lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)CC[C@H](NC(=O)[C@H](CC(=O)OCC)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(OC)ccc2[nH]1)C(=O)OC
InChIKey: QOKRGEHXMDIMMZ-QMOZSOIISA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 702.76, ALogP 3.11, HBA 10, HBD 4, PSA 191.22, QED 0.09
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)C[C@H]2CC[C@H](NCc3ccc(F)cn3)CC2)CC1)c1cc(C2CC2)on1
InChIKey: BJBVCVJJHUAAGV-IRJFHVNHSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 519.64, ALogP 2.96, HBA 7, HBD 2, PSA 117.43, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nc3cc(O)c(O)cc3s2)cc1
InChIKey: QRPSEAYDNJVXNM-AWEZNQCLSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal hexa-histidine tagged Zika virus NS2B/NS3 protease expressed in Escherichia coli BL21-Gold (DE3) using fluorogenic AMC-substituted peptide boc-GRR-7-amino-4-methylcoumarin measured every 30 secs for 10 mins by fluorometric assay
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 433.51, ALogP 2.81, HBA 7, HBD 3, PSA 119.83, QED 0.54
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cc(-c2ccccc2)ccc1F
InChIKey: MRSZFKKARPPDOC-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 370.4, ALogP 3.12, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cc([C@]3(O)CC[C@@H](O)CC3)ccc2n1
InChIKey: QTDYRMCGEYQZQM-RGNVDHMSSA-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 459.51, ALogP 5.56, HBA 5, HBD 3, PSA 78.27, QED 0.48
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncn3)cc2)c1
InChIKey: MBRVCJRFWYHVHE-CQSZACIVSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system using STK S2 peptide substrate and and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 333.39, ALogP 3.64, HBA 4, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: NJHFENJMDCJHSR-LJAQVGFWSA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Inhibition of YAP1 (unknown origin) assessed as disruption in YAP1/OCT4 interaction by ELISA
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 528.65, ALogP 4.34, HBA 5, HBD 1, PSA 84.94, QED 0.37
Compound (SMILES): CCCN(C(=O)/C=C/C(=O)c1ccc(C)cc1)C(C(=O)NC1CCCCC1)c1ccc(C)cc1
InChIKey: WSLBLIIKNTWBOH-VHEBQXMUSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q16881
Assay: Inhibition of TrxR in human SH-SY5Y cells using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by Ellman's method
Measurement: IC50 = 81630 nM (pChEMBL 4.090000152587891)
Descriptors: MW 460.62, ALogP 5.47, HBA 3, HBD 1, PSA 66.48, QED 0.4
Compound (SMILES): Cc1nc(-c2ccco2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: ORASXEURMWARRB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) by ADP-Glo assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 308.34, ALogP 3.39, HBA 4, HBD 2, PSA 83.81, QED 0.77
Compound (SMILES): C#CCOc1cccc(/C=N/Cc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: BNEZJYRFEPFBQH-CPNJWEJPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 2899 nM (pChEMBL 5.539999961853027)
Descriptors: MW 328.39, ALogP 1.97, HBA 4, HBD 1, PSA 81.75, QED 0.65
Compound (SMILES): CN1CCN(c2nc(-c3ccc(Cl)c(Cl)c3)nc3[nH]cnc23)CC1
InChIKey: WQSCGXGBGUKIOC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in CHO-A1 cells incubated for 60 mins by scintillation counting method based radioligand competitive binding assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 363.25, ALogP 3.08, HBA 5, HBD 1, PSA 60.94, QED 0.76
Compound (SMILES): O=C(NCc1ccc(OC(c2ccccc2)c2ccccc2)cc1)n1cccn1
InChIKey: OEFIQXLJLCSBCW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of FP-rhodamine probe binding to MGLL in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.45, ALogP 4.81, HBA 4, HBD 1, PSA 56.15, QED 0.52
Compound (SMILES): CN(C)Cc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)cn3c2)c1
InChIKey: WWMLMXHVKXKZJF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full-length Gal4-fused NOT (unknown origin) expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 361.88, ALogP 5.38, HBA 3, HBD 0, PSA 20.54, QED 0.49
Compound (SMILES): COc1cc(F)c(Cl)c2cc(C(=O)N[C@H](C)c3ccc(C(=O)O)cc3)n(C)c12
InChIKey: FBOWPSNTGAWTNL-SNVBAGLBSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 404.83, ALogP 4.17, HBA 4, HBD 2, PSA 80.56, QED 0.67
Compound (SMILES): O=c1[nH]cc(S(=O)(=O)Nc2ccc(-c3cn(-c4ccc(Cl)cc4)nn3)cc2)c(=O)[nH]1
InChIKey: DXPXVDORCTUJKK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase using dUMP as substrate by spectrophotometric method
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 444.86, ALogP 1.77, HBA 7, HBD 3, PSA 142.6, QED 0.43
Compound (SMILES): CC(=O)NCC[C@@H]1C[C@@H](c2ccc(F)c(F)c2)[C@H](NC(=O)c2cc(-c3c(Cl)cnn3C)c(Cl)o2)CN1
InChIKey: HOWUBAQZDOOOAH-QEEYODRMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 540.4, ALogP 4.04, HBA 6, HBD 3, PSA 101.19, QED 0.42
Compound (SMILES): c1cnc2[nH]nc(Nc3ccc4c(C5CCCC5)noc4c3)c2c1
InChIKey: OGLVFFJPJFVZQX-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 319.37, ALogP 4.5, HBA 5, HBD 2, PSA 79.63, QED 0.58
Compound (SMILES): COc1ccc(CC(=O)n2nc(OCCCN3CCCCC3)c3ccccc32)cc1
InChIKey: ZBCHIUUIHNLGDU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate by Ellman's assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.51, ALogP 4.18, HBA 6, HBD 0, PSA 56.59, QED 0.52
Compound (SMILES): COP(C)(=O)N1CCC(Nc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: ZABJXVCFZXHWQG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate incubated for 48 hrs
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 477.23, ALogP 3.17, HBA 8, HBD 3, PSA 125.11, QED 0.19
Compound (SMILES): O=C(NCc1ncccc1F)c1noc(CCNCCc2nc3ccccc3[nH]2)n1
InChIKey: CYNMZWPQJUNAMO-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 2009 nM (pChEMBL 5.699999809265137)
Descriptors: MW 409.43, ALogP 1.78, HBA 7, HBD 3, PSA 121.62, QED 0.36
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: NHRIXPUUHPONLJ-WHJRLZPXSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 6196 nM (pChEMBL 5.210000038146973)
Descriptors: MW 3486.11
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)O/N=C2\C=C(N[C@H](Cc3ccccc3)C(=O)Nc3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)cc1
InChIKey: FGEVAZCXHQJRNW-DBMSAFSUSA-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 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 675.73, ALogP 7.03, HBA 7, HBD 2, PSA 113.93, QED 0.18
Compound (SMILES): CC(Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O)c1cnc(N)nc1
InChIKey: FXTGYTSSKMMVHL-CPSFFCFKSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 451.3, ALogP 3.33, HBA 8, HBD 2, PSA 118.64, QED 0.68
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCCN(Cc4cccc(Br)c4)C3)cc2oc1=O
InChIKey: VMOZXXDRTUKKLO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in microsomes of baculovirus-infected insect cell using kynuramine as substrate preincubated for 20 mins followed by protein addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 456.38, ALogP 5.46, HBA 4, HBD 0, PSA 42.68, QED 0.48
Compound (SMILES): CC(O)(C#Cc1cccc(-n2cc(Cl)c3cnc(N)nc32)c1)c1nccs1
InChIKey: CSNSYLOGBJIUCW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 2061 nM (pChEMBL 5.690000057220459)
Descriptors: MW 395.88, ALogP 3.37, HBA 7, HBD 2, PSA 89.85, QED 0.51
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
InChIKey: UVWAYKJBNQXQMZ-NWUQUFKNSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1628.81
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(C(C)C)cc2)c(-c2cn(C)c(=O)c3cncn23)c1
InChIKey: PJMXLKGVJMUHCZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain1 (unknown origin) using peptide H4 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by alphascreen assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 466.56, ALogP 4.38, HBA 7, HBD 1, PSA 94.7, QED 0.44
Compound (SMILES): CN1CCCN[C@@H](Cc2ccc(Cl)cc2)CC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N[C@H](Cc3ccc(Cl)c(Cl)c3)CC1=O)C2=O
InChIKey: ZIUYZOGCNJEFPD-QXIHQKPUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to N-terminal his6-tagged human recombinant Mcl-1 expressed in Escherichia coli assessed as dissociation constant by SPR analysis
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 713.11, ALogP 4.98, HBA 5, HBD 3, PSA 110.85, QED 0.35
Compound (SMILES): C[C@H](NC(=O)c1nc(-c2ncc(-c3ccccc3)s2)sc1C1CC1)c1ccc(C(=O)NO)cc1
InChIKey: SELDFFFQCMDDJR-AWEZNQCLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-RHKK(Acetyl)-AMC peptide as fluorogenic substrate pre-incubated for 30 mins followed by substrate addition and measured for 60 mins by fluorescence based analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 490.61, ALogP 5.42, HBA 7, HBD 3, PSA 104.21, QED 0.24
Compound (SMILES): CCC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: LLJGSOWEDLLWCV-ZNTNFDNYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor expressed in CHO-K1 cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 487.73, ALogP 6.76, HBA 3, HBD 1, PSA 40.54, QED 0.48
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)B(O)O)[C@@H](CS)NCc1ccccc1
InChIKey: BUZSQQWFRAWZOA-SJORKVTESA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial N-terminal His-tagged TEV protease site linked TEM-1 (24 to 286 amino acids) expressed in Escherichia coli Transetta (DE3) preincubated for 10 mins followed by FC5 fluorescent substrate addition by fluorescence assay
Measurement: Ki = 28020 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.27
Compound (SMILES): Nc1nc(N/N=C/c2ccc(C(F)(F)F)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NWBCWRIQUQNCRT-NLZKIDJSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting method
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 453.38, ALogP 0.48, HBA 11, HBD 5, PSA 163.93, QED 0.27
Compound (SMILES): O=c1[nH]c(SCCN2CCN(c3ccccn3)CC2)nc2ccccc12
InChIKey: AFXJUCILCGBUNX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human C-terminal His-tagged PARP1 expressed in baculovirus infected Sf9 cells using chicken core histone as substrate incubated for 20 mins followed by [32P[-NAD+ addition and further incubated for 1 hr by liquid scintillation counter
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 367.48, ALogP 2.23, HBA 6, HBD 1, PSA 65.12, QED 0.55
Compound (SMILES): COC(=O)CCC[C@H](O)[C@H](O)/C=C/c1nc(C)n(C)c1[C@H](C)O
InChIKey: QXDDTSFDBMUCQY-PQSVRLDZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as inhibition of LPS-induced NFkB signalling activation pretreated for 30 mins followed by LPS stimulation for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 326.39, ALogP 0.86, HBA 7, HBD 3, PSA 104.81, QED 0.61
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCc1ccc(OC(F)F)cc1)C(=O)O
InChIKey: LQBVDJHPCQYCQH-PXLXIMEGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist actvity in pFA-GAL4-DBD fused PPARgamma LBD (unknown origin) transfected in HEK293T cells assessed as inhibition of rosiglitazone-induced PPARgamma transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 631.59, ALogP 8.68, HBA 6, HBD 1, PSA 87.11, QED 0.11
Compound (SMILES): C=CC(=O)N1CCCC(n2nc(-c3cc(N4CCOCC4)n(C)n3)c3c(N)ncnc32)C1
InChIKey: OSPBHLWSQHFCKU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62689
Assay: Inhibition of JAK2 in Lewis rat T cells assessed as reduction in ConA/CD3/CD28-induced cell proliferation measured after 72 hrs by alamar blue staining based fluorescence assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 437.51, ALogP 1, HBA 10, HBD 1, PSA 120.22, QED 0.6
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C1CC1
InChIKey: HQAFQRVIFUNAKT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 280.34, ALogP 2.3, HBA 6, HBD 2, PSA 95.64, QED 0.75
Compound (SMILES): COc1cccc(CN2CC=C(c3c[nH]c4ccc(OC)cc34)CC2)c1
InChIKey: WJNOYXHHRTXPLU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human D2S receptor expressed in CHOK1 cell membranes measured after 120 mins
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 348.45, ALogP 4.47, HBA 3, HBD 1, PSA 37.49, QED 0.74
Compound (SMILES): C[C@](O)(Cn1ccc2cc(F)c(-c3ccccc3)cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: WSFDKVVCCBQKCQ-VWLOTQADSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of R1881-induced receptor transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 481.45, ALogP 5.73, HBA 4, HBD 2, PSA 78.05, QED 0.36
Compound (SMILES): CC(C)(C)Cc1noc2cc(Nc3n[nH]c4ncccc34)ccc12
InChIKey: YJCCTRVYZHQXGH-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 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 321.38, ALogP 4.43, HBA 5, HBD 2, PSA 79.63, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc(C(=O)NC3CCNCC3)o2)cc1
InChIKey: FBOQUPASYJUKKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins by phenol red staining-based stopped flow CO2 hydrase assay
Measurement: Ki = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 350.4, ALogP 0.47, HBA 6, HBD 3, PSA 127.32, QED 0.74
Compound (SMILES): COC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIKey: DPVDSDFALLOAPC-BQFCYCMXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in prostaglandin production preincubated for 10 mins followed by arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 519.56, ALogP -0.8, HBA 8, HBD 4, PSA 172.24, QED 0.28
Compound (SMILES): CC1(C)CCc2c(C(=O)N[C@H]3CN4C(=N)N[C@@H](CN5C(=O)CCC5=O)[C@@H]5NC(=N)N[C@@]54C3(O)O)cccc21
InChIKey: IQHONDJJWBQSAN-GJFMVHJQSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 524.58, ALogP -1.75, HBA 7, HBD 8, PSA 193.97, QED 0.17
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cccnc3)c(O)c(F)c2Br)C1=O
InChIKey: XSLNFYCMQHAUGW-SDQBBNPISA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 439.26, ALogP 3.93, HBA 6, HBD 1, PSA 79.73, QED 0.73
Compound (SMILES): O=C(Nc1ccc(CO)cc1)c1c[nH]c2ccc(Cl)cc12
InChIKey: OYAKZSICSLMMOV-UHFFFAOYSA-N
Target: Na(+)/H(+) exchange regulatory cofactor NHE-RF1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14745
Assay: Inhibition of NHERF1 in human Ls174T cells stably transfected with Dox-inducible shRNA for beta-catenin (Ls174Tsh-beta-Cat) assessed as inhibition of cell growth incubated for 72 hrs by absence of doxycycline by MTT assay
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 300.75, ALogP 3.57, HBA 2, HBD 3, PSA 65.12, QED 0.69
Compound (SMILES): COc1ccc2[nH]cc(C3CCCN(CCCCn4c(=O)c(-c5ccccc5Cl)c5n(c4=O)CCCC5)C3)c2c1
InChIKey: AVFWSTCESWHXRU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 561.13, ALogP 5.82, HBA 6, HBD 1, PSA 72.26, QED 0.28
Compound (SMILES): N#CN1CC[C@@H](NC(=O)N2CCCN(Cc3ccccc3)CC2)C1
InChIKey: FIFVRPXHZHLARI-QGZVFWFLSA-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 327.43, ALogP 1.46, HBA 4, HBD 1, PSA 62.61, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)CCN(Cc2ccc(C(=O)NO)cc2)C(=O)c2cc(C)cc(C)c2)cc1
InChIKey: BNKSQBVDOVWOLC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length N-terminal GST-tagged human HDAC6 expressed in baculovirus infected Sf9 cells using Z-Lys(Ac)-AMC as substrate incubated for 90 mins followed by trypsin addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 459.55, ALogP 4.4, HBA 4, HBD 3, PSA 98.74, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)/C(Cc2cccc(Br)c2)=N/OC2CCCCO2)cc1
InChIKey: DYMRTOZBPPIWDZ-NCELDCMTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 510.41, ALogP 2.85, HBA 6, HBD 2, PSA 120.08, QED 0.42
Compound (SMILES): N#Cc1ccc(C(=O)NCc2cccc(Cn3cnc4ccccc43)c2)cc1
InChIKey: LFSPEEMMTVMDAK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 transfected in P815 cells assessed as reduction in L-Kyn level measured after 16 hrs by HPLC analysis
Measurement: IC50 = 111.7 nM (pChEMBL 6.949999809265137)
Descriptors: MW 366.42, ALogP 3.89, HBA 4, HBD 1, PSA 70.71, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ccc2N2CCCCC2)ccc1C
InChIKey: LTZMKTRBHXYEOB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of cathepsin C in human U937 cells using H-Gly-Phe-AFC as substrate preincubated for 4 hrs followed by substrate addition and measured after 60 mins
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 526.69, ALogP 5.79, HBA 7, HBD 2, PSA 72.97, QED 0.36
Compound (SMILES): Cc1cnc(Nc2ccnn2C)nc1-c1cn2c(n1)C(=O)N(Cc1ccc(F)c(F)c1)CC2
InChIKey: GGHDHMVFBOLCFR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MEK U911-activated ERK2 (unknown origin) using ERKtide as substrate preincubated for 20 mins followed by substrate addition in presence of 1 mM ATP after 10 mins by rapidfire mass spectrometry analysis
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 450.45, ALogP 3.06, HBA 8, HBD 1, PSA 93.76, QED 0.5
Compound (SMILES): ClCc1ccc(C(C[n+]2ccn(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)c2)OCc2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QFAZWBSIQZNXKF-UHFFFAOYSA-N
Target: Protein phosphatase EYA2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00167
Assay: Inhibition of GST-fused human Eya2 ED (253 to 538 residues) expressed in Escherichia coli pre-incubated for 10 mins before phosphorylated H2AX peptide substrate addition and further incubated for 40 mins by malachite green-based secondary phosphatase assay
Measurement: IC50 = 18250 nM (pChEMBL 4.739999771118164)
Descriptors: MW 666.28, ALogP 10.38, HBA 2, HBD 0, PSA 18.04, QED 0.11
Compound (SMILES): CCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(C(F)(F)F)cc3Cl)CCC(F)(F)CC2)CC1.Cl
InChIKey: DFFQNRFTEGTDEY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter-2 expressed in HEK293 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 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 531.98, ALogP 4, HBA 4, HBD 1, PSA 69.72, QED 0.56
Compound (SMILES): O=C(O)[C@@H](Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1
InChIKey: DDTQLPXXNHLBAB-ZDUSSCGKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 330.69, ALogP 4.56, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): O=C(O)C[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1
InChIKey: YBQLZPRLWZZECJ-OXQOHEQNSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in HEK293T cell co-expressing G-alpha15-BLA measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 542.51, ALogP 5.3, HBA 8, HBD 2, PSA 125.72, QED 0.31
Compound (SMILES): CCCn1nc(C(=O)N(C)C)c2c1CCC(NCc1ccc(F)cc1)C2
InChIKey: PAPJMRCXQLSVQT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma2 receptor (unknown origin) after 120 mins in presence of sigma1 antagonist (+)-SKF10047 by microbeta scintillation counting method
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 358.46, ALogP 2.78, HBA 4, HBD 1, PSA 50.16, QED 0.86
Compound (SMILES): CN(C)c1nc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccc(Cl)cc2)n1
InChIKey: AGOBFHZJUIVCLJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 462.92, ALogP 2.63, HBA 8, HBD 4, PSA 155.23, QED 0.44
Compound (SMILES): O=C1Cc2cc(OCCc3ccc(F)cc3)ccc2N1
InChIKey: WHYLGIDKJSHVSR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 15 mins by resorufin dye-based fluorescence assay
Measurement: IC50 = 190100 nM (pChEMBL 3.7200000286102295)
Descriptors: MW 271.29, ALogP 2.94, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCn4c(Cc5cccc(F)c5)nnc4C3)cc1)C2=O
InChIKey: CIRFJDIMELYXKB-UCQKPKSFSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 523.52, ALogP 3.38, HBA 7, HBD 1, PSA 120.41, QED 0.4
Compound (SMILES): Cc1cc(CN2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)CC2)c(C(F)(F)F)o1
InChIKey: NAVRXMQJOBCIHH-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 667.63, ALogP 5.47, HBA 8, HBD 1, PSA 89.64, QED 0.25
Compound (SMILES): c1ccc(CNc2ccn3ncc(-c4ccc5c(c4)OCO5)c3n2)nc1
InChIKey: RXTDUBQECRDFEV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804M mutant (unknown origin)expressed in human BaF3 cells assessed as reduction in cell viability incubated for 48 hrs by celltiter glo luminescence cell viability assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 345.36, ALogP 3.13, HBA 7, HBD 1, PSA 73.57, QED 0.61
Compound (SMILES): Nc1nc(N/N=C/c2ccc3ncccc3c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BYMKGFLXFZSJRJ-SNIPAVBPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting method
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 436.43, ALogP 0.01, HBA 12, HBD 5, PSA 176.82, QED 0.21
Compound (SMILES): CCCCCCC(C)(C)c1cc(OCCCO)c2c(c1)OC(C)(C)c1cn(C)nc1-2
InChIKey: VPWVZUNDANMHMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 414.59, ALogP 5.72, HBA 5, HBD 1, PSA 56.51, QED 0.5
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: VWUPCGNMNWPVBU-BYAHIMNHSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 2868.55
Compound (SMILES): O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c1
InChIKey: OUEUQOFGGRRASZ-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant human C-terminal His6-tagged ERAP1 expressed in baculovirus infected BTA-TN-5B1-4 insect cells using WRCYEKMALK as substrate measured after 10 mins by LC-MS analysis
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 462.88, ALogP 4.85, HBA 4, HBD 2, PSA 86.71, QED 0.66
Compound (SMILES): S=C(NCc1ccccc1)NNc1c2c(nc3ccccc13)CCCC2
InChIKey: GHGXCYPXBDQVRC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 secs by spectrophotometry based Ellman's method
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 362.5, ALogP 4.1, HBA 3, HBD 3, PSA 48.98, QED 0.48
Compound (SMILES): Cc1cccc(CNC2CCN(Cc3ccccc3)CC2)c1
InChIKey: YWXGLRXKEHBFPE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine iodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 294.44, ALogP 3.75, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): Nc1ncnc2c1c(Sc1ccccc1F)nn2[C@H]1C[C@H](O)[C@H](COS(N)(=O)=O)O1
InChIKey: AJJJGLHJXZOKIV-JBLDHEPKSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 456.48, ALogP 0.57, HBA 11, HBD 3, PSA 168.47, QED 0.48
Compound (SMILES): Cl.NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCCO)cc2)s1
InChIKey: MUAKDVLZFXOGTQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.49, ALogP 1.2, HBA 7, HBD 2, PSA 114.53, QED 0.75
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3nc(C(C#N)C(=O)NCC(=O)NC4CC4)sc3c2)cc1F
InChIKey: BWDWWEPOLBQNID-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Inhibition of hepatic lipase (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 479.54, ALogP 2.81, HBA 6, HBD 2, PSA 115.19, QED 0.54
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1
InChIKey: WRMGHAIELHWDTI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 442.47, ALogP 4.63, HBA 5, HBD 2, PSA 97.64, QED 0.44
Compound (SMILES): Nc1nc(S)nc(O)c1/N=C/c1ccccc1
InChIKey: SAKOXVNKDMWWLF-AWNIVKPZSA-N
Target: DNA ligase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49916
Assay: Competitive inhibition of human DNA ligase 3 using nicked DNA as substrate by high-throughput fluorescence energy transfer-based DNA joining assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 246.29, ALogP 1.8, HBA 6, HBD 3, PSA 84.39, QED 0.43
Compound (SMILES): C#CCSc1nc(Sc2nnnn2CCN(C)C)c(C#N)c(-c2cccc(Cl)c2)n1
InChIKey: PEUFTIXWXRALOL-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal GST tagged recombinant human DCN1 (58 to 259 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 21 residues) protein-protein interaction after 30 mins by HTRF assay
Measurement: IC50 = 379.91 nM (pChEMBL 6.420000076293945)
Descriptors: MW 456.99, ALogP 3.09, HBA 10, HBD 0, PSA 96.41, QED 0.22
Compound (SMILES): O=C(O)CC1CNC=N1
InChIKey: XXSINOSGBVIRNZ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 128.13, ALogP -0.54, HBA 3, HBD 2, PSA 61.69, QED 0.52
Compound (SMILES): CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1ccccc1C
InChIKey: BJYZTAWEBOABQO-GOSISDBHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 417.53, ALogP 5.34, HBA 5, HBD 2, PSA 75.11, QED 0.42
Compound (SMILES): C/C(=C\c1ccccc1)C(=O)Nc1ccccc1C(=O)O
InChIKey: FVQVZYIWTLBIOK-VAWYXSNFSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition in WS5-induced increase in calcium influx incubated for 10 mins prior to WS5 challenge by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 281.31, ALogP 3.43, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CC(C)(C)C(=O)N1CCNCC1c1ccccc1
InChIKey: ZZEYQXKGPHDUOA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necroptosis measured after 24 hrs by cell titer-glo luminescent cell viability assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.35, ALogP 2.21, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CCCCc1nc(Cl)c(CNC(=O)C(CS)C(C)CC)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RUQLEYLNFKKZPX-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP (unknown origin) preincubated for 10 mins followed by fluorogenic substrate addition and measured after 20 mins by fluorescence assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 542.15, ALogP 6.5, HBA 5, HBD 3, PSA 84.22, QED 0.22
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc4ccccc4c3)c(O)cc2Br)C1=O
InChIKey: UVWDPQVSDLDBKV-UWVJOHFNSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.33, ALogP 4.95, HBA 6, HBD 1, PSA 79.73, QED 0.54
Compound (SMILES): Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3c(n2)N2CCOC[C@H]2C3)cn1
InChIKey: VAELRJRCRJHXIF-WLYUNCDWSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 380.45, ALogP 1.25, HBA 8, HBD 1, PSA 89.63, QED 0.83
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2s1
InChIKey: CPBDGQAKAQLVTP-KFRGQIEXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-Naltrindole from mouse kappa opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 502.64, ALogP 3.97, HBA 6, HBD 3, PSA 82.03, QED 0.5
Compound (SMILES): Cc1c(OCC(=O)Nc2cccc(NC(=O)c3ccc(N(C)C)cc3)c2)ccc2c(=O)ccoc12
InChIKey: XDMWGUOHOJPRMH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 4163 nM (pChEMBL 5.380000114440918)
Descriptors: MW 471.51, ALogP 4.44, HBA 6, HBD 2, PSA 100.88, QED 0.41
Compound (SMILES): Cc1ccn2c(=O)cc(CSc3nnc(NC(=O)Nc4ccccc4C(F)(F)F)s3)nc2c1
InChIKey: MGWYVPPWZARBCK-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 492.51, ALogP 4.81, HBA 8, HBD 2, PSA 101.28, QED 0.31
Compound (SMILES): CN1C(N)=N[C@](C)(c2cc(NC(=S)c3ccc(C#N)cn3)ccc2F)CS1(=O)=O
InChIKey: YQLHPGDCNGMNFB-SFHVURJKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 preincubated for 30 mins followed by QSY7- EISEVNLDAEFC-Eu-amide substrate addition and measured after 1.5 hrs by HTRF assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 432.51, ALogP 1.69, HBA 7, HBD 2, PSA 124.47, QED 0.71
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)nc3)c1=O)COC2
InChIKey: VQAUCZCKIALZHU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant human HIF-PHD2 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 413.31, ALogP 0.86, HBA 7, HBD 3, PSA 130.75, QED 0.66
Compound (SMILES): COc1ccc2[nH]cc(C3CCCN(CCCCn4c(=O)c(-c5ccccc5C)c5n(c4=O)CCCC5)C3)c2c1
InChIKey: AXHPLUSKGDVRJM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 540.71, ALogP 5.47, HBA 6, HBD 1, PSA 72.26, QED 0.3
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)ccc1-c1cnc(OCc2ccc(Cl)cc2)c(Cl)c1
InChIKey: YYCJVCBYOBWYIO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Nav 1.5 In Vitro PX Assay: 293 cells stably transfected with human Nav 1.5 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system according the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Cells were held at a holding potential of −50 mV to inactivate sodium channels. To elicit sodium currents the voltage was changed to −120 mV to recover a portion of the channels, followed by delivery of test pulses of 20 msec duration to 0 mV, at 0.1 Hz. A single concentration of test compound was applied to cells for a duration of 5 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition. A minimum of two cells were tested per concentration.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 481.36, ALogP 4.33, HBA 6, HBD 1, PSA 94.59, QED 0.54
Compound (SMILES): COc1ccccc1OCCNCCC1COC(c2ccccc2)(c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: CYRZINCBPQQCOM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1B expressed in CHO cell membrane incubated for 30 mins by liquid scintillation counter
Measurement: Ki = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 419.52, ALogP 4.37, HBA 5, HBD 1, PSA 48.95, QED 0.49
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)C(CC)CC
InChIKey: BSLGSBTVOFGXPD-CLJLJLNGSA-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 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 651.69, ALogP 4.28, HBA 8, HBD 4, PSA 184.71, QED 0.05
Compound (SMILES): Cn1ccc2ccc(-c3cc(Nc4cnccc4C(N)=O)cc4nccnc34)cc21
InChIKey: UWZJEIXHANEKNE-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 394.44, ALogP 4.03, HBA 6, HBD 2, PSA 98.72, QED 0.48
Compound (SMILES): COc1cccc(CN(C(=O)OC(C)(C)C)c2cccc(-c3ccc4ccn(Cc5cccc(C(=O)O)c5)c4c3)c2)c1
InChIKey: XRTYQYJBBJLNIQ-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral protein expressing human HL2/3 cells and TZM-bl target cells preincubated overnight with TZM-bl cells followed by co-incubation with HL2/3 cells for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 562.67, ALogP 8.01, HBA 5, HBD 1, PSA 81, QED 0.21