lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccn2c(=O)cc(CSc3nnc(NC(=O)Nc4ccccc4F)s3)nc12
InChIKey: IXPGJZFGSIADHR-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.5, ALogP 3.93, HBA 8, HBD 2, PSA 101.28, QED 0.36
Compound (SMILES): COc1ccc2[nH]cc(C3CCCN(CCCCn4c(=O)c(-c5ccc(C)cc5)c5ccccn5c4=O)C3)c2c1
InChIKey: LNLNARFMSLDYSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from recombinant human 5HT1A receptor expressed in CHO cell membranes measured after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 536.68, ALogP 5.59, HBA 6, HBD 1, PSA 71.74, QED 0.26
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccnn2CC)c1
InChIKey: BGUHSDDPJKEIPS-LJQANCHMSA-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 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 429.52, ALogP 2.42, HBA 6, HBD 3, PSA 116.56, QED 0.15
Compound (SMILES): Cc1cc(CNC(=O)[C@H](C)N)ccc1Oc1ccc(F)cc1.Cl
InChIKey: IKCROSXEEYQDIR-YDALLXLXSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin)
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 302.35, ALogP 2.89, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): CCC(C)(C)Cc1cn(CC(=O)O)c(CCc2ccc(-c3ccccn3)cc2)n1
InChIKey: TWQYVPPQCFDMDQ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in CHOK1 cells measured after 1 hrs by IP-One HTRF assay
Measurement: EC50 = 4085 nM (pChEMBL 5.389999866485596)
Descriptors: MW 391.52, ALogP 4.79, HBA 4, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)CN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)CN(S(C)(=O)=O)CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](C)CN(CC(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(=O)(=O)CCCC/C=C/CCCCS1(=O)=O)S(C)(=O)=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RPRWHESIZCGUBR-NEMOMTKUSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (unknown origin) by using (FITC)-labeled p53 peptide based fluorescence polarization competitive assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 2042.06
Compound (SMILES): O=c1[nH]nc(SCc2ccc(Cl)cc2Cl)c(=O)[nH]1
InChIKey: CPIVFBSMLUWACU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.16, ALogP 2.06, HBA 4, HBD 2, PSA 78.61, QED 0.85
Compound (SMILES): NC(=O)c1ccc(-c2cccnc2)cc1OC1CCNCC1
InChIKey: IZHBOEBZDIDTSZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 297.36, ALogP 1.98, HBA 4, HBD 2, PSA 77.24, QED 0.9
Compound (SMILES): Cc1nn(-c2ccc(CN)cc2)c(C)c1-c1ccc(F)cc1
InChIKey: BBLWVUFVBPWMEM-UHFFFAOYSA-N
Target: Acid-sensing ion channel 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q925H0
Assay: Inhibition of pH 5.5-stimulated mouse ASIC2a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 295.36, ALogP 3.75, HBA 3, HBD 1, PSA 43.84, QED 0.8
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N[C@@H](C)C(=O)NCc2ccc(F)cc2F)no1
InChIKey: ZUCKFGZJAOBNRP-VVMVZBAXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta-5c subunit using Suc-LLVY-AMC as substrate and measured every 30 secs for 30 mins by microtiter plate assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 567.59, ALogP 2.93, HBA 6, HBD 3, PSA 133.64, QED 0.35
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(C(=O)Cn2cc(CCCF)nn2)[C@H]2CCC[C@H](N3CCCC3)[C@H]21
InChIKey: XPPNLEJFCXIJTB-NLJOTIRTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 565.52, ALogP 3.79, HBA 6, HBD 0, PSA 74.57, QED 0.49
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)NCC(F)(F)C(F)(F)F)c2C)n1
InChIKey: MKSQCXIKBDRCPZ-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.26, ALogP 1.5, HBA 5, HBD 2, PSA 92.67, QED 0.8
Compound (SMILES): CC1CN(C(=O)c2nsc3cc(Nc4n[nH]c5cccnc45)ccc23)CC(C)O1
InChIKey: CLYLXPWSTOHYFP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 408.49, ALogP 3.56, HBA 7, HBD 2, PSA 96.03, QED 0.54
Compound (SMILES): CC(C)OC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1
InChIKey: PPKCPURZHRFPOW-MRXNPFEDSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 487.55, ALogP 3.44, HBA 7, HBD 1, PSA 107.36, QED 0.49
Compound (SMILES): O=C(NCc1ncccc1Cl)c1coc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: CWSCQQHVVDOUSC-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 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 410.87, ALogP 2.86, HBA 6, HBD 3, PSA 108.73, QED 0.39
Compound (SMILES): O=C(O)C12CC(C(=O)N3CC[C@@]4(S(=O)(=O)c5ccc(F)cc5)c5ccc(C(F)(C(F)(F)F)C(F)(F)F)cc5CC[C@@H]34)(C1)C2
InChIKey: VCOSISKXMJHFPP-ZSAXZHEQSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activity at PXR (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 637.54, ALogP 5.59, HBA 4, HBD 1, PSA 91.75, QED 0.34
Compound (SMILES): COc1ncc(-c2cc3c(c(OC[C@@H]4CN(C)CCO4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: LAKNCFVOLBSBLJ-KRWDZBQOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 449.53, ALogP 1.87, HBA 8, HBD 1, PSA 99.22, QED 0.68
Compound (SMILES): Cc1c(C(=O)N2CC3(C2)CC(F)(F)C3)cnn1-c1nc2cc[nH]c2c(=O)[nH]1
InChIKey: QQFAJQTXAYVFSG-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 374.35, ALogP 1.62, HBA 5, HBD 2, PSA 99.67, QED 0.71
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@H](C)O)c(F)c21
InChIKey: LRGJKKWCXGUDAA-KRWDZBQOSA-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 447.51, ALogP 3.59, HBA 5, HBD 3, PSA 87.38, QED 0.4
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(CCNC(=O)c3cccc(C(=O)NCCN([C@H](CCN4C(=O)c5ccccc5C4=O)C(=O)NO)S(=O)(=O)c4ccc(-c5ccc(OC)cc5)cc4)c3)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)NO)cc2)cc1
InChIKey: DYMSXYKQOWNDKR-RDTHBMROSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human proMMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition and measured every 10 secs for 15 mins in presence of APMA by fluorometric assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1235.32
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CNCCO)c4ccccc43)CC2)CC1
InChIKey: MWMHYNCBTDRUCG-GRGXKFILSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 397.61, ALogP 4.57, HBA 4, HBD 2, PSA 40.43, QED 0.67
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2-c2ccncc2)c1
InChIKey: YIMHTAOGZUMQLA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 327.39, ALogP 4.61, HBA 4, HBD 0, PSA 39.94, QED 0.55
Compound (SMILES): Cn1cc(-c2cnc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)nc2)cn1
InChIKey: CXWRSQDVQMEABQ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO expressed in Escherichia coli Rosetta measured after 1 hr microplate reader analysis
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 415.48, ALogP 3.7, HBA 7, HBD 0, PSA 64.66, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: IMIABEFKOHFRBE-HEVMGQKISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human FLAG-tagged MC4R expressed in HTLA cells assessed as induction of beta-arrestin recruitment after 18 hrs by Presto-tango assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 2237.53
Compound (SMILES): COc1ccc(C2=NN(c3nc(-c4ccc(OC)cc4)cs3)C(c3ccccc3O)C2)cc1
InChIKey: BFVUUXROSWZXNO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 preincubated for 10 mins followed by Mca-PLGL-Dpa-AR-NH2 substrate addition and measured for 5 mins by fluorescence assay
Measurement: IC50 = 11720 nM (pChEMBL 4.929999828338623)
Descriptors: MW 457.56, ALogP 5.89, HBA 7, HBD 1, PSA 67.18, QED 0.39
Compound (SMILES): Nc1ncnc2c1c(Sc1ccc(F)cc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: ADFFYGCSSCXBDJ-DFANHVJVSA-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 474.47, ALogP 0.52, HBA 11, HBD 3, PSA 168.47, QED 0.46
Compound (SMILES): Cc1nc(-c2ccc3c(c2)OCO3)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: PNVSGLKCKYGCFI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha MAPK (unknown origin) by ADP-Glo assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 362.39, ALogP 3.52, HBA 5, HBD 2, PSA 89.13, QED 0.74
Compound (SMILES): CCCCCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Br)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCC
InChIKey: CGFZBZQAMCKWGV-WSOYEBOPSA-N
Target: Geranylgeranyl transferase type-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P53611
Assay: Inhibition of RabGGTase (unknown origin) using YPTI as substrate protein and [3H]geranylgeranyl pyrophosphate incubated for 20 mins by scintillation counting assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 568.6, ALogP 6.66, HBA 4, HBD 1, PSA 74.68, QED 0.31
Compound (SMILES): C=CS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: KGWSQGUVJUGIPF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 413.5, ALogP 3.97, HBA 7, HBD 2, PSA 109.86, QED 0.6
Compound (SMILES): Cc1c(C(=O)N2C3CCC2CN(C(=O)OC(C)(C)C)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: MWSGCTVKNZBBRF-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 453.5, ALogP 1.74, HBA 8, HBD 1, PSA 117.83, QED 0.63
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(CC(=O)O)c(OCC)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: RHCCVIFZSNASGS-ZJSXRUAMSA-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 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 542.63, ALogP 3.4, HBA 7, HBD 4, PSA 158.16, QED 0.08
Compound (SMILES): Nc1cccc(Cl)c1Oc1ccc(CNc2ccc(Br)cc2)cc1
InChIKey: PIKDMEISNZLIII-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.71, ALogP 6.09, HBA 3, HBD 2, PSA 47.28, QED 0.51
Compound (SMILES): Nc1ccc2oc(N3CCN(CCc4ccccc4)CC3)nc2c1
InChIKey: VJAGVFWJPAWBKZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 322.41, ALogP 2.77, HBA 5, HBD 1, PSA 58.53, QED 0.75
Compound (SMILES): N#CN1C[C@H]2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3F)[C@H]2C1
InChIKey: NKSQYNVJOYRSIC-RNCFNFMXSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 342.3, ALogP 2.86, HBA 3, HBD 1, PSA 59.37, QED 0.63
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(CCCN(C)C)C2CCN(S(C)(=O)=O)CC2)n1
InChIKey: BDDOINWKYDXFNP-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 623.73, ALogP 2.18, HBA 12, HBD 0, PSA 122.05, QED 0.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIKey: PCJSMQDSBCAKTC-XFJTWUNKSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 926.09, ALogP -1.96, HBA 12, HBD 12, PSA 346.26, QED 0.03
Compound (SMILES): CCCN(C)C(=O)c1cnn(-c2nc(C)cc(=O)[nH]2)c1C
InChIKey: ZLJMGMHAULOKPN-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 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 289.34, ALogP 1.05, HBA 5, HBD 1, PSA 83.88, QED 0.91
Compound (SMILES): CN1CCCc2c1nc(N1CCC3(CC1)CN(CCO)c1cc(F)cc(F)c13)[nH]c2=O
InChIKey: VXRWQCMYTRYKQD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 ARC5-SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 431.49, ALogP 1.78, HBA 6, HBD 2, PSA 75.7, QED 0.77
Compound (SMILES): CC(C)CC(=O)N1CCc2nc(-c3ccc(Br)cc3)nc(N(C)Cc3ccccc3)c2C1
InChIKey: HVYWAAXJQNGKRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000744a HTR7
Measurement: Ki = 577.7 nM (pChEMBL 6.239999771118164)
Descriptors: MW 493.45, ALogP 5.47, HBA 4, HBD 0, PSA 49.33, QED 0.46
Compound (SMILES): COCCNc1cc(NC(=O)N2CCCc3cc(CN4CC[C@@H](OC)C4=O)c(C=O)nc32)ncc1C#N
InChIKey: LTUJTWUNXSABMP-OAQYLSRUSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 60 mins by caliper microfluidic mobility shift technology based assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 507.55, ALogP 1.95, HBA 9, HBD 2, PSA 149.78, QED 0.38
Compound (SMILES): Cc1cccn2c(=O)cc(CSc3nnc(NC(=O)Nc4cccc(Cl)c4)s3)nc12
InChIKey: NLXIAPANTURSOM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 112.5 nM (pChEMBL 6.949999809265137)
Descriptors: MW 458.96, ALogP 4.44, HBA 8, HBD 2, PSA 101.28, QED 0.34
Compound (SMILES): CN(C)[C@H]1CN(C(=O)c2nn(C)cc2NC(=O)c2cccc(-c3ccnc(NCC4CC4)c3)n2)C[C@@H]1O
InChIKey: WRVASTHDRACGEE-VXKWHMMOSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant N-terminal GST-tagged full-length IRAK4 expressed in baculovirus infected Sf9 insect cells using 5FAM-RKRQGSVRRRVH-COOH as substrate in presence of ATP by IMAP fluorescence polarization assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 504.6, ALogP 1.7, HBA 9, HBD 3, PSA 128.51, QED 0.42
Compound (SMILES): CC(C)(O)Cn1cc(-c2ccc(F)cc2)c(=O)c2c(Nc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)c(F)c3)nccc21
InChIKey: QXCQPZUJMKUWJJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant MET kinase domain (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 597.62, ALogP 6.39, HBA 8, HBD 3, PSA 118.37, QED 0.18
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOC[C@@H]2C)nc2sc(-c3cc[nH]n3)nc12
InChIKey: ZJXHODMMACVLQQ-NEPJUHHUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.5, ALogP 1.93, HBA 9, HBD 1, PSA 92.29, QED 0.71
Compound (SMILES): CC(C)(C)CNc1nccc(N2CCCNCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KDLDCZDZDXIBGD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of 2 nM [3H]UR-PI294 from human H3R expressed in Sf9 cell membranes co-expressing Gia2 and beta1gamma2 by competition binding assay
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 263.39, ALogP 1.73, HBA 5, HBD 2, PSA 53.08, QED 0.87
Compound (SMILES): O=C(Cc1ccccc1)N(Cc1ccccc1)C1CNCC1N(Cc1ccccc1)C(=O)Cc1ccccc1
InChIKey: RYNYNOMWYBXKIF-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 517.67, ALogP 4.87, HBA 3, HBD 1, PSA 52.65, QED 0.33
Compound (SMILES): COc1cc(CNCc2ccc(/C=C/C(=O)NO)cc2)cc(OC)c1
InChIKey: LSJRDDYESAWEKP-BQYQJAHWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 pre-incubated for 30 mins before substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1267 nM (pChEMBL 5.900000095367432)
Descriptors: MW 342.4, ALogP 2.51, HBA 5, HBD 3, PSA 79.82, QED 0.39
Compound (SMILES): COc1c([C@@H]2c3ccc4[nH]ncc4c3C[C@@H](C)N2CC(C)(F)F)ccc(/C=C/C(=O)O)c1F
InChIKey: JEIAHMFXVQYONO-WLXWTCBRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by in multiplexed cell assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 459.47, ALogP 4.8, HBA 4, HBD 2, PSA 78.45, QED 0.52
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC3COC3)cc21
InChIKey: BXFCAMAVLKVJMN-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 427.5, ALogP 3.47, HBA 5, HBD 2, PSA 76.38, QED 0.49
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)C3(CC3)NC4=O)c2)cc1
InChIKey: XZEZSTWTNXSAMC-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 460.56, ALogP 3.51, HBA 5, HBD 2, PSA 105.39, QED 0.61
Compound (SMILES): Cc1c(C(=O)N2CCC(C(C#N)CCF)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: YSUPGYWDVYJERL-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 411.44, ALogP 1.87, HBA 7, HBD 1, PSA 112.08, QED 0.69
Compound (SMILES): N#Cc1ccnc(Sc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)c1
InChIKey: OWGKKVLZIBVLKH-DGHXPGOUSA-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 482.48, ALogP -0.36, HBA 13, HBD 3, PSA 205.15, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: CAYKPWBPOWEFSV-KMIMAYJXSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 928.08, ALogP -1.48, HBA 11, HBD 12, PSA 334.82, QED 0.03
Compound (SMILES): COc1cc(Nc2cc(C)nc3ccc(C(F)(F)F)cc23)cc(OC)c1OC
InChIKey: JMDIQAYLFQAEEG-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of GAK (unknown origin) by in-cell pulse based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.38, ALogP 5.33, HBA 5, HBD 1, PSA 52.61, QED 0.64
Compound (SMILES): Cc1nn(CC(=O)N/N=C/c2ccccc2)c(=O)n1-c1ccc(C(=O)N/N=C/c2ccccc2)cc1
InChIKey: UUXGUHRRRWGLJM-ODBZBXGJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) by Ellman's method
Measurement: IC50 = 70.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 481.52, ALogP 2.26, HBA 8, HBD 2, PSA 122.74, QED 0.3
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCCc2ccccc2)C3)n(C)c1=O
InChIKey: ACFYHYGCTDCHLS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A 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 0.88, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): CNC(=O)c1ccc(-c2cccnc2)cc1
InChIKey: UINNOUDDZOOLBQ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 184000 nM (pChEMBL 3.7300000190734863)
Descriptors: MW 212.25, ALogP 2.11, HBA 2, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): CN(C)C(=O)Cc1ccc(Nc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIKey: KVPYCNKXJKRJAI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 405.93, ALogP 5.27, HBA 3, HBD 1, PSA 45.23, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)ncn2Cc1ccc(O)c2ncccc12
InChIKey: CPIHNVDLTFAAEW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential after 2.5 mins by Qpatch clamp assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 320.31, ALogP 3.25, HBA 6, HBD 1, PSA 94.08, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)n2cc3c(=O)oc4ccccc4c3n2)cc1
InChIKey: NONRNCNCBKJWDE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using diC8-PI(4,5)P2 as substrate incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 20840 nM (pChEMBL 4.679999828338623)
Descriptors: MW 382.44, ALogP 3.68, HBA 6, HBD 0, PSA 82.17, QED 0.49
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1)c1ccc2ccccc2c1
InChIKey: RNONDUSPYCKUMZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 596.11, ALogP 6.96, HBA 7, HBD 2, PSA 118.37, QED 0.21
Compound (SMILES): CC(C)=CCc1cc(/C=C/B2OC(C)(C)C(C)(C)O2)ccc1OC(=O)CCc1ccccc1
InChIKey: UIJXVKIETDMBCE-VHEBQXMUSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 446.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
InChIKey: PMHNNPNLAHCWDJ-BDVGLSKUSA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Displacement of TAMRA-AAG-SLQLPILHHAYLPSIGGV from recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells by fluorescence polarization assay
Measurement: Ki < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 1925.31
Compound (SMILES): N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HYBAKUMPISVZQP-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at FAP-tagged human GLP-1R expressed in HEK293 cells assessed as receptor internalization
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 555.61, ALogP 4.89, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](CO)NC(=O)C2(c3cccc(Cl)c3)CC2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: XKSHDWGSFRXJJZ-VABKMULXSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 705.08, ALogP 2.74, HBA 7, HBD 5, PSA 162.93, QED 0.14
Compound (SMILES): CCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: QEJRGURBLQWEOU-FKBYEOEOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 461.6, ALogP 3.34, HBA 5, HBD 3, PSA 113.6, QED 0.37
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(C#CC3CCCO3)n([C@H]3CCCNC3)c2n1
InChIKey: ITQFRPBHRRDOKY-PXYINDEMSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 407.3, ALogP 2.9, HBA 5, HBD 2, PSA 82.17, QED 0.75
Compound (SMILES): N=C(N)NCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: MXUQXVORWUNYNA-YFNVTMOMSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QWJ9
Assay: Inhibition of human biotinylated VEGF-A165 binding to Fc-tagged recombinant rat NRP1 receptor after 2 hrs by colorimetric analysis
Measurement: IC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 666.83, ALogP -2.6, HBA 9, HBD 11, PSA 311.96, QED 0.04
Compound (SMILES): O=C(c1ccc(-c2ccc3ccccc3n2)cc1)N1CCN(C(=O)C2(O)CC2)CC1
InChIKey: MGWIMGUJYJRYQH-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FASN in human BT474 cells preincubated for 1 hr followed by [14C]-acetate addition and measured after 4 hrs by scintillation counting assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 401.47, ALogP 2.71, HBA 4, HBD 1, PSA 73.74, QED 0.73
Compound (SMILES): COc1cccc(CN(C)C(=O)Cn2c3ccccc3c3cc(Br)ccc32)c1
InChIKey: CDLCLZWDPZJVCC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 437.34, ALogP 5.22, HBA 3, HBD 0, PSA 34.47, QED 0.43
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cn1nnnc1Sc1ccccc1)C(C)OCC#CC#CCO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cn1nnnc1Sc1ccccc1
InChIKey: CDUYVSXKBIKUNH-XLRVQWQSSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR2/BIR3 domain (unknown origin)
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 969.21, ALogP 1.65, HBA 18, HBD 4, PSA 228.54, QED 0.08
Compound (SMILES): CCC/C=C/COCC(=O)Nc1cccc(-c2nc3ncccc3o2)c1
InChIKey: UEXQNKRCLAUNPW-SNAWJCMRSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 351.41, ALogP 4.2, HBA 5, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)O)c(C(=O)O)c2)n1)[C@@H](CC)N(O)C=O.O=C(O)C(F)(F)F
InChIKey: YKGZPAJFRUHGBI-TVNLMDKXSA-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 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 528.56, ALogP 2.77, HBA 7, HBD 5, PSA 186.23, QED 0.08
Compound (SMILES): NS(=O)(=O)NCCNc1nonc1/C(=N/O)N[C@H]1Cc2ccc(F)cc21
InChIKey: MSCIHUFSFVFHHV-JTQLQIEISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells stimulated with IFNgamma using L-tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 385.38, ALogP -0.56, HBA 8, HBD 5, PSA 167.76, QED 0.14
Compound (SMILES): COc1cc(Nc2cc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)ccn2)cc(OC)c1OC
InChIKey: PPPBABYZSRYBJZ-NRFANRHFSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK (catalytic domain 1058 - 1620 residues) expressed in baculovirus system assessed as decrease in substrate phosphorylation using TK peptide as substrate preincubated with enzyme for 30 mins followed by substrate addition by HTRF method
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 490.6, ALogP 4.69, HBA 7, HBD 2, PSA 84.95, QED 0.45
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)[C@@H](C)CC)C(=O)O
InChIKey: FYJNEFRJQDIQCJ-LMXUZNBISA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 954.14, ALogP -1.13, HBA 12, HBD 13, PSA 355.05, QED 0.03
Compound (SMILES): OC1CN=C2c3ccn([C@@H]4O[C@H]([C@H](O)c5ccc(Cl)cc5)[C@@H](O)[C@H]4O)c3N=CN21
InChIKey: LTPABOINPMWTKU-BHUSIORFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Binding affinity to human recombinant PRMT5/MEP50 expressed in baculovirus infected High-five cells using histone 4 peptide as substrate assessed as inhibitory constant in presence of [3H]SAM measured upto 120 mins by jump dilution experiment based assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 418.84, ALogP 0.55, HBA 9, HBD 4, PSA 123.04, QED 0.58
Compound (SMILES): CCC(=O)N[C@@H]1C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: ZYQOFJMYFTVXSE-ODOYRXLASA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in human tsA201 cells assessed as reduction in glycine-induced response by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 405.5, ALogP 1.6, HBA 4, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): CCCc1nc2ccccc2n1Cc1ccc2c(c1)COc1c(F)cccc1/C2=C(\C)c1noc(=O)[nH]1
InChIKey: BDFGSBMZSWGCQA-YZSQISJMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in human MKN45 cells assessed as induction of cell aggregation incubated for 5 days by Hoechst 33342 staining based IN cell analyzer method
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 496.54, ALogP 5.72, HBA 6, HBD 1, PSA 85.94, QED 0.34
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3cnn4cc(CO)cnc34)c(N3CCOCC3)cc2O1
InChIKey: KEUQCUNYLCYRPZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human THP1-Xblue-MD2-CD14 cells assessed as reduction in LPS-induced NFkappaB transcription by measuring alkaline phosphatase level preincubated for 1 hr followed by LPS stimulation and measured after 20 hrs by quanti-blue reagent based reporter assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 423.47, ALogP 2.02, HBA 8, HBD 2, PSA 101.22, QED 0.66
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Nc2ccc3c(c2)OCO3)[C@H](C)OC(=O)[C@@H]2CCCN2C1=O
InChIKey: RRCVSNDNPXUVFE-AGLXQPSFSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 823.85, ALogP 1.72, HBA 10, HBD 4, PSA 205.02, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCCCCN[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H]2COC(=O)N21
InChIKey: ACEPQQMRMFJNFI-ZBRFXRBCSA-N
Target: Lysosomal alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: O00754
Assay: Inhibition of Lysosomal alpha-mannosidase in wild-type human fibroblast cell lysates using 4-methylumbelliferone alpha-D-mannopyranoside as a reporter substrate incubated for 60 mins by fluorescence method
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 445.56, ALogP 1.07, HBA 8, HBD 5, PSA 140.59, QED 0.3
Compound (SMILES): COc1cccc(-n2c(=O)[nH]c(=O)n(-c3ccc(Oc4ccccc4)cc3)c2=O)c1
InChIKey: ZVEMQBZPRQIKHI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Agonist activity at FGFR1 (unknown origin) in expressed in U2OS cells incubated for 3 hrs and measured after 60 hrs in presence of (bFGF(FGF-2))by fluorescence complementation assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 403.39, ALogP 2.48, HBA 7, HBD 1, PSA 95.32, QED 0.55
Compound (SMILES): CCOC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1
InChIKey: HCDAVCLCBXIYPW-QGZVFWFLSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C]-serine incubated for 72 hrs using [13C]glucose as substrate by LC-MS/MS analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 527.43, ALogP 3.59, HBA 7, HBD 2, PSA 114.7, QED 0.43
Compound (SMILES): Cl.Cl.Fc1ccc(CCN2CCN(CCc3ccc(F)cc3)CC2)cc1
InChIKey: NPLLOZKOGWHAHR-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat whole brain homogenate (excluding cerebellum) after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 330.42, ALogP 3.37, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): O=C(c1ccc(-c2ccccc2NS(=O)(=O)c2ccc(F)cc2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: CHVVDDGGNOHSOG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 507.49, ALogP 5.71, HBA 5, HBD 2, PSA 83.47, QED 0.2
Compound (SMILES): N#Cc1ccc(CCc2nc(CCC(=O)NO)cs2)cc1
InChIKey: HBHDRMBFGKOSPT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 119.7 nM (pChEMBL 6.920000076293945)
Descriptors: MW 301.37, ALogP 2.24, HBA 5, HBD 2, PSA 86.01, QED 0.63
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c2c(-c3ccccc3)c(C(F)(F)F)nn12
InChIKey: UIYJADNOJJZFPV-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 200 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 400.32, ALogP 4.28, HBA 5, HBD 1, PSA 93.3, QED 0.41
Compound (SMILES): Cc1nc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)O)cc3)n2C)c(Cl)c1Cl
InChIKey: SNDYHSWJKZYFLY-CQSZACIVSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 1998 nM (pChEMBL 5.699999809265137)
Descriptors: MW 500.36, ALogP 2.51, HBA 7, HBD 3, PSA 138.59, QED 0.45
Compound (SMILES): CCCC(=O)c1c(O)c(CC2=C(O)[C@](C)(C/C=C(\C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c(O)c(CC=C(C)C)c1OC
InChIKey: FDKOJCRVMVQXER-YYDUIWCQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Wistar rat brain MAOA using kynuramine as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 608.77, ALogP 8.03, HBA 8, HBD 4, PSA 141.36, QED 0.09
Compound (SMILES): CC(C)CCc1c(OCCCCOc2ccc(/C=C/C(=O)NO)cc2)ccc2c1OC(=O)CC2
InChIKey: PTVWHQIQOVJYBE-OVCLIPMQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human His-tagged HDAC6 expressed in baculovirus infected insect cells using Boc Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 82.62 nM (pChEMBL 7.079999923706055)
Descriptors: MW 467.56, ALogP 4.88, HBA 6, HBD 2, PSA 94.09, QED 0.12