170000076293945)
Descriptors: MW 395.49, ALogP 2.02, HBA 7, HBD 3, PSA 100.52, QED 0.4
Compound (SMILES): O=C(NO)c1cc(CCCCc2ccc(Cl)c(Cl)c2)on1
InChIKey: AUJWOCPUPYAZNH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-terminal GST-tagged human HDAC6 (1 to 1215 residues) expressed in baculovirus infected sf9 insect cells using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 329.18, ALogP 3.67, HBA 4, HBD 2, PSA 75.36, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)Oc2ccc(-c3sc4cc(OS(=O)(=O)c5ccc(OC)cc5)ccc4c3C(=O)c3ccc(OCCN4CCCCC4)cc3)cc2)cc1
InChIKey: BCFKYQOXCPXOCC-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in COS-7 cell membranes assessed as reduction in p-nitrophenol production using pNP-TMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 35 mins
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 813.97, ALogP 8.22, HBA 12, HBD 0, PSA 134.74, QED 0.07
Compound (SMILES): O=C(NCCO)c1ccc(-c2cn3c(-c4ccc(Oc5ccccc5)cc4)cnc3cn2)cc1
InChIKey: DCCULLYXKGKPKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 450.5, ALogP 4.58, HBA 6, HBD 2, PSA 88.75, QED 0.38
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1C/C=C/COc1ccc2c(c1)NC(=O)CC2
InChIKey: UJSKIIMXTSGSEQ-BSOFFQDDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D3 receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 408.5, ALogP 2.95, HBA 6, HBD 2, PSA 89.71, QED 0.71
Compound (SMILES): Cc1c(N2CCN(Cc3cccc(C(=O)NCC(=O)O)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: OIKDEKVIONUVOG-LJAQVGFWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 696.7, ALogP 3.36, HBA 9, HBD 3, PSA 142.9, QED 0.2