lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Br)cc5)C4)nn3)nc2s1
InChIKey: ZFTWKPRQHPMJAA-WFASDCNBSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 27.08 nM (pChEMBL 7.570000171661377)
Descriptors: MW 485.37, ALogP 2.84, HBA 9, HBD 3, PSA 123.64, QED 0.41
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)c2cnccn2)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: MCBFSRQOANRJLL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by mobility shift assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 551.66, ALogP 4.43, HBA 10, HBD 2, PSA 113.33, QED 0.26
Compound (SMILES): O=C1C(Nc2cc(F)cc(Cl)c2)CCCN1[C@@H]1CCCN(c2ncnc3[nH]ncc23)C1
InChIKey: COXQUJPRGLQAKZ-PYUWXLGESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 443.91, ALogP 3.22, HBA 6, HBD 2, PSA 90.04, QED 0.64
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(OCc2ccccn2)c1
InChIKey: XSHQIZIUGSVBDM-VQHVLOKHSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 in HEK-Blue hTLR2 cells assessed as inhibition of Pam3CSK4-induced receptor activation preincubated with Pam3CSK4 followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 256.26, ALogP 2.91, HBA 4, HBD 0, PSA 65.26, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)Nc2ccc(F)cc2)c2cccnc2)cc1
InChIKey: USOVOWGAZPCBIJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 471.53, ALogP 6.14, HBA 4, HBD 1, PSA 75.44, QED 0.37
Compound (SMILES): Cc1cc(/C=C/c2c(C)c3ccc(N)cc3n(C)c2=O)cc(C)c1O
InChIKey: SKFYYQJKMHDWMA-FNORWQNLSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of urea-induced Transthyretin denaturation in human plasma preincubated for 1 hr followed by urea addition by Western blot analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 334.42, ALogP 3.92, HBA 4, HBD 2, PSA 68.25, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)CN(c1ccc(F)cc1)CC2
InChIKey: JAINUECTMBLRLL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B measure after 1 hr by microplate reader analysis
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 287.33, ALogP 3.41, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): CC(C)N1C(=O)C(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)COC12C=CC(=O)C=C2
InChIKey: ZPFPQOJSUMNAKK-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 hr by filter binding method
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 503.72
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(OCCCC(=O)NO)cc3)nc12
InChIKey: SOOFJTDYIBCYJZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 derived from human HeLa cell nucleus
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 354.37, ALogP 1.99, HBA 5, HBD 4, PSA 130.33, QED 0.29
Compound (SMILES): O=P(O)(O)OC1=Cc2ccccc2Sc2ccccc21
InChIKey: WYJKIARCSUOJGR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.28, ALogP 3.76, HBA 3, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): CCN(CC)CCCN(C)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)CCC(C)(O)C3)c1
InChIKey: CQFKXSWDCWCFOB-JOXMEQDKSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in KJMGER8 cells assessed as reduction in H2[33P]O4 uptake incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 997 nM (pChEMBL 6)
Descriptors: MW 692.25, ALogP 6.84, HBA 7, HBD 3, PSA 97.27, QED 0.13
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)Nc3cccc(-c4ccccc4C)c3)ccc21
InChIKey: DWLAAJKNNUXQMP-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 26720 nM (pChEMBL 4.570000171661377)
Descriptors: MW 406.51, ALogP 4.37, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): C[C@H](Nc1nc(N)nc2[nH]cnc12)c1nn(-c2cccnc2)c2cc(F)ccc12
InChIKey: PZBGROLTJXTPGF-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 389.4, ALogP 2.98, HBA 8, HBD 3, PSA 123.22, QED 0.43
Compound (SMILES): Cc1c(C#N)cccc1CNc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: YPUJLINLOXUEFK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 339.4, ALogP 4.42, HBA 4, HBD 2, PSA 77.39, QED 0.58
Compound (SMILES): CCN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)S(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIKey: RBNKGSLQRDEVJM-NVQRDWNXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N7-MTase activity of SARS-CoV-2 N-terminus hexahistidine tag nsp14 expressed in Escherichia coli C2566 using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by radioactive filter binding assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 509.5, ALogP -0.34, HBA 13, HBD 3, PSA 209.06, QED 0.26
Compound (SMILES): CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5ncc(C)s5)cc4)c3n2)C1
InChIKey: LTTBCYYRKQAWBU-IQMFZBJNSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 526.46, ALogP 4.73, HBA 8, HBD 2, PSA 97.62, QED 0.39
Compound (SMILES): CN(C)c1cccc(NC(=O)c2noc3ccccc23)c1
InChIKey: WUCPUGOZDXOSSQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in HEK293T cells co-transfected with renilla and HRE-firelfly luciferase incubated for 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 281.32, ALogP 3.15, HBA 4, HBD 1, PSA 58.37, QED 0.8
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CCNC3c1cccnc1F
InChIKey: WLNKDMQGEPZNHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 285.3, ALogP 3.08, HBA 2, HBD 2, PSA 40.71, QED 0.67
Compound (SMILES): O=C(CNCc1cccc(F)c1)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: RUEZPWKOKPGZIV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 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 578.53, ALogP 6.31, HBA 8, HBD 3, PSA 114.2, QED 0.17
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC=C2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: RJGZNFKCKBWPCU-HEOWUMRYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1R (unknown origin) by calcium assay
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 458.56, ALogP 3.89, HBA 5, HBD 1, PSA 66.15, QED 0.54
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4C3)cc2)cc1
InChIKey: LVGNVTHVQLYDAG-HFWAKRHWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 0.4053 nM (pChEMBL 9.390000343322754)
Descriptors: MW 383.45, ALogP 4.2, HBA 3, HBD 0, PSA 54.45, QED 0.34
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1C
InChIKey: JXHGDGRUSQPSFC-UHFFFAOYSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Homo sapiens
UniProt: P10242
Assay: Inhibition of c-Myb (unknown origin) expressed in HEK293T cells measured after 16 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 342.4, ALogP 4.38, HBA 4, HBD 1, PSA 68.27, QED 0.75
Compound (SMILES): CN(c1cnccc1SCCCCC(=O)[O-])c1ccc(C#N)c2ccccc12.[Na+]
InChIKey: SGHJLVGRGPRGIO-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 391.5, ALogP 5.22, HBA 5, HBD 1, PSA 77.22, QED 0.42
Compound (SMILES): CC(=O)N(c1ccn2nccc2c1)c1cc(NC(=O)Cc2c(Cl)cccc2Cl)ccn1
InChIKey: RUDCPBHIEYXMJR-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Inhibition of human P2X4 stably expressed in human HEK293 cells assessed as intracellular calcium flux incubated for 30 mins in presence of agonist Benzoylbenzoyl-ATP by Fluo8-AM dye based FLIPR assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 454.32, ALogP 4.9, HBA 5, HBD 1, PSA 79.6, QED 0.47
Compound (SMILES): COc1ccc2c(=O)n(CC(=O)Nc3ccccc3)sc2c1
InChIKey: QXYRYZBQYGSDDJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 286.6 nM (pChEMBL 6.539999961853027)
Descriptors: MW 314.37, ALogP 2.71, HBA 5, HBD 1, PSA 60.33, QED 0.81
Compound (SMILES): CC(C)(N)/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1
InChIKey: FGOLQFDTXCZDBI-YWXUCKCNSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using peptide substrate in presence of ATP by caliper electrophoresis method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 540.6, ALogP 4.36, HBA 9, HBD 2, PSA 148.97, QED 0.27
Compound (SMILES): CNC(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CCN(C)CC3)c2)c1
InChIKey: PGNDSJPDAZUCQB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5Kgamma (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 443.55, ALogP 4.13, HBA 5, HBD 3, PSA 86.36, QED 0.53
Compound (SMILES): O=C1CCCC2=C1C(c1ccccc1)n1c(=O)c3ccccc3c(=O)n12
InChIKey: IRYFTXYVUAWNJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 185.92 nM (pChEMBL 6.730000019073486)
Descriptors: MW 344.37, ALogP 2.73, HBA 5, HBD 0, PSA 61.07, QED 0.68
Compound (SMILES): Nc1nc(-c2ccco2)c2ccccc2n1
InChIKey: WSRXVXXAETUCPW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 1 hr by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 211.22, ALogP 2.47, HBA 4, HBD 1, PSA 64.94, QED 0.67
Compound (SMILES): Cc1noc(C)c1C1NCCc2c1[nH]c1ccc(F)cc21.Cl
InChIKey: KXMDGMCTIQKLSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 285.32, ALogP 3.15, HBA 3, HBD 2, PSA 53.85, QED 0.72
Compound (SMILES): CCCC[Si](C)(C)c1cc(OC)c([C@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)c(OC)c1
InChIKey: VMOGEWRHMQUTPA-ZCNNSNEGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 453.86 nM (pChEMBL 6.340000152587891)
Descriptors: MW 402.65
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(Cl)cc1
InChIKey: QVQDKTZPRPEQHB-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of Mycobacterium tuberculosis Eis assessed as Eis-mediated kanamycin acetylation preincubated for 10 mins followed by substrate addition and measured for 2 to 5 mins using acetyl-CoA as substrate in presence of kanamycin by UV-Vis spectroscopy analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 436.78, ALogP 5.05, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CCCCCCCCC[C@]1(CO)NC[C@@H](O)[C@@H]1O
InChIKey: QUUYIUNMVCBKPD-HZSPNIEDSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase assessed as release of D-glucose using maltose as substrate by colorimetric analysis
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 259.39, ALogP 1.18, HBA 4, HBD 4, PSA 72.72, QED 0.47
Compound (SMILES): COc1ccc(-c2cn3ccc(N4CCN(C(=O)c5ccc(F)cc5)CC4)cc3n2)c(OCc2ccccc2)c1
InChIKey: FYWMKOMXCSVXDG-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 536.61, ALogP 5.69, HBA 6, HBD 0, PSA 59.31, QED 0.27
Compound (SMILES): Cc1ccc(OCc2nc(CN(CC(C)C)C(=O)c3ccccc3F)cs2)cc1
InChIKey: QJFYGYPBECTLQO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuchE (unknown origin)
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 412.53, ALogP 5.47, HBA 4, HBD 0, PSA 42.43, QED 0.49
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(F)s3)on2)CC1
InChIKey: BNYYWKPCKCMFPD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human fXa assessed as inhibition constant using Cbz-D-Arg-Gly-L-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrofluorometric method
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 466.58, ALogP 5.15, HBA 6, HBD 1, PSA 63.3, QED 0.43
Compound (SMILES): C[Si](C)(C)[Si](C)(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: PRXLCVLOGCQYDQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity against human LXRalpha expressed in human HEK293T cells co-expressing CMX-GAL4N-hLXRalpha incubated for 24 hrs by reporter gene assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 374.47
Compound (SMILES): CCN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIKey: RPGPCBUMGKYMMO-NVQRDWNXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N7-MTase activity of SARS-CoV-2 N-terminus hexahistidine tag nsp14 expressed in Escherichia coli C2566 using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by radioactive filter binding assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 493.5, ALogP -0.04, HBA 12, HBD 3, PSA 199.83, QED 0.29
Compound (SMILES): Cc1cc(CO[C@H]2CCCN(c3ccc(Cl)cc3)C2)ccc1F
InChIKey: DZQFAHGOYBMWSP-SFHVURJKSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]-SCH23390 from human D5 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.83, ALogP 4.97, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccccc2)cc1
InChIKey: ROCCFOYKKFLWPK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 476.58, ALogP 4.57, HBA 5, HBD 2, PSA 86.8, QED 0.34
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@]4(C)[C@H](O)c4ccc(C)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: KFMMVTGKMIPXLM-GLYUIJDASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 515.69, ALogP 5.35, HBA 5, HBD 1, PSA 51.16, QED 0.56
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccccc4)CC3c3ccccc3Cl)cc2)S1
InChIKey: LUBGHYJLVUIGOO-ZVHZXABRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC4 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 517.99, ALogP 5.42, HBA 6, HBD 1, PSA 88.07, QED 0.44
Compound (SMILES): C#Cc1cc(F)ccc1Oc1ncnc2c1CCN(C1=C(Cl)C(=O)NC1=O)C2
InChIKey: YPJHLQYAEGONTJ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of EA-evoked Ca2+ entry by measuring reduction in intracellular Ca2+ level by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 398.78, ALogP 1.85, HBA 6, HBD 1, PSA 84.42, QED 0.63
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNCc2cccnc2)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: SBKNMMOQCPQLRA-GXFZAZKKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 711.64, ALogP 7.6, HBA 6, HBD 4, PSA 112.58, QED 0.13
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCc4cccc(C(CCNC)Oc5ccccc5OC)c4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: FBWUWTQZQBGCDE-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxetine from NET in Sprague-Dawley rat brain prefrontal cortex incubated for 180 mins by radioligand binding assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 954.23, ALogP 7.66, HBA 11, HBD 3, PSA 182.35, QED 0.02
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(O)cc2c1=O
InChIKey: URNOURAVVMOTEY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reverse transcriptase-associated RNase H activity harboring p66/p51 hetrodimer expressed in Escherichia coli M15 using GTTTTCTTTTCCCCCCTGAC-30 fluorescein/50-CAAAAGAAAAGGGGGGACUG-30 Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.34, ALogP 3.07, HBA 5, HBD 1, PSA 68.53, QED 0.74
Compound (SMILES): Cc1[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn2c(=O)c1C#N
InChIKey: MNHUEAGFBIBEKB-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 346.39, ALogP 2.32, HBA 6, HBD 2, PSA 98.87, QED 0.74
Compound (SMILES): COc1ccc(-c2c(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)[nH]c(C)c2C(C)=O)cc1OC
InChIKey: MSDQTGAYROBTIQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 262.5 nM (pChEMBL 6.579999923706055)
Descriptors: MW 473.58, ALogP 4.51, HBA 6, HBD 2, PSA 86.48, QED 0.4
Compound (SMILES): Cc1ccccc1[SeH]
InChIKey: GGMXPRXKGKFJNY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 171.1
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NC(C)C(=O)C(=O)NCCC(=O)O)[C@@H](C)O)C1CCCC1
InChIKey: SUHVQOKCNZZZQQ-NXHIVTLCSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 513.55, ALogP -2.67, HBA 8, HBD 7, PSA 220.1, QED 0.12
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccccc3)C2)c1
InChIKey: FIEQFODPRMXSOR-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 11060 nM (pChEMBL 4.960000038146973)
Descriptors: MW 520.43, ALogP 6.79, HBA 4, HBD 1, PSA 71, QED 0.41
Compound (SMILES): CN1C(=O)C(c2cccc(C(F)(F)F)c2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: JKEDJLAQNIVVBW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 492.48, ALogP 3.04, HBA 7, HBD 2, PSA 121.52, QED 0.57
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccc(OC)c(Br)c5c4CCN(C2)[C@@H]13
InChIKey: OIUZJPQISPNITN-NXXNRAFRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT transfected in HEK cells using APP+ as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by fluorescence plate reader assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 389.34, ALogP 4.7, HBA 2, HBD 1, PSA 28.26, QED 0.81
Compound (SMILES): Nc1ccc2ncnc(Nc3ccc4ncccc4c3)c2c1
InChIKey: HLLFBJRBXSTGHW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (14 to 721 residues) (unknown origin) by western blot analysis
Measurement: IC50 = 215.1 nM (pChEMBL 6.670000076293945)
Descriptors: MW 287.33, ALogP 3.5, HBA 5, HBD 2, PSA 76.72, QED 0.55
Compound (SMILES): COc1cc2nc(Nc3cccc(S(N)(=O)=O)c3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: YTZKZGKJXYVAGN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 using [3H]cGMP as substrate incubated for 10 mins by liquid scintillation counter analysis
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 548.67, ALogP 4.11, HBA 9, HBD 3, PSA 131.7, QED 0.28
Compound (SMILES): Cl.Oc1ccc(C2NCCc3c2[nH]c2ccc(O)cc32)cc1
InChIKey: RWCGPNNAIQXQPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 280.33, ALogP 2.81, HBA 3, HBD 4, PSA 68.28, QED 0.55
Compound (SMILES): O=C(Cn1sc2cc(F)ccc2c1=O)Nc1ccccc1Cl
InChIKey: JWYGPXZAFHCYIH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 336.77, ALogP 3.49, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): CC1Cc2nn(CC(=O)N(C)c3ccccc3)c(C(F)(F)F)c2C1
InChIKey: UUCDNKWOGSPQGW-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 337.35, ALogP 3.3, HBA 3, HBD 0, PSA 38.13, QED 0.86
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
InChIKey: LDXFANJXIXZVQF-OZBXUNDUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from KOP (unknown origin) stably expressed in HEK293 cells by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 571.68, ALogP 1.74, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): CC1=NC2C(=O)C(Nc3ccc(C)cc3)=CC(=O)C2S1
InChIKey: AVDOYISRKBCACH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 286.36, ALogP 2.35, HBA 5, HBD 1, PSA 58.53, QED 0.91
Compound (SMILES): Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(CO)c(=O)n1-c1cccc(Cl)c1Cl
InChIKey: VMNOPIDKXIGZRL-KPZWWZAWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 453.37, ALogP 2.67, HBA 7, HBD 2, PSA 93.61, QED 0.74
Compound (SMILES): CCn1c(=O)c2c(c3cccnc31)OC(C)(CCO)CC2C=C(C)C
InChIKey: HTYCXJMEODVHKM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (86 to 413 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H-GMP] or [3H-AMP] as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 342.44, ALogP 3.39, HBA 5, HBD 1, PSA 64.35, QED 0.87
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(-c3cccc4[nH]ccc34)nc(N3CCOC[C@H]3C)c2c1
InChIKey: ZUIAYFXEGCNYMU-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 439.52, ALogP 5.28, HBA 6, HBD 1, PSA 80.07, QED 0.41
Compound (SMILES): C=CC(=O)N(C)CCOc1cnccc1-c1ccc(CN2CCN(CC(C)(C)C)CC2=O)c(C)c1
InChIKey: GDDKIYKERBDZEJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 478.64, ALogP 3.77, HBA 5, HBD 0, PSA 65.98, QED 0.51
Compound (SMILES): OC(CC1c2cc(F)ncc2-c2cncn21)C1CCCCC1
InChIKey: QUDWXPLDIKCCKW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 301.37, ALogP 3.32, HBA 4, HBD 1, PSA 50.94, QED 0.88
Compound (SMILES): Cn1cnnc1CC1(c2cc(C3CC3)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: MNELVOQWIAZVEZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) assessed as reduction in LCK ubiquitination preincubated for 60 mins followed by kinase mix addition measured after 90 mins by TR-FRET assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 566.63, ALogP 4.81, HBA 7, HBD 1, PSA 85.17, QED 0.42
Compound (SMILES): COCC(=O)Nc1cc2cccccc-2c1
InChIKey: KGZOGZGPAMDPCN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated with compound followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 215.25, ALogP 2.38, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nc1Nc1ccc2cn[nH]c2c1
InChIKey: QFOLIEMAGXRGHA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 442.53, ALogP 3.54, HBA 7, HBD 3, PSA 102.07, QED 0.43
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2ccc(-c3ccccc3)cc12
InChIKey: FUGHMCPIZIROPV-GOSISDBHSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2978 nM (pChEMBL 5.53000020980835)
Descriptors: MW 420.52, ALogP 5.67, HBA 4, HBD 1, PSA 54.04, QED 0.41
Compound (SMILES): COC(=O)/C=C/c1c(-c2cccs2)[nH]c2ccccc12
InChIKey: NFBHLNBRHPAWLO-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using ABTS as substrate and RNA template primed with oligo(dT)12-18 in presence of digoxigenin/biotin-labeled nucleotides by ELISA
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 283.35, ALogP 4.08, HBA 3, HBD 1, PSA 42.09, QED 0.58
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1
InChIKey: UDFQFCRUNLBZKM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 634.67, ALogP 4.9, HBA 6, HBD 3, PSA 136.73, QED 0.23
Compound (SMILES): C=CCOC(=O)O[C@H]1C[C@H]2O[C@@H]2c2cc(OC)cc(O)c2C(=O)O[C@@H](C)C/C=C\C(=O)[C@H]1OC(=O)OCC=C
InChIKey: ISPYWJFPEKQKJD-UDMSDPNRSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/TAB1 (437 to end residues) expressed in baculovirus infected Sf9 insect cells using myelin basic protein as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 546.53, ALogP 3.72, HBA 12, HBD 1, PSA 156.42, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCC(=O)N[C@@H](CCCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCCCC(=O)N1CCN(c2ncnc3[nH]ccc23)CC1)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(N)=O)C(=O)NCC(C)=O
InChIKey: WVZDLFKRCIBCMH-HNMGLUSTSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of ARC-1063 fluorescent probe binding to recombinant human PKAC-alpha incubated for 1 hr by time-gated luminescence intensity based displacement assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 1393.72
Compound (SMILES): Cc1cc(C(=O)Oc2ccc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)ccc1NC(=N)N
InChIKey: FUIZWORATNERHR-INIZCTEOSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant Enteropeptidase assessed as inhibition based on initial velocity using 5FAM-Abu-Gly-Asp -Asp-Asp -Lys-Ile-Val-Gly-Gly-Lys-(CPQ2)-Lys-Lys-NH2 as substrate incubated for 6 mins by fluorescence based plate reader method
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 442.43, ALogP 1.11, HBA 6, HBD 6, PSA 191.9, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CC2(C1)CN(S(C)(=O)=O)C2)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: YQPLZTPQXZESRI-ZDHYPXPISA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged SARS-CoV2 Wuhan-Hu-1 3C-like protease infected in expressed in Escherichia coli BL21 (DE3) cells using FAM-SAVLQ/SG-QXL520 as substrate by FRET enzyme assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 596.68, ALogP -1.66, HBA 10, HBD 5, PSA 225.58, QED 0.16
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl)cc1
InChIKey: LBIFJNMIVWVVAP-VMPREFPWSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 3.81 nM (pChEMBL 8.420000076293945)
Descriptors: MW 650.22, ALogP 3.42, HBA 5, HBD 5, PSA 145.5, QED 0.16
Compound (SMILES): CCCOC(=O)c1ccc(COc2cccc(/C=C/[N+](=O)[O-])c2)nc1
InChIKey: ANRXXDBOJPXMLN-CMDGGOBGSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 in HEK-Blue hTLR2 cells assessed as inhibition of Pam3CSK4-induced receptor activation preincubated with Pam3CSK4 followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 342.35, ALogP 3.47, HBA 6, HBD 0, PSA 91.56, QED 0.41
Compound (SMILES): C=CC(=O)N(C)CCOc1c(N)ncnc1-c1ccc(CN2CCN(CC(C)C)CC2=O)c(C)c1
InChIKey: HGYLDYXQKAISMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 480.61, ALogP 2.36, HBA 7, HBD 1, PSA 104.89, QED 0.52
Compound (SMILES): Cc1cc(NC(=O)c2c(NC(=O)c3cccc(OCCOCCOCCOCCOCCOCCOCC(=O)O)c3)sc3c2CCC(C)(C)C3)ccc1CCc1ccc(-c2nccs2)cc1
InChIKey: FNFHXSWRAKOXJK-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b transfected in human KJMGER8 cells assessed as reduction in H2[33P]O4 uptake incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 944.18, ALogP 8.55, HBA 13, HBD 3, PSA 173, QED 0.04
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccccc2N1CCCCCN1CCN(c2ccccc2)CC1
InChIKey: UIOFLKLJBKURNS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 377.53, ALogP 3.96, HBA 3, HBD 0, PSA 26.79, QED 0.68
Compound (SMILES): COCCn1cc(CN(C(=O)C2CNCCO2)C2CC2)c2ccccc21
InChIKey: GGYDHVKNCKPEON-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using Nma-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-Dnp substrate incubated for 1 hr by FRET
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 357.45, ALogP 1.77, HBA 5, HBD 1, PSA 55.73, QED 0.82
Compound (SMILES): CC(C)C(=O)Nc1nc2cc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)ccc2o1
InChIKey: WVUUGIKTNWLNMN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 453.5, ALogP 1.95, HBA 10, HBD 1, PSA 118.74, QED 0.61
Compound (SMILES): Cc1cc(N)nc(C#CCN2CCC(F)(F)CC2)c1
InChIKey: SHKLMOHQZBDLIM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS using L-arginine as substrate assessed as reduction in NO production in the presence of NADPH by NO-hemoglobin capture assay
Measurement: Ki = 1591 nM (pChEMBL 5.800000190734863)
Descriptors: MW 265.31, ALogP 2.05, HBA 3, HBD 1, PSA 42.15, QED 0.79
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3cccc(OCCCCCCC(=O)NO)n3)c2n1
InChIKey: RQDWUHDIGLJGCG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 451.49, ALogP 2.95, HBA 10, HBD 3, PSA 154.21, QED 0.18
Compound (SMILES): Cc1ccccc1[C@@H]1N[C@H](CO)Cc2ccc(Cl)cc21
InChIKey: ADLJOVZTZLMFDW-YOEHRIQHSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 287.79, ALogP 3.24, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)CCC(=O)NS(=O)(=O)c5ccccc5)nc4n3CC3CC3)c(C)n12
InChIKey: AWLWGEWTGVCELL-IAVHNDNQSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of human His-Sumo-tagged PAD4 (A2 to P663 residues) expressed in Escherichia coli BL21 (DE3) cells using BAEE as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 752.9, ALogP 4.24, HBA 11, HBD 3, PSA 183.02, QED 0.17
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c[nH]c3ncc(NC(=O)c4cccs4)cc23)c1
InChIKey: GSXHPQMLXSJDQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.45, ALogP 4.67, HBA 4, HBD 3, PSA 86.88, QED 0.43
Compound (SMILES): C[C@@H](CF)n1ccc2nc(Nc3cnn(C4CCN(C)CC4)c3)nc(NC3(C)CC3)c2c1=O
InChIKey: MHQQCIQHLUQXTK-HNNXBMFYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant IRAK4 assessed as unphosphorylated KKARFSRFAGSSPSQSSMVAR peptide substrate measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 454.55, ALogP 3.49, HBA 9, HBD 2, PSA 92.9, QED 0.56
Compound (SMILES): Cl.Oc1ccc2[nH]c3c(c2c1)CCNC3c1cc(Br)ccc1O
InChIKey: TUYOJAQBYBXSDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 359.22, ALogP 3.58, HBA 3, HBD 4, PSA 68.28, QED 0.54
Compound (SMILES): Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(Cl)c(F)cc3F)c2=O)n1
InChIKey: PPFGHJKHJFCUEV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease usingDABCYLKTSAVLQSGFRKME(EDANS)-NH2 fluorogenic peptide substrate by FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 548.34, ALogP 2.85, HBA 11, HBD 1, PSA 117.45, QED 0.32
Compound (SMILES): O=C(c1ccc(-c2nc(CSc3nc4ccccc4s3)no2)cc1)N1CCOCC1
InChIKey: JLYDKBZSKNRECE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition by colorimetric assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.53, ALogP 4.11, HBA 8, HBD 0, PSA 81.35, QED 0.43
Compound (SMILES): Cc1nn(-c2ccccc2F)c(C)c1C(=O)Nc1ccc2ccccc2n1
InChIKey: CZCMXBNEWZRNEL-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of recombinant human Wnt3a in HEK293 cells assessed as Wnt signalling by measuring reduction in relative luminescence units incubated for 24 hrs by luciferase reporter assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 360.39, ALogP 4.43, HBA 4, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): O=C(O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3ccccc3)cc2c1=O
InChIKey: QKWPOLWPSMLJOG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reverse transcriptase-associated RNase H activity harboring p66/p51 hetrodimer expressed in Escherichia coli M15 using GTTTTCTTTTCCCCCCTGAC-30 fluorescein/50-CAAAAGAAAAGGGGGGACUG-30 Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 403.41, ALogP 4.47, HBA 4, HBD 1, PSA 68.53, QED 0.52
Compound (SMILES): NC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1
InChIKey: VXWTUAITMMICDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 114.5 nM (pChEMBL 6.940000057220459)
Descriptors: MW 418.5, ALogP 0.86, HBA 7, HBD 2, PSA 138.14, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cncc(-c2ccc(C(=O)N3CCNCC3)cc2)c1
InChIKey: USIKREXUOJKBSI-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 420.9, ALogP 3.7, HBA 4, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCOCC3)nc2)c2ccn(C(C)C)c2c1C
InChIKey: LJZMJJJDAJFPJX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 541.7, ALogP 5.31, HBA 6, HBD 2, PSA 92.25, QED 0.32
Compound (SMILES): COc1cccc(CSc2nnc(-c3ccc4[nH]cnc4c3)[nH]2)c1
InChIKey: DDDQHTFJWSCMIB-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of recombinant human isoQC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 337.41, ALogP 3.65, HBA 5, HBD 2, PSA 79.48, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCO2)N1CCC(CSc2nccs2)CC1
InChIKey: MQCFIDRQAWGLHG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 396.56, ALogP 3.27, HBA 6, HBD 0, PSA 59.5, QED 0.73
Compound (SMILES): C/C(=N\NC(=O)c1ccc(S(N)(=O)=O)cc1)c1ccc(N2C(=O)c3ccc(C)cc3C2=O)cc1
InChIKey: GRCIZPZPYNDHLB-CVKSISIWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 369.1 nM (pChEMBL 6.429999828338623)
Descriptors: MW 476.51, ALogP 2.6, HBA 6, HBD 2, PSA 139, QED 0.33