lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CNS(C)(=O)=O)c(F)c2)CC1
InChIKey: BTSXVDVOXXMFFM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in CHO cells assessed as as inhibition of capsaicin-induced calcium uptake incubated for 5 mins in presence of 45Ca2+ by liquid scintillation counter
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 635.73, ALogP 5.36, HBA 5, HBD 3, PSA 93.78, QED 0.26
Compound (SMILES): Cn1nc(COc2cc(F)cc(F)c2)c2c1CCN(C(=S)NC1CCCCC1)C2
InChIKey: WMHDQSHMJOMOSM-UHFFFAOYSA-N
Target: Pendrin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R155
Assay: Inhibition of mouse PDS stably expressed in FRT cells coexpressing EYFP-H148Q/I152L/F46L assessed as reduction in I-/Cl- exchange incubated for 10 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.53, ALogP 3.84, HBA 4, HBD 1, PSA 42.32, QED 0.76
Compound (SMILES): O=C(CCN[C@H]1[C@@H]2CNC[C@@H]21)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: ARDGGHNJNCDREV-WURKVNMJSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 440.6, ALogP 2.2, HBA 8, HBD 4, PSA 90.97, QED 0.47
Compound (SMILES): Cc1c(C(=O)NC2CCN(Cc3ccccc3)CC2)oc2ccc(Br)cc12
InChIKey: OMNOTFKMUOBUHW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 427.34, ALogP 4.9, HBA 3, HBD 1, PSA 45.48, QED 0.64
Compound (SMILES): CC(C)(O)CCc1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIKey: YPSWZIMENUQPDQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 355.87, ALogP 4.17, HBA 4, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1CCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: GNSLKVMRVNNRSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 486.59, ALogP 5.29, HBA 3, HBD 2, PSA 72.2, QED 0.28
Compound (SMILES): Cc1coc(CNCCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)n1
InChIKey: PPDDTEIFHVUBBP-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 454.58, ALogP 3.48, HBA 9, HBD 3, PSA 104.97, QED 0.37
Compound (SMILES): N#Cc1ccc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)cn1
InChIKey: ZEZPOFKIEHJJNG-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 406.37, ALogP 2.15, HBA 6, HBD 3, PSA 117.93, QED 0.7
Compound (SMILES): CNCC(O)CN1CCc2c(cccc2OCc2ccccc2)C1
InChIKey: CGJIWTRLYJJMPK-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone H3 (21 to 44 residues) as substrate measured after 60 mins in presence of SAM by AlphaLisa assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 326.44, ALogP 2.2, HBA 4, HBD 2, PSA 44.73, QED 0.82
Compound (SMILES): Cc1cnc2sc(C(=O)NCCc3ccc(N4CCNCC4)c(Cl)c3)c(N)c2c1
InChIKey: YGGBUQPLXSZVKJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 429.98, ALogP 3.22, HBA 6, HBD 3, PSA 83.28, QED 0.58
Compound (SMILES): CC(C)(O)Cn1nc(-c2ccc3cc(OC4CC4)ccc3c2)c2c(N)ncnc21
InChIKey: NYCAEKAKFOSFFT-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 389.46, ALogP 3.54, HBA 7, HBD 2, PSA 99.08, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4ccc(Br)s4)n[nH]3)cc2)CC1
InChIKey: IJRSIEZAKKDGBO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 48.31 nM (pChEMBL 7.320000171661377)
Descriptors: MW 418.36, ALogP 4.4, HBA 5, HBD 2, PSA 47.19, QED 0.66
Compound (SMILES): C[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(-c3ccccc3)c2c1
InChIKey: QVBLRMKPAPLFJS-OAQYLSRUSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 477.56, ALogP 4.42, HBA 5, HBD 3, PSA 87.38, QED 0.32
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCF)CCCC5)n3)cc2F)cn1
InChIKey: RDFQILZGGKZRSA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 440.52, ALogP 5.23, HBA 7, HBD 1, PSA 60.56, QED 0.45
Compound (SMILES): Cn1ccc2cc(NC(=O)Cc3ccc(-n4c5c(c6ncnc(N)c64)CCC5)cc3)ccc21
InChIKey: YGTFXEIXMVZTMP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 436.52, ALogP 4.16, HBA 6, HBD 2, PSA 90.76, QED 0.44
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc(CCCCC(=O)NO)c2ccccc2n1
InChIKey: GZSJHUHVDVWRCO-AWEZNQCLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in baculovirus infected Sf21 insect cells using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 5846 nM (pChEMBL 5.230000019073486)
Descriptors: MW 420.48, ALogP 3.08, HBA 8, HBD 4, PSA 141.6, QED 0.18
Compound (SMILES): CC(C)c1ccc2nc(Sc3ccc(/C=C4\SC(=O)N(C(C)C)C4=O)o3)[nH]c2c1
InChIKey: YQRYRJKKXYXDDA-YVLHZVERSA-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 427.55, ALogP 5.88, HBA 6, HBD 1, PSA 79.2, QED 0.51
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@H](C)c1c(C(=O)OCC)ncn1-2
InChIKey: NGYKELBMVXBFSM-CQSZACIVSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-flunitrazepam from human GABAA alpha1beta3gamma2 expressed in HEK293T cells by liquid scintillation counting method
Measurement: Ki = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 387.41, ALogP 4.08, HBA 5, HBD 0, PSA 56.48, QED 0.5
Compound (SMILES): N#CN1CC[C@@H](N2CCN(c3ccnc(N4CCOCC4)c3)S2(=O)=O)C1
InChIKey: ZBHYDEMHQZPRBM-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 378.46, ALogP -0.16, HBA 7, HBD 0, PSA 93.01, QED 0.67
Compound (SMILES): COc1cccc(-c2cnc(Nc3cnc(C#N)c(OC4CCCNC4)c3)nc2)c1
InChIKey: GZNHAWZREXGBCA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 15.92 nM (pChEMBL 7.800000190734863)
Descriptors: MW 402.46, ALogP 3.29, HBA 8, HBD 2, PSA 104.98, QED 0.65
Compound (SMILES): O=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChIKey: LZFGWSCUXUSZJD-GVAUOCQISA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 711.62, ALogP 4.33, HBA 8, HBD 4, PSA 159.19, QED 0.19
Compound (SMILES): NCCc1nc(-c2ccncc2)cs1
InChIKey: ASGSTPZRHAOXCU-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 205.29, ALogP 1.71, HBA 4, HBD 1, PSA 51.8, QED 0.83
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(NC(=O)CC#N)cc21
InChIKey: PKHPSQBYIUZMEJ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 410.48, ALogP 4.19, HBA 5, HBD 2, PSA 90.94, QED 0.5
Compound (SMILES): COc1ccc2cc(C(=O)NC3CCCC3)cnc2c1
InChIKey: WHXGBYHLRKCEOJ-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 270.33, ALogP 2.92, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): Cc1c(C(=O)N2CCN(CCS(C)(=O)=O)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: LJRKICMINZDFQA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.49, ALogP -0.68, HBA 9, HBD 1, PSA 125.67, QED 0.56
Compound (SMILES): CC(CN1CCn2c(nc3c2c(=O)n(C)c(=O)n3C)C1)c1ccccc1
InChIKey: OXVLPTAKGAPIBO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.43, ALogP 1.05, HBA 7, HBD 0, PSA 65.06, QED 0.71
Compound (SMILES): c1ccc(CN(Cc2ccccn2)c2cc(N3CCOCC3)ncn2)nc1
InChIKey: UIUGVHDYDGPCNZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR transfected in HEK cells assessed as increase in intracellular calcium release incubated for 30 mins in presence of PNU-120596 by FRET assay
Measurement: EC50 > 13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 362.44, ALogP 2.31, HBA 7, HBD 0, PSA 67.27, QED 0.67
Compound (SMILES): Clc1ccc(/C=N/c2nnc(-c3ccccc3)o2)cc1
InChIKey: VGMUBFDYHRLYCJ-LICLKQGHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 11360 nM (pChEMBL 4.949999809265137)
Descriptors: MW 283.72, ALogP 4.14, HBA 4, HBD 0, PSA 51.28, QED 0.68
Compound (SMILES): CNc1cc(Nc2cccn(-c3cccc(F)n3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
InChIKey: ABIFQBDNCMZFBV-WCQYABFASA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: Ki = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 452.43, ALogP 2.04, HBA 9, HBD 3, PSA 118.24, QED 0.38
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CN1CCC(F)CC1
InChIKey: GHJLDGXEWJFLLA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human RORgammat LBD expressed in pGL4.31 transfected HEK293T cells assessed as inhibition of RORGgammat driven transcriptional activity after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 525.03, ALogP 4.26, HBA 8, HBD 1, PSA 89.19, QED 0.4
Compound (SMILES): CC(C)CCOc1ccc(-c2cc(C(=O)NN)c(=O)[nH]n2)cc1[N+](=O)[O-]
InChIKey: VKMRTIDQUIMKPW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation preincubated for 5 mins followed by xanthine addition and measured after 20 mins by spectrophotometry
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 361.36, ALogP 1.37, HBA 7, HBD 3, PSA 153.24, QED 0.29
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(Sc1cccc[n+]1[O-])c1ccccc1
InChIKey: ARTNAJVIJFECQU-UHFFFAOYSA-N
Target: Phosphatidylcholine transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKL6
Assay: Inhibition of N-terminal His-tagged human PC-TP expressed in Escherichia coli using NBD-PC and donor and acceptor small unilamellar vesicles by fluorescence quench assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 472.41, ALogP 5.83, HBA 3, HBD 1, PSA 56.04, QED 0.22
Compound (SMILES): Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2cncc(Cl)c2)c(Cl)c1)C1CCCC1
InChIKey: VUCVLYWSBCNCGC-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 511.45, ALogP 7.29, HBA 3, HBD 2, PSA 79.29, QED 0.33
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CCC(=O)C3)c2)[nH]1
InChIKey: QISSFQLPYXZWRC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 410.47, ALogP 4.31, HBA 5, HBD 2, PSA 87.74, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC2=C/C(=N/O)c3ccccc3C2=O)cc1
InChIKey: IIWRQBZIEZAFDK-DJZNWEJSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 441.49, ALogP 3.79, HBA 6, HBD 3, PSA 100.02, QED 0.38
Compound (SMILES): COc1cc(C(=O)Nc2n[nH]c3nc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc23)ccc1N1CCN(C)CC1
InChIKey: HGRTYVAJXITBHU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 571.47, ALogP 4.96, HBA 8, HBD 2, PSA 104.84, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CC(C(=O)Nc1cccc(Cl)c1)N=C2c1ccccc1
InChIKey: QNERGKOCSYYLIZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B in human U937 cells using [3H] cAMP as substrate incubated for 30 mins
Measurement: IC50 = 8770 nM (pChEMBL 5.059999942779541)
Descriptors: MW 474.99, ALogP 6.07, HBA 4, HBD 1, PSA 59.92, QED 0.47
Compound (SMILES): Nc1ncnc2c1c(Sc1cccnc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: JYXZRDAMABOIOT-AFCLKFOHSA-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 457.47, ALogP -0.23, HBA 12, HBD 3, PSA 181.36, QED 0.44
Compound (SMILES): COc1ccccc1-n1cc(-c2ccccc2S(=O)(=O)c2ccc(C(F)(F)F)cc2)nn1
InChIKey: YEZGSUZTASVTCA-UHFFFAOYSA-N
Target: Virion infectivity factor (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)
UniProt: P12504
Assay: Antagonist activity against HIV-1 Vif in human H9 cells expressing A3G assessed as inhibition of viral infection measured after 16 hrs by cell-based assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 459.45, ALogP 4.79, HBA 6, HBD 0, PSA 74.08, QED 0.43
Compound (SMILES): Cl.NCc1cc(=O)c2cc(OCc3ccccc3)ccc2o1
InChIKey: JIXPSWXXERFTAY-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 281.31, ALogP 2.83, HBA 4, HBD 1, PSA 65.46, QED 0.8
Compound (SMILES): Clc1ccc2c(c1)C1(CCOCC1)c1cc(Cl)ccc1N2CCc1nnn[nH]1
InChIKey: HPKAQFRFDYGVHN-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Activation of K2P2.1 (unknown origin) expressed in Xenopus oocytes assessed as effect on channel currents at -80 mV holding potential by two-electrode voltage clamp assay
Measurement: EC50 > 38500 nM (pChEMBL 4.414999961853027)
Descriptors: MW 416.31, ALogP 4.3, HBA 5, HBD 1, PSA 66.93, QED 0.69
Compound (SMILES): O=c1cc(-c2cccc(Br)c2)[nH]c2c(-c3ccc(Cl)cc3)c(C(F)(F)F)nn12
InChIKey: MGJOHVAWNAESCR-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 468.66, ALogP 5.79, HBA 3, HBD 1, PSA 50.16, QED 0.4
Compound (SMILES): COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNS(=O)(=O)c2cccc(F)c2)cc1
InChIKey: VISRJAMIQZEPKG-QHCPKHFHSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV1 NL4-3 capsid protein monomer by SPR analysis
Measurement: Kd = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 499.56, ALogP 2.5, HBA 5, HBD 2, PSA 104.81, QED 0.45
Compound (SMILES): N#CN1CCC(NC(=O)c2ccc(N3CCN(c4ccc(F)cc4F)CC3)nc2)C1
InChIKey: WZLHPLOWRQEEIW-UHFFFAOYSA-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 412.44, ALogP 1.97, HBA 6, HBD 1, PSA 75.5, QED 0.77
Compound (SMILES): Br.CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(OCC)cc(P(=O)(O)O)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: LHABJWKWEDYYBK-MBUMRYSBSA-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-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 564.58, ALogP 2.58, HBA 7, HBD 5, PSA 178.39, QED 0.05
Compound (SMILES): N#Cc1cccc(-n2cnc(NC(=O)[C@@]3(F)CCCN(C#N)C3)n2)c1
InChIKey: WJNRLQZQOGVBIE-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 339.33, ALogP 1.36, HBA 7, HBD 1, PSA 110.63, QED 0.85
Compound (SMILES): CC(C)(Oc1ccc(OCc2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2-c2ccccc2F)cc1)C(=O)O
InChIKey: IMRGJIBRAJGWKV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 531.46, ALogP 5, HBA 7, HBD 1, PSA 95.58, QED 0.32
Compound (SMILES): CC(C)(O)c1ccc2c(c1)/C(=C\CCN1CC[C@](O)(c3ccc(Cl)cc3)C(C)(C)C1)c1cccnc1CO2
InChIKey: ZGFJFBOLVLFLLN-MINUYBSSSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of chemotaxis after 30 mins by Celltiter-glo reagent based luminescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 533.11, ALogP 6.3, HBA 5, HBD 2, PSA 65.82, QED 0.4
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: YTVFDUBYOHFAKS-ZVAWYAOSSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of Cal1 (unknown origin)
Measurement: Ki = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 393.44, ALogP 0.96, HBA 4, HBD 2, PSA 109.57, QED 0.65
Compound (SMILES): C[C@@H](c1ccccc1)n1c(=O)[nH]c2cnc(-c3cnc4ccc(F)cn34)nc21
InChIKey: JFZIAPFELLCWLF-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in Sf1 cells using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 374.38, ALogP 3.18, HBA 6, HBD 1, PSA 80.87, QED 0.53
Compound (SMILES): CCON=C1CCC(CN2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1
InChIKey: PRDKNENGUKUJLB-YUMHPJSZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.54, ALogP 4.29, HBA 9, HBD 0, PSA 101.17, QED 0.42
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)C(Sc1cccc[n+]1[O-])c1ccccc1Cl
InChIKey: QHTYQHWTNHBDJC-UHFFFAOYSA-N
Target: Phosphatidylcholine transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKL6
Assay: Inhibition of N-terminal His-tagged human PC-TP expressed in Escherichia coli using NBD-PC and donor and acceptor small unilamellar vesicles by fluorescence quench assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 439.75, ALogP 5.75, HBA 3, HBD 1, PSA 56.04, QED 0.31
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)NCc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: LCCRNJDOCQAPJZ-XNIJJKJLSA-N
Target: Adenosine 5'-monophosphoramidase HINT1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49773
Assay: Binding affinity to full-length human N-terminal His6-tagged Hint1 expressed in Escherichia coli Rosetta 2 pLysS cells by isothermal titration calorimetry
Measurement: Kd = 8090 nM (pChEMBL 5.090000152587891)
Descriptors: MW 416.39, ALogP -0.75, HBA 10, HBD 5, PSA 177.61, QED 0.36
Compound (SMILES): CCC(=O)NCCc1ccc(OC)c(F)c1
InChIKey: QHLDSVICMVJWAC-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Agonist activity at Melatonin receptor type 1C in Xenopus laevis melanophores assessed as induction of pigment aggregation response by microtiter plate reader based absorbance detection assay
Measurement: EC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 225.26, ALogP 1.9, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): Cc1cc(NN)n2nc(SCc3ccc(Cl)cc3)nc2n1
InChIKey: WFTMSVOMUOGBEA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 320.81, ALogP 2.66, HBA 7, HBD 2, PSA 81.13, QED 0.44
Compound (SMILES): CC(=O)O.CCn1ccc2c(Oc3cc(CN)ncn3)cccc21
InChIKey: TUZABVDUGRULPD-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 268.32, ALogP 2.7, HBA 5, HBD 1, PSA 65.96, QED 0.79
Compound (SMILES): C[C@H](N(C)c1nc(-c2ccncc2)nc2cnccc12)C(F)(F)F
InChIKey: SBPQHDLJGZBWTL-JTQLQIEISA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 333.32, ALogP 3.47, HBA 5, HBD 0, PSA 54.8, QED 0.73
Compound (SMILES): Cc1nc(-c2nc3ccccn3c2NCc2ccc(C#N)cc2)c[nH]1
InChIKey: QDBMRJFIHQLFFQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 26780 nM (pChEMBL 4.570000171661377)
Descriptors: MW 328.38, ALogP 3.52, HBA 5, HBD 2, PSA 81.8, QED 0.6
Compound (SMILES): N#Cc1ccc(Cn2ccc3c(N4CCC(N5CCCCC5)CC4)ncnc32)cc1
InChIKey: GTUVRNDSGVASIF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in HEK-293 cells incubated for 90 mins by radioligand displacement assay based Cheng-Prusoff equation analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 400.53, ALogP 3.81, HBA 6, HBD 0, PSA 60.98, QED 0.67
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccc(-c6ccccn6)cc5)CC4)cn3)nccc12
InChIKey: IHCQQEZDLLAALX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of N-terminal GST-tagged recombinant human KDM4B (1 to 500 residues) expressed in baculovirus infected Sf9 insect cells assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 477.57, ALogP 3.99, HBA 7, HBD 1, PSA 92.59, QED 0.4
Compound (SMILES): O=C(NCc1cc(F)cc(Cl)c1)[C@@]1(O)CCN(c2cnc3[nH]cc(Cl)c3c2)C1=O
InChIKey: NTOUCDCJPJVSSW-IBGZPJMESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and MnCl2 as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 437.26, ALogP 2.79, HBA 4, HBD 3, PSA 98.32, QED 0.55
Compound (SMILES): COc1ccc(C(/C=C\CN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccsc2)cc1
InChIKey: HNJPWFZNUDBUJY-TVPGTPATSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by microbeta liquid scintillation counting method
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 477.63, ALogP 5.45, HBA 5, HBD 1, PSA 59, QED 0.42
Compound (SMILES): O=C(NCc1ccccc1)c1c(NC2CC2)[nH]c(=O)n(O)c1=O
InChIKey: HYNAOOYWCMQTPT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase expressed in Escherichia coli using [32P]-labeled oligonucleotide as substrate after 60 mins by strand transfer activity assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 316.32, ALogP 0.28, HBA 6, HBD 4, PSA 116.22, QED 0.59
Compound (SMILES): N#Cc1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2ccccc2O)c1
InChIKey: BJFUFFXWCYTXNH-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 449.46, ALogP 4.84, HBA 5, HBD 2, PSA 85.59, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(C(=O)N3CCCC3)cc2)cc1
InChIKey: VTKHIMXHKJXPBK-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDHK2 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 473.53, ALogP 4.14, HBA 5, HBD 3, PSA 110.18, QED 0.5
Compound (SMILES): S=C(Nc1cccnc1)NC1CCN(c2cc(OC3CCCCC3)ccn2)CC1
InChIKey: OGJJHCKCHPSGPD-UHFFFAOYSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Mus musculus
UniProt: Q99LR1
Assay: Inhibition of JJH350 binding to ABHD12 in mouse brain membrane proteome incubated for 20 mins by CuAAC fluorescence dependent gel-based competitive ABPP assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 411.58, ALogP 4.14, HBA 5, HBD 2, PSA 62.31, QED 0.72
Compound (SMILES): CCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(Cl)nc(N)nc21
InChIKey: RGOBXIPHRILFRR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 357.81, ALogP 3.25, HBA 8, HBD 2, PSA 121.67, QED 0.54
Compound (SMILES): Nc1n[nH]c2ccc(-c3cnc(-c4ccccc4-n4cnnn4)s3)cc12
InChIKey: ODIGOIQVBMQZDI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 9290 nM (pChEMBL 5.03000020980835)
Descriptors: MW 360.41, ALogP 2.91, HBA 8, HBD 2, PSA 111.19, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc3c2CC(=O)N3)cc1
InChIKey: DUHKHZXMXCIDES-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of human N-terminal His6-tagged TEV protease site linked DHPS expressed in Escherichia coli BL21 (DE3) assessed as reduction in radiolabelled amino-butylidene incorporation in eIF5A using [3H]Spermidine trichloride as substrate after 90 to 120 mins in presence of eIF5A and 14 uM NAD+ by Topcount scintillation counting method
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 308.38, ALogP 3.73, HBA 2, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): COc1cccc(-c2nc(-c3ccc4c(c3)CCCO4)c(C(OC(C)(C)C)C(=O)O)c3ccccc23)c1
InChIKey: DZOXMBDLYPHUKG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of LEDGF/p75-independant HIV1 His/FLAG-tagged integrase expressed in Escherichia coli BL21(DE3) by HTRF assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 497.59, ALogP 6.84, HBA 5, HBD 1, PSA 77.88, QED 0.31
Compound (SMILES): Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(Nc3ccncn3)n2)cc1
InChIKey: XQLHPFMGKSLXAG-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by ATP addition and measured after 30 mins by microfluidic mobility shift assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 433.52, ALogP 4.41, HBA 8, HBD 2, PSA 88.51, QED 0.48
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccc(F)cc2)n1
InChIKey: QKCZSIVFTZQMBT-QGZVFWFLSA-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-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 430.48, ALogP 2.74, HBA 5, HBD 3, PSA 111.63, QED 0.16
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3F)c2cc1O[C@H]1CCOC1
InChIKey: ACKFAYKNVGYYNC-RISCZKNCSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.46, ALogP 5.03, HBA 7, HBD 2, PSA 91.52, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)n(C2CCS(=O)(=O)C2)n1
InChIKey: SPYPKWOIAJUEGE-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 1034 nM (pChEMBL 5.989999771118164)
Descriptors: MW 401.45, ALogP 0.84, HBA 9, HBD 1, PSA 124.66, QED 0.67
Compound (SMILES): N#Cc1ccc(-c2ccc(OC3CCC(=O)NC3=O)cc2)cc1
InChIKey: LIDBPNAFSSGCOB-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of (-)-thalidomide-alexa fluor/pomalidomide-fluorescein conjugated probe from DDBI fused CRBN (unknown origin) measured after 60 mins by fluorescence polarization assay
Measurement: Kd <= 10000 nM (pChEMBL 5)
Descriptors: MW 306.32, ALogP 2.41, HBA 4, HBD 1, PSA 79.19, QED 0.88
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)C3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)sc2-c2ccc(C)cc2)cc1
InChIKey: NXEFSPQKVIRTBY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.66, ALogP 6.85, HBA 6, HBD 1, PSA 88.37, QED 0.21
Compound (SMILES): CN(C)CCOc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: RWZHELGYKXQYMX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in rat C6BU-1 cells measured up to 3 mins by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 504.65, ALogP 5.87, HBA 6, HBD 1, PSA 70.08, QED 0.42
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: PLZRUOWYXBPCKL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 372.9, ALogP 3.81, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): Cl.Cn1cnc(S(=O)(=O)N2CCN(C3(CNC(=O)c4c(Cl)cccc4OC(F)(F)F)CCC(F)(F)CC3)CC2)c1
InChIKey: BYDVBUUMMRALOR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 600.01, ALogP 3.66, HBA 7, HBD 1, PSA 96.77, QED 0.49
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S@+]([O-])CC(=O)OC(C)C)cc3)n2C)c(Cl)c1Cl
InChIKey: AAEJJVBIBMJYHI-STQSFFJQSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 525.45, ALogP 4.32, HBA 6, HBD 2, PSA 103.62, QED 0.34
Compound (SMILES): O=C(O)c1cc(C(=O)N2CCC(Cc3ccccc3)CC2)ccc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: INHUTAUIYCCWPF-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 533.05, ALogP 6.6, HBA 4, HBD 2, PSA 86.71, QED 0.29
Compound (SMILES): CC(=O)N1CCC(n2c(-c3cc(C)c(O)c(C)c3)nc3ccccc32)CC1
InChIKey: QVGBKDQATJHHLK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 363.46, ALogP 4.21, HBA 4, HBD 1, PSA 58.36, QED 0.74
Compound (SMILES): CC(=O)c1ccc(OCCCN2CCC(Cc3ccccc3)CC2)cc1O
InChIKey: NYHVOIUQHVNDME-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate measured after 30 mins by fluorimetric assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 367.49, ALogP 4.32, HBA 4, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): CCOc1cncc(Oc2cc(NC(=O)NC)ncc2-c2ccc(OCCO)nc2)c1
InChIKey: UBGFEQNFPUGRSW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose monitored over 5 mins in presence of NAD+ and glucose 6-phosphate 4% human serum albumin by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 425.45, ALogP 2.85, HBA 8, HBD 3, PSA 127.72, QED 0.48
Compound (SMILES): OC(CNc1ccccc1)CNc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: NQVWSOQVKRIWCE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 359.43, ALogP 4.38, HBA 5, HBD 3, PSA 70.32, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(CCO)c3)n[nH]c2c1
InChIKey: FNKHCCNFMOPNQT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 505.5, ALogP 5.67, HBA 5, HBD 3, PSA 95.83, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O
InChIKey: JNIOWEWPTYIEFO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 420.81, ALogP 4.09, HBA 4, HBD 2, PSA 103.78, QED 0.62
Compound (SMILES): C#CCN(C)Cc1ccccc1Cl
InChIKey: MHSYOEXUHOXGIY-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 = 139000 nM (pChEMBL 3.859999895095825)
Descriptors: MW 193.68, ALogP 2.4, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CCc1ccc2nc(N3CCC(N[C@H]4CCCOC4)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: GEUGRQYYFPZRCQ-FQEVSTJZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-50488-induced beta-arrestin migration after 4 hrs by FRET assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 421.55, ALogP 3.89, HBA 7, HBD 1, PSA 76.31, QED 0.67
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCN4C(=O)CC(c5c[nH]c6ccc(F)cc56)C4=O)CC3)c2c1
InChIKey: LAJRCGYWMBTWLT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-imipramine from human serotonin transporter expressed in HEK293 cells membranes incubated for 30 mins by microbeta scintillation counting analysis
Measurement: Ki = 1313 nM (pChEMBL 5.880000114440918)
Descriptors: MW 488.56, ALogP 4.52, HBA 4, HBD 2, PSA 81.43, QED 0.39
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)N[C@@H](CCC(=O)OC)C(=O)OC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: ZDTKEEBAYQDTPO-UODIDJSMSA-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 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 674.75, ALogP 3.2, HBA 11, HBD 4, PSA 202.81, QED 0.04
Compound (SMILES): Cc1nc2ncc(-c3cnn(C)c3)nc2n1Cc1ccc2ncccc2c1
InChIKey: CQJFVZQSLLEOKY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 640.9 nM (pChEMBL 6.190000057220459)
Descriptors: MW 355.41, ALogP 3.13, HBA 7, HBD 0, PSA 74.31, QED 0.5
Compound (SMILES): COc1cc(C2=NN(C(=O)Oc3ccccc3)C(c3ccc(O)c(OC)c3)C2)ccc1O
InChIKey: CYRQHRFOLPQMIP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 434.45, ALogP 4.47, HBA 7, HBD 2, PSA 100.82, QED 0.61