lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cc(OCCc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cn1
InChIKey: YGANCIFTCMGWOY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by plate reader analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 505.58, ALogP 5.46, HBA 7, HBD 2, PSA 112.25, QED 0.27
Compound (SMILES): COc1ccccc1-c1ccnc(Nc2ccc3c(c2)CC(=O)C(C(C)=O)C3C)n1
InChIKey: VBMXVRDJHWHIPX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 401.47, ALogP 4.33, HBA 6, HBD 1, PSA 81.18, QED 0.64
Compound (SMILES): O=Cc1c[nH]c2cc3cnccc3cc12
InChIKey: PTDBRIWRJGOEOL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 expressed in bacteria using GRSRSRSRSRSR as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 196.21, ALogP 2.53, HBA 2, HBD 1, PSA 45.75, QED 0.61
Compound (SMILES): CC#Cc1nc2c(C(=O)N3CCn4ncnc4C3)c(N)n(-c3c(C)ccc(O)c3C)c2nc1C
InChIKey: BSTXTVYAWHHXCT-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant Wee1 preincubated with compound for for 15 mins followed by ATP addition and measured after 60 mins by ADP Glo luminescent assay
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 456.51, ALogP 2.25, HBA 9, HBD 2, PSA 127.98, QED 0.44
Compound (SMILES): CN(CC[N+](C)(C)C)C(=O)CCc1cc(Cl)c(Oc2ccsc2C(=O)N2CCSc3ccccc32)cc1Cl.O=C([O-])C(F)(F)F
InChIKey: ALYZLPQDGGOSOV-UHFFFAOYSA-M
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 receptor in human NCI-H716 cells assessed as activation of intracellular cAMP production incubated for 2 hr by HTR-FRET assay
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 593.62, ALogP 6.7, HBA 5, HBD 0, PSA 49.85, QED 0.26
Compound (SMILES): C[C@@H](C(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)n1cc2cccc(C(N)=O)c2n1
InChIKey: ZXYKQNYSXHNQMV-LBPRGKRZSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) measured after 1 hr incubation by microplate reader assay
Measurement: IC50 = 302.8 nM (pChEMBL 6.519999980926514)
Descriptors: MW 447.42, ALogP 1.85, HBA 7, HBD 1, PSA 110.24, QED 0.65
Compound (SMILES): CC(C)(CCCS(C)(=O)=O)S(=O)(=O)c1cncnc1Nc1cccc(C#N)c1
InChIKey: PEOXJJIOXTUFLM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P15539
Assay: Inhibition of mouse CYP11B2 expressed in HEK293-A cells using deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 4752 nM (pChEMBL 5.320000171661377)
Descriptors: MW 422.53, ALogP 2.47, HBA 8, HBD 1, PSA 129.88, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C
InChIKey: IWBLLPXCQPKQMH-XTUCPZQBSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 4883.65
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)OCc3cccnc3)C[C@@H]21
InChIKey: RFSKVRJAMDGLJL-ATIWLJMLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro transfected in HEK293T/17 cells co-expressing GFP incubated for 3 days by flow cytometry
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.49, ALogP 0.88, HBA 6, HBD 2, PSA 117.7, QED 0.62
Compound (SMILES): COc1ccc(C(=O)CSc2nc3ccccc3c(=N)n2-c2ccccc2)cc1
InChIKey: JXHUCNQIBTZQQC-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Competitive inhibition of Mycobacterium tuberculosis H37Rv Eis protein using varying concentrations of kanamycin as substrate assessed as inhibition constant by Lineweaver-Burk plot analysis
Measurement: Ki = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 401.49, ALogP 4.49, HBA 6, HBD 1, PSA 67.97, QED 0.29
Compound (SMILES): CCCCCCNCC(O)c1ccc(O)c2c1OCC(=O)N2.Cl
InChIKey: GOXWEQUTMWOBEZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 308.38, ALogP 1.93, HBA 5, HBD 4, PSA 90.82, QED 0.44
Compound (SMILES): CCN[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: RVRITMGTSIYDJQ-NSISKUIASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 437.98, ALogP 4.5, HBA 6, HBD 1, PSA 64.86, QED 0.64
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(CN(C)C)cc2)NC1=O
InChIKey: VMWPUOKEOUWFJH-GBVLCTBFSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta-2 in human erythrocytes using Boc-LRR-AMC as substrate by AK-740 assay
Measurement: Ki = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 659.92, ALogP 4.98, HBA 5, HBD 4, PSA 119.64, QED 0.18
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5CC5)c4cc3Cl)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: JMGHVRJQMLUCCL-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of wild type FGFR2 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 522.01, ALogP 2.74, HBA 8, HBD 2, PSA 120.3, QED 0.36
Compound (SMILES): COc1ccc(-c2cc(OCCCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cn1
InChIKey: DVVQBESAECVRJN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by plate reader analysis
Measurement: IC50 = 177.5 nM (pChEMBL 6.75)
Descriptors: MW 513.64, ALogP 6.34, HBA 7, HBD 2, PSA 112.25, QED 0.16
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2c2cccn2C)c1
InChIKey: LOEKIZPFXJEWMS-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 326.4, ALogP 2.42, HBA 4, HBD 1, PSA 67.23, QED 0.86
Compound (SMILES): COc1c(F)ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)c1F
InChIKey: KYQAMWKZYANUDF-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Inhibition of full length EPHA4 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K4 tracer by NanoBRET assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 447.47, ALogP 3.27, HBA 7, HBD 3, PSA 105.24, QED 0.55
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1C
InChIKey: JBHHNCNNPAQJKL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-fused RORgamma LBD (unknown origin) expressed in HEK293T cells incubated for 24 hrs by luciferase based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 462.57, ALogP 4.76, HBA 4, HBD 2, PSA 92.34, QED 0.47
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3nc(Nc4nc(Cl)ccc4[N+](=O)[O-])ncc3c2)c1Cl
InChIKey: IRKXKBMGTVDZAJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged cytoplasmic domain human FGFR4 (460 to 802 residues) expressed in Escherichia coli BL21 (DE3) using CSox as substrate incubated for 240 mins in presence of ATP by hotspot assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 506.73, ALogP 6.32, HBA 8, HBD 1, PSA 112.3, QED 0.18
Compound (SMILES): CN(C)c1ccc(CNC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)cc1
InChIKey: DNCFZZMZPIPXGA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.37, ALogP 3.75, HBA 5, HBD 1, PSA 71.26, QED 0.72
Compound (SMILES): Cc1cc2cc(C(=O)N3C[C@@H](C)CC[C@@H]3c3ccccc3)ncc2nc1N
InChIKey: BNZWNDLUUFKDNS-VBKZILBWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current at holding potential of -80 mV by automated patch clamp method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 360.46, ALogP 4.13, HBA 4, HBD 1, PSA 72.11, QED 0.75
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)[C@@H](O)c1ccccc1
InChIKey: ZKZQFRMBOYSLNH-VRMOTNPRSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 expressed in baculovirus infected insect cell using tubulin as substrate incubated for 5 mins in presence of [gamma-32P]-ATP by radiometric assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 552.61, ALogP 5.43, HBA 4, HBD 5, PSA 123.32, QED 0.2
Compound (SMILES): Fc1ccc([C@H]2C(=S)N(C3CCN(C(=S)n4cncn4)CC3)[C@@H]2c2ccc3c(c2)OCO3)cc1
InChIKey: CQSGIIHGWNUIOI-FGZHOGPDSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL (1 to 303 residues) expressed in human COS7 cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition by scintillation counting analysis
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 495.61, ALogP 3.91, HBA 7, HBD 0, PSA 55.65, QED 0.51
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCCO
InChIKey: WFUCJTKVCAKZNK-VWLOTQADSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 560.7, ALogP 3.69, HBA 6, HBD 4, PSA 122.82, QED 0.28
Compound (SMILES): CCCOc1ccc(-c2c(-c3ccc(OC)cc3)noc2C)cc1
InChIKey: SMAAIUYNKXWRKV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.39, ALogP 5.11, HBA 4, HBD 0, PSA 44.49, QED 0.63
Compound (SMILES): COCCOc1cc(N2C3CCC2CN(c2cc(-c4ccccc4O)nnc2N)C3)ccn1
InChIKey: VDJLADNPSHUUOZ-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to his-tagged BRG1 bromodomain (unknown origin) by alpha-LISA assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 448.53, ALogP 2.71, HBA 9, HBD 2, PSA 109.86, QED 0.53
Compound (SMILES): CN(c1cc(Cl)nc(OCCC(=O)O)n1)c1ccc(Cl)c2c1CCC2
InChIKey: REKIESMZCCXUMP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Partial agonist activity at recombinant human RXR beta LBD (298 to 533 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 382.25, ALogP 3.89, HBA 5, HBD 1, PSA 75.55, QED 0.76
Compound (SMILES): NC(=O)C1=C(c2ccccc2)NC(=S)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: DMZLLOGVBCGIFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 388.47, ALogP 0.75, HBA 4, HBD 4, PSA 127.31, QED 0.57
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(CC)c(=O)c3c2C)c1Cl
InChIKey: VWWHDMOYTAAZBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of 6-His tagged BRAF V600E mutant (445 to 723 residues) (unknown origin)
Measurement: IC50 = 3.61 nM (pChEMBL 8.4399995803833)
Descriptors: MW 452.94, ALogP 4.41, HBA 6, HBD 2, PSA 93.09, QED 0.55
Compound (SMILES): Cc1ccc(COc2ccccc2CN(C)CCN)cc1.Cl.Cl
InChIKey: XCUUVYDJWVPTPF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 284.4, ALogP 2.96, HBA 3, HBD 1, PSA 38.49, QED 0.85
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(S(=O)(=O)NCCCCCCC(=O)NO)cc1F)(C3)C2
InChIKey: BXVPDSKTKCJTEP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 538.69, ALogP 4.43, HBA 5, HBD 5, PSA 136.63, QED 0.16
Compound (SMILES): COc1ncc(-c2cc(OCc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: RADDPPXLTJFYNZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by plate reader analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 682.71, ALogP 6.5, HBA 9, HBD 3, PSA 158.42, QED 0.14
Compound (SMILES): CN(C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccccc1
InChIKey: BNCAIJCEXIDURW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.3, ALogP 4.03, HBA 4, HBD 0, PSA 59.23, QED 0.72
Compound (SMILES): CS(=O)(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1cccc(OCC(=O)O)c1
InChIKey: HKOCWZYVOUHOSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 442.52, ALogP 0.8, HBA 6, HBD 2, PSA 144.07, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(CN4CCNCC4)cc(=O)oc3c2)cc1
InChIKey: NAZOKEQAANOOBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 429.5, ALogP 1.42, HBA 7, HBD 2, PSA 114.87, QED 0.57
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(C4=CCOCC4)cc3c2)cs1
InChIKey: JSCWNUHPLJLDDW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 407.42, ALogP 4.39, HBA 4, HBD 2, PSA 67.01, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](N)[C@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](CSSC[C@H](C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: XCCFHIMCLZGLNA-SAJKMHEWSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in acetylcholine-induced Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two electrode voltage-clamp assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 3451.97
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: MHGQVOUXABZGON-QRAVFQSKSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to recombinant His-tagged human TIM-3 expressed in HEK293 assessed as dissociation constant by microscale thermophoresis analysis
Measurement: Kd = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1285.42
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(B(O)O)cc2)NC1=O
InChIKey: RCTIXJZLSMFSLO-CKWFMCAISA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta-2 in human erythrocytes using Boc-LRR-AMC as substrate by AK-740 assay
Measurement: Ki = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 646.64
Compound (SMILES): Cc1cc(C)cc(Oc2ccc3nc4c(c(N)c3c2)CCCC4)c1.Cl
InChIKey: KYDYLLFIUIZSRU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by spectrophotometric Ellman's method
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 318.42, ALogP 5.1, HBA 3, HBD 1, PSA 48.14, QED 0.71
Compound (SMILES): CCCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(OC)cc4)cc3F)ncnc2cc1OC
InChIKey: UCCPIGHIRYJWNX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 8962 nM (pChEMBL 5.050000190734863)
Descriptors: MW 546.6, ALogP 6.28, HBA 7, HBD 2, PSA 111.67, QED 0.22
Compound (SMILES): CO[C@H]1CC[C@H](n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN(C)C)cc5)cc4c32)C1
InChIKey: VICUFCKPAORKNQ-GMAHTHKFSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 474.61, ALogP 4.63, HBA 7, HBD 0, PSA 61.52, QED 0.35
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(S(=O)(=O)N4CCC[C@H](C(=O)NCCC(=O)NO)C4)cc1F)(C3)C2
InChIKey: SQTAJLLFTMZPIZ-BPVJQJKNSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 593.72, ALogP 3.11, HBA 6, HBD 5, PSA 156.94, QED 0.23
Compound (SMILES): CO[C@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: BDVRJCQREJAPSI-SNRMKQJTSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 424.93, ALogP 4.53, HBA 6, HBD 0, PSA 62.06, QED 0.62
Compound (SMILES): Cc1ccc2c(c1)CC(NC(C)C)Cc1nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n1-2
InChIKey: ZZSCZFHGIMBWEO-CTTUZFCVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 431.58, ALogP 4.54, HBA 6, HBD 1, PSA 64.86, QED 0.64
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CCN(C)CC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: VJGROLHCHUSHQK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his-tagged human BRD4 BD2 assessed as dissociation constant by SPR analysis
Measurement: Kd = 1477 nM (pChEMBL 5.829999923706055)
Descriptors: MW 625.8, ALogP 4.88, HBA 9, HBD 2, PSA 114.15, QED 0.24
Compound (SMILES): O=C(CNS(=O)(=O)c1c(Cl)cccc1Cl)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: ODOXTNZYNZQBPR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 467.33, ALogP 2.57, HBA 6, HBD 2, PSA 110.16, QED 0.6
Compound (SMILES): CCOc1cc(CN2CCC(O)(Cc3ccc(C(=O)O)cc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: CGLRUGDYFURBPJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at N-terminal HA-tagged mouse SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 507.6, ALogP 5.56, HBA 5, HBD 2, PSA 79.23, QED 0.37
Compound (SMILES): CN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4ccc(F)c(C#Cc5cncc(N6CCOCC6)c5)c4)ccc32)CC1
InChIKey: AZOXWOCICFEBCQ-PMERELPUSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using FAM-P22 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and ATP measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 575.64, ALogP 4.49, HBA 6, HBD 1, PSA 60.94, QED 0.46
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(Cl)nc1)NC2(C)C
InChIKey: VWMJARSKNASUHI-NFAWXSAZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 276.81, ALogP 4.13, HBA 2, HBD 1, PSA 24.92, QED 0.62
Compound (SMILES): COc1ccc2nc(N3CCOCC3)c(-c3cc(-c4cccc(O)c4)[nH]c(=O)c3C#N)cc2c1
InChIKey: KGJLDPAYBLOSNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by ADP-Glo luminescent assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 454.49, ALogP 3.68, HBA 7, HBD 2, PSA 111.47, QED 0.48
Compound (SMILES): COc1ccc(-n2cncc2-c2cc(CC3CC3)c(O)cc2O)cc1
InChIKey: TVSXJVCCBPAJCN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 336.39, ALogP 3.91, HBA 5, HBD 2, PSA 67.51, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CCN(C(=O)CCC(=O)O)CC2)c(OC(F)F)n1
InChIKey: QJGRGFHZDARDCX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate in presence of NADPH-regenerating system by LC-MS/MS analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 503.55, ALogP 4.48, HBA 5, HBD 2, PSA 108.83, QED 0.52
Compound (SMILES): COC(=O)[C@H](C)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: ZBSUQUPPOOUDBF-ZDUSSCGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 78.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 334.39, ALogP 3.07, HBA 4, HBD 1, PSA 60.33, QED 0.6
Compound (SMILES): Cl.O=C1COc2c(C(O)CNCCc3ccccc3Cl)ccc(O)c2N1
InChIKey: UEADBKGQLPWHSH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 362.81, ALogP 2.24, HBA 5, HBD 4, PSA 90.82, QED 0.47
Compound (SMILES): CCc1cccc(C)c1C(=O)N(CC)C[C@@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F
InChIKey: QIRKVEZWOQFACY-VWLOTQADSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor (unknown origin) incubated for 24 hrs by cell based microplate analysis
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 535.54, ALogP 3.65, HBA 6, HBD 3, PSA 113.48, QED 0.36
Compound (SMILES): Cn1cnnc1[C@]1(c2cccc(-c3cnc4c(C(F)(F)F)cc(CN5CC6CC(C)(C6)C5)cn4c3=O)c2)C[C@H](C)C1
InChIKey: RRDGJMSJUBUGNE-QRRSRKGFSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal His-tagged human Cbl-b (40 to 426 residues) expressed in Escherichia coli by measured for 90 mins by HTRF method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 562.64, ALogP 5.46, HBA 7, HBD 0, PSA 68.32, QED 0.32
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3ccnc3C2)c2nc(C)c(C)nc21
InChIKey: HJGOWJFFRDFGEE-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant Wee1 preincubated with compound for for 15 mins followed by ATP addition and measured after 60 mins by ADP Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.5, ALogP 2.79, HBA 8, HBD 2, PSA 115.09, QED 0.5
Compound (SMILES): NC(=O)Cc1nc2cc(OCc3ccc(F)cc3)ccc2[nH]1
InChIKey: AOGHVXHSPZUBKO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A preincubated with compound for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 26014 nM (pChEMBL 4.579999923706055)
Descriptors: MW 299.31, ALogP 2.31, HBA 3, HBD 2, PSA 81, QED 0.76
Compound (SMILES): O=C(NCC(F)(F)F)c1ccc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)o1
InChIKey: LKRDACZGICVELR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 403.34, ALogP 4.92, HBA 3, HBD 2, PSA 70.92, QED 0.48
Compound (SMILES): NC(=O)c1cccc2cn(CC(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)nc12
InChIKey: JIFQFFWMMJAFDQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 1 hr incubation by microplate reader assay
Measurement: IC50 > 1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 433.39, ALogP 1.29, HBA 7, HBD 1, PSA 110.24, QED 0.66
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(C3CCCCC3)cc12
InChIKey: ZQMUZDJQPABFRG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 328.46, ALogP 3.87, HBA 4, HBD 1, PSA 54.04, QED 0.93
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(F)cc1)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: OLAAFJDQIDTLJB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.43, ALogP 1.4, HBA 6, HBD 2, PSA 110.16, QED 0.65
Compound (SMILES): CCOc1cc(CN2CCC(F)(CNc3ccc(O)cc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: QMDDUHWUGOCYKA-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at N-terminal HA-tagged mouse SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 1299 nM (pChEMBL 5.889999866485596)
Descriptors: MW 496.6, ALogP 6.41, HBA 5, HBD 2, PSA 53.96, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
InChIKey: JGEKLNFRIGPSPT-PBLHOMEFSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 4362.81
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)[C@H](CC3CCCCC3)NC(=O)OCc3ccccc3)C[C@@H]21
InChIKey: ORYUCPUSJBIZKT-QCOJBMJGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro transfected in HEK293T/17 cells co-expressing GFP incubated for 3 days by flow cytometry
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 580.73, ALogP 2.94, HBA 6, HBD 3, PSA 133.91, QED 0.34
Compound (SMILES): COc1ccc(/C=C/C(=O)/C=C2/C(=O)Nc3cc(Br)ccc32)cc1
InChIKey: JGWXTXMXVIFIMG-XQUFAZJDSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human full length-His6 tagged PIM2 (1 to 311 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant using RSRHSSYPAGT as peptide substrate incubated for 10 mins in presence of [gamma-32P]ATP by radiometric scintillation assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 384.23, ALogP 4.08, HBA 3, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): Nc1cc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC2(CC4)CCN(C(=O)CO)C2)ccn1
InChIKey: NMOJGMOJJOAEST-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of cGAS in mouse RAW-Lucia ISG cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 445.35, ALogP 3.82, HBA 4, HBD 3, PSA 95.24, QED 0.56
Compound (SMILES): Nc1ncnc2c1ncn2Cc1ccc(-c2cn(CCCCCCC(=O)NO)nn2)cc1
InChIKey: LZANTLQYOHNUSM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using expressed in Sf9 cells using Boc-Lys(acetyI)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 435.49, ALogP 2.17, HBA 10, HBD 3, PSA 149.66, QED 0.19
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](C(C)C)NC1=O
InChIKey: CPQPQQLGKVAUSQ-LFDXBBTBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta-5 in human erythrocytes using Suc-LLVY-AMC as substrate by AK-740 assay
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 554.78, ALogP 4.34, HBA 4, HBD 4, PSA 116.4, QED 0.26
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(Nc5ccc(F)c(CO)c5)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: IVOHEBHEHOPDOX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 559.05, ALogP 5.6, HBA 8, HBD 3, PSA 118.95, QED 0.2
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2C2CCCCC2)c1
InChIKey: FRPVQWAWSPYUTA-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me2 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of SAM by fluorescence anisotropy
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 329.44, ALogP 3.29, HBA 3, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): O=c1nc(NCc2ccc(C(F)(F)F)cc2)[nH]c2c1CN(Cc1ccccc1)CC2
InChIKey: MVKIFXTXXYBPLJ-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 414.43, ALogP 3.96, HBA 4, HBD 2, PSA 61.02, QED 0.66
Compound (SMILES): Cc1cccc(C)c1-c1noc(C)c1C(=O)O/N=C(\N)c1ccccn1
InChIKey: JICCWRLHGVGFQJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of fluorescent A3R antagonist 6-(2-(4-(2-(5,5-difluoro-7-(thiophen-2-yl)-5H-4lambda(4),5lambda(4)-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)vinyl)phenoxy)acetamido)-N-(5-((3-((2-(2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy)acetamido)ethyl)amino)-3-oxopropyl)amino)-5-oxopentyl)hexanamide from nanoluciferase-tagged rat A3R expressed in HEK293 cells by NanoBRET assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 350.38, ALogP 3.14, HBA 6, HBD 1, PSA 103.6, QED 0.34
Compound (SMILES): CN(c1cc(Cl)nc(OCCC(=O)O)n1)c1cccc(Cl)c1Cl
InChIKey: VNPAXYCKAUUTNU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Partial agonist activity at recombinant human RXR beta LBD (298 to 533 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 376.63, ALogP 4.06, HBA 5, HBD 1, PSA 75.55, QED 0.77
Compound (SMILES): OC(Cc1ccccc1)CN1CCC(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: QTSSYLMATJCZGK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brainstem incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 481.65, ALogP 6.49, HBA 3, HBD 1, PSA 23.47, QED 0.36
Compound (SMILES): Cl.O=C1COc2c(C(O)CNC3CCCCC3)ccc(O)c2N1
InChIKey: OEMITIHRKSQOEN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 306.36, ALogP 1.68, HBA 5, HBD 4, PSA 90.82, QED 0.64
Compound (SMILES): c1ccc(CNc2ncnc3ccc(-c4c[nH]c5ncccc45)cc23)cc1
InChIKey: NPHSWXYIQFTYFN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 351.41, ALogP 4.79, HBA 4, HBD 2, PSA 66.49, QED 0.49
Compound (SMILES): Cc1nnc(Cn2cc(C(F)(F)F)cc(-c3cccc([C@]4(c5nncn5C)C[C@@H](C)C4)c3)c2=O)o1
InChIKey: KHBYLZJKYMHXJH-GPCKLQJOSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of cCbl (unknown origin) by TR-FRET assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 484.48, ALogP 4.12, HBA 8, HBD 0, PSA 91.63, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N1Cc2cc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)ccc2C1=O
InChIKey: JZHUGLVADWDAKE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Lance ultra assay
Measurement: IC50 = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 616.68, ALogP 3.75, HBA 11, HBD 2, PSA 151.35, QED 0.43
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)Oc1ccc(-c2cc3cccnc3[nH]2)cc1
InChIKey: CWTOXEDVTGWMOK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 1655.8 nM (pChEMBL 5.78000020980835)
Descriptors: MW 554.09, ALogP 7.68, HBA 5, HBD 3, PSA 91.93, QED 0.16
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4ccccc34)nn2)nc(N)n1
InChIKey: YWLJLHYMQPNVIY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 406.45, ALogP 3.69, HBA 7, HBD 2, PSA 122.09, QED 0.47
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1NCC(=O)N1CCOCC1
InChIKey: LOOFPBVYOVHBCL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 523.61, ALogP 4.1, HBA 7, HBD 2, PSA 93.03, QED 0.48
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc(N)c5ncccc45)c3)cc2C(F)(F)F)CC1
InChIKey: XIWHTFJGIGNJFL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to human recombinant RET V804M mutant assessed as dissociation constant
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 545.57, ALogP 4.03, HBA 7, HBD 2, PSA 100.27, QED 0.37
Compound (SMILES): CN(CC(=O)O)C1(CCCCNCCNc2c(NCCCCOc3ccc4nccc(C(=O)NCC(=O)N5CC(F)(F)C[C@H]5C#N)c4c3)c(=O)c2=O)CN(CC(=O)O)CCN(CC(=O)O)C1
InChIKey: GMVMZBWANMNQPB-NDEPHWFRSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PREP (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 926.98, ALogP 0.31, HBA 16, HBD 7, PSA 287.17, QED 0.04
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)/C(=C/c2ccc(OC)c(O)c2)c2cc(OC)c(OC)c(OC)c2)cc1)c1ccc(O)cc1
InChIKey: XEDTYHCFOJQYKU-LUUCGMNYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ERbeta (unknown origin) by renilla luciferase assay
Measurement: IC50 = 5.22 nM (pChEMBL 8.279999732971191)
Descriptors: MW 731.84, ALogP 8.28, HBA 9, HBD 3, PSA 127.15, QED 0.07
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCCCN
InChIKey: DHFAMAPCXYOUNE-AREMUKBSSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 573.74, ALogP 4.04, HBA 6, HBD 4, PSA 128.61, QED 0.24
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: MKQZFHAZHGOCQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 60.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 422.85, ALogP 2.42, HBA 6, HBD 2, PSA 128.7, QED 0.61
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3cccc(N)c3)cc12
InChIKey: KLFDUZRMVCNKQP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 337.43, ALogP 3.07, HBA 5, HBD 2, PSA 80.06, QED 0.72
Compound (SMILES): O=C(O)CCOc1nc(Cl)cc(N2CCCCc3ccccc32)n1
InChIKey: ULHSIDIBGPFTEN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Partial agonist activity at recombinant human RXR beta LBD (298 to 533 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 347.8, ALogP 3.46, HBA 5, HBD 1, PSA 75.55, QED 0.83
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)C[C@H](C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: DODYZDBWDZCMCA-BIJRFUASSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 707.79, ALogP -1.16, HBA 9, HBD 8, PSA 249.36, QED 0.16
Compound (SMILES): Fc1ccc(C(SCCN2CCN(c3ccncc3)CC2)c2ccc(F)cc2)cc1
InChIKey: NLBSURYYFISHRX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brainstem incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 425.55, ALogP 5, HBA 4, HBD 0, PSA 19.37, QED 0.53
Compound (SMILES): COC[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3OCC[C@H]2C1)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: XEJKFCWHBMFMHK-HOTGVXAUSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin)
Measurement: IC50 = 2087 nM (pChEMBL 5.679999828338623)
Descriptors: MW 595.5, ALogP 2.5, HBA 9, HBD 1, PSA 119.11, QED 0.34
Compound (SMILES): N#Cc1ccccc1-c1ccc(COc2ccc(CCC(=O)O)cc2)cc1
InChIKey: NGGNPOLHCNVPSE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GRP40 expressed in HEK293 cells incubated for 40 mins by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 357.41, ALogP 4.82, HBA 3, HBD 1, PSA 70.32, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(=O)Nc2ccc3c(=O)n4c(nc3c2)CCC4)cc1
InChIKey: CARBKYYWBUSYBM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 32950 nM (pChEMBL 4.480000019073486)
Descriptors: MW 428.47, ALogP 1.27, HBA 7, HBD 2, PSA 119.39, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COc2ccc3ccc(=O)oc3c2)c(Br)c1
InChIKey: IBOUAOLFUAHOIO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 114.5 nM (pChEMBL 6.940000057220459)
Descriptors: MW 453.27, ALogP 2.22, HBA 6, HBD 2, PSA 128.7, QED 0.57