lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1Cl
InChIKey: VCONLXDEIDCSCG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) transfected in human HepG2 cells incubated for 24 hrs by luciferase assay
Measurement: EC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 514.79, ALogP 8.12, HBA 4, HBD 1, PSA 72.56, QED 0.27
Compound (SMILES): CCC(=O)Nc1ccc(-c2ccccc2N(Cc2cc(Cl)ccc2OCCOC)C(=O)c2ccc(F)cc2)cc1
InChIKey: XEFQVFYCFUEODO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to NLRP3 (unknown origin) by surface plasmon resonance method
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 561.05, ALogP 7.37, HBA 4, HBD 1, PSA 67.87, QED 0.19
Compound (SMILES): Cc1ccc(-c2cc(Cl)cs2)cc1C1(C(=O)NC2CN(C3CCC3)C2)CC1
InChIKey: LMPZAEJUVVZXCW-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4 receptor expressed in HEK293 cells assessed as inhibition of ACTH-induced cAMP accumulation measured after 70 mins incubation by fluorescence analysis
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.98, ALogP 4.76, HBA 3, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: ZYNAUJXYKMZKCA-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 prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 545.62, ALogP 2.34, HBA 7, HBD 3, PSA 137.97, QED 0.41
Compound (SMILES): COc1cn([C@@H](Cc2ccccc2)c2cn(-c3ccc(C(=O)O)cc3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: AIZUZOZYGWNPIO-MHZLTWQESA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 73.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 628.48, ALogP 5.52, HBA 10, HBD 1, PSA 129.95, QED 0.22
Compound (SMILES): CC[C@@](N)(c1ccc(C(F)(F)F)c(Cl)c1)c1c2ncn(C3CC3)c(=O)c2nn1C
InChIKey: DXCMSGBRSOMDPS-GOSISDBHSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 425.84, ALogP 3.75, HBA 6, HBD 1, PSA 78.73, QED 0.69
Compound (SMILES): O=C1NCc2cc(C3CCOCC3)c(-c3ccc(F)cc3)cc21
InChIKey: YMUDJCQRKZPWFV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulator activity at rat mGluR3 receptor by TI flux assay-based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.36, ALogP 3.63, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)c(Cl)c1)C(=O)NC1CCCCC1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: JEHSWMKPHPDWMO-RVMZIBIISA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate assessed as substrate hydrolysis incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 586.07, ALogP 4.24, HBA 6, HBD 4, PSA 150.9, QED 0.23
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: ZKYFLFKYXLPHTH-ZWGRPSGYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 810.11, ALogP 2.78, HBA 7, HBD 8, PSA 202.83, QED 0.04
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)[S-])c(C)n2C(=O)c1ccc(Cl)cc1.[Na+]
InChIKey: DAPGUNKYRTYTAG-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGF2alpha production using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 373.86, ALogP 4.3, HBA 4, HBD 1, PSA 48.3, QED 0.69
Compound (SMILES): c1cc2c3nc(ccc3c1)-n1cnc3cc(ccc31)OCCCCCNC1CCN2CC1
InChIKey: CIYCXAGNKZPTPX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha D842V mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 427.55, ALogP 4.69, HBA 6, HBD 1, PSA 55.21, QED 0.44
Compound (SMILES): FC(F)(F)c1ccc2c(NCCCCCCCCNc3cc4ccccc4o3)ccnc2c1
InChIKey: MMHVCPRCOGLFGH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Competitive inhibition of recombinant human AChE by DTNB reagent based Ellman's method
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 455.52, ALogP 7.86, HBA 4, HBD 2, PSA 50.09, QED 0.23
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(/C=C2/Cc3ccc(OCCCCCN4CCN(C(c5ccc(F)cc5)c5ccc(F)cc5)CC4)cc3C2=O)cc1
InChIKey: NZJNFVRPSDCMNG-CTYAKMLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with compounds for 20 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 725.92, ALogP 9.38, HBA 5, HBD 0, PSA 36.02, QED 0.08
Compound (SMILES): CN(C)CCC(Oc1cccc2c1OCO2)c1ccc2c(c1)OCO2.O=C(O)C(=O)O
InChIKey: VIJOPDRBSHJAAZ-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 343.38, ALogP 3.22, HBA 6, HBD 0, PSA 49.39, QED 0.8
Compound (SMILES): C[C@@H]1[C@@H](C(=O)O)N(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C[C@@H]1F
InChIKey: FOTAYVDKAXQYQD-MPYWOMABSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by patch clamp electrophysiology
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 473.56, ALogP 5.18, HBA 3, HBD 1, PSA 66.84, QED 0.62
Compound (SMILES): O=C(OCCCCCC1CCSS1)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIKey: NOMPBEGZIXICFW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 509.72, ALogP 4.78, HBA 7, HBD 0, PSA 79.81, QED 0.37
Compound (SMILES): CCN(CC)CNC(=O)c1cc(NC(=O)N2CCC(N(CC)CC)C2)ccc1Cl
InChIKey: DWOLKWRTOKQPQY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETDB1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15047
Assay: Competitive binding to SETDB1-TTD (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 423.99, ALogP 3.32, HBA 4, HBD 2, PSA 67.92, QED 0.6
Compound (SMILES): CCc1cccc(CNc2cc(C)nn2-c2nc(CC)cc(=O)[nH]2)c1
InChIKey: QMGFMQJAGQTWHD-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.43, ALogP 3, HBA 5, HBD 2, PSA 75.6, QED 0.72
Compound (SMILES): CS(=O)(=O)Nc1cc(Br)cc(NC(=O)c2cc(-c3ccccc3)cs2)c1
InChIKey: DNWYPUHSLKVZGL-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using split-beacon oligonucleotide and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured for 30 mins by Cy5 fluorescence based analysis
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 451.37, ALogP 4.8, HBA 4, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): O=c1[nH]c2cccc(CCN(CCc3ccccc3)CC3CCC3)c2[nH]1
InChIKey: ZVIMUCQAEAUURK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cells assessed as beta-arrestin 2 recruitment
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 349.48, ALogP 3.74, HBA 2, HBD 2, PSA 51.89, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC(=O)CCCCC1CCSS1)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: HAIKEIGCWZZVJZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 553.79, ALogP 6.97, HBA 7, HBD 0, PSA 55.84, QED 0.13
Compound (SMILES): CCOc1cc(C(=O)Nc2ccccc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: CVELRVLZZRZRHX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 380.4, ALogP 2.7, HBA 6, HBD 3, PSA 105.48, QED 0.43
Compound (SMILES): CNCCN1CCC[C@H](C(=O)Nc2ccc(-c3nc(-c4ccc(Cl)cc4)no3)cc2)C1
InChIKey: PIODVFSLIVMBOU-SFHVURJKSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 439.95, ALogP 3.93, HBA 6, HBD 2, PSA 83.29, QED 0.58
Compound (SMILES): N#CC/C=C/c1ccc2[nH]cc(NC(=O)Nc3ccc4c(c3)OC(F)(F)O4)c2c1
InChIKey: UYCSSJKCMHWQSP-HNQUOIGGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Inhibition of mouse STING in mouse RAW cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 396.35, ALogP 5.06, HBA 4, HBD 3, PSA 99.17, QED 0.57
Compound (SMILES): CSCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: QUHGBVXIBSTRTC-QGZVFWFLSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.55, ALogP 4.3, HBA 5, HBD 2, PSA 71.09, QED 0.58
Compound (SMILES): O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1c[nH]c2ccc(Cl)cc12
InChIKey: CKGIPJOQWCLGQW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Inhibition of mouse STING in mouse RAW cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 365.72, ALogP 4.79, HBA 3, HBD 3, PSA 75.38, QED 0.61
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)nn(C=O)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: HGYMSWRQPPYJPZ-WQZLXCGQSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in presence 365 nm of light illumination
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 525.01, ALogP 4.48, HBA 8, HBD 2, PSA 127.04, QED 0.3
Compound (SMILES): COC(=O)c1ccc(CN2CCC(O)(Cn3cnc4c(-c5ccc(CN)cc5)n(C)nc4c3=O)CC2)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: IGDNXTNAVVBMKY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Binding affinity to USP7 catalytic domain human USP7 (208 to 560 residues) (unknown origin) extracted from Escherichia coli assessed as dissociation constant
Measurement: Kd = 78.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 551.05, ALogP 2.72, HBA 10, HBD 2, PSA 128.5, QED 0.34
Compound (SMILES): Cc1csc(-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCNC(=O)CN3CCN(CCn4c(CCc5ccc(OCCCN(C)C)cc5)nc5cc(-c6c(C)noc6C)ccc54)CC3)C(C)(C)C)cc2)n1
InChIKey: KAZXZMHZKRXGLW-MSXHEHNXSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) by FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1128.5
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cc1
InChIKey: FAQODJYXCDGYQV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804L mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 503.61, ALogP 4.56, HBA 8, HBD 0, PSA 72.2, QED 0.34
Compound (SMILES): Cc1cc2[nH]c(=O)c(N)c(-c3ccc(F)c4[nH]ncc34)c2nc1C#CC(C)(C)N
InChIKey: XZGOFQIZODCTNW-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to NanoLuc-fused PKMYT1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 390.42, ALogP 2.58, HBA 5, HBD 4, PSA 126.47, QED 0.37
Compound (SMILES): Cl.O=C(Cc1nnn[nH]1)N1CCNCC1
InChIKey: KMSMPLBXUMZKNQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 196.21, ALogP -1.83, HBA 5, HBD 2, PSA 86.8, QED 0.58
Compound (SMILES): Cc1ccc(CNC(=O)C(=O)O)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: VFONHENGBQQMCG-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease using (Z)-Arg-Leu-Arg-Gly-Gly-4-methyl-coumaryl-7-amide as substrate and varying concentration of enzyme by Lineweaver-burk plot analysis
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 390.44, ALogP 3.34, HBA 3, HBD 3, PSA 95.5, QED 0.58
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)nn(Cc3ccccc3)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: OCYSZNXIBADTSG-GFLYCHLTSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in presence 365 nm of light illumination
Measurement: IC50 > 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 587.12, ALogP 6.49, HBA 7, HBD 2, PSA 109.97, QED 0.2
Compound (SMILES): O=C(O)CCn1cc(-c2cccc(C(F)(F)F)c2)c2ccc(-c3ccccc3)cc21
InChIKey: RJUOYAJQSSRFKO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to MCL-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 409.41, ALogP 6.47, HBA 2, HBD 1, PSA 42.23, QED 0.41
Compound (SMILES): C=C(C)c1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: AWYNGMYCFCANJP-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A in human MVLN cells assessed as decrease in estrogen receptor level incubated for 24 hrs by gene reporter assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 417.49, ALogP 5.25, HBA 4, HBD 1, PSA 76.38, QED 0.48
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)C(C)CCC(=O)N3)n1
InChIKey: VVOCVQMGZCFXBB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of His-tagged recombinant ARK1C2 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 385.49, ALogP 3.53, HBA 5, HBD 2, PSA 91.92, QED 0.45
Compound (SMILES): CCc1cc(C#N)ccc1N(C)c1cc2c(cn1)ncn2C
InChIKey: IRBFGSSWOWPJJC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 (808 to 1132 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 291.36, ALogP 3.17, HBA 5, HBD 0, PSA 57.74, QED 0.74
Compound (SMILES): O=C(O)c1csc(/C=C/c2ccccc2)n1
InChIKey: NEUYTNQPFUXNBM-VOTSOKGWSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 231.28, ALogP 3.01, HBA 3, HBD 1, PSA 50.19, QED 0.88
Compound (SMILES): CC(C)(C)c1ccc(S2(=O)=N[Se]c3cc(C(C)(C)C)ccc32)cc1
InChIKey: FICVSIIASKWQNW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant in presence of fluormone pan-PPAR green tracer by TR-FRET assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 406.45
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]1CCOC1
InChIKey: BIPFUWHZKMSQOU-WTNBHNMYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human GRK6 expressed in Sf9 cells using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 516.57, ALogP 4.73, HBA 4, HBD 4, PSA 112.32, QED 0.36
Compound (SMILES): CC(C)C[C@H]1CN2C(=CC3=NC[C@@H](C(C)C)N3C[C@H]2Cc2ccc(O)cc2)N1CCc1ccccc1
InChIKey: KWJDTTDZFOAVIM-GKRYNVPLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig KOR assessed as inhibition constant incubated for 2 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 486.7, ALogP 5.17, HBA 5, HBD 1, PSA 42.31, QED 0.56
Compound (SMILES): COc1cc2ncnc(Nc3cc(N)ccn3)c2cc1OC
InChIKey: MVCRPVRHIAEFEW-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.32, ALogP 2.37, HBA 7, HBD 2, PSA 95.18, QED 0.76
Compound (SMILES): Cc1nc(-c2ccc(OCC3CC3)cc2)sc1C(=O)O
InChIKey: KFPJTAFZAXRKDM-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Binding affinity to 6His tagged recombinant TRBP (unknown origin) extracted from Escherichia coli BL21(DE3) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 11.71 nM (pChEMBL 7.929999828338623)
Descriptors: MW 289.36, ALogP 3.61, HBA 4, HBD 1, PSA 59.42, QED 0.91
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1oc(=O)c2ccccc2c1-c1ccccc1
InChIKey: MBZHUFUPTXMORV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 383.41, ALogP 3.88, HBA 7, HBD 2, PSA 117.83, QED 0.55
Compound (SMILES): C[C@@H](O)[C@H]1CN(CCN(CCN2C[C@H](CCCNC(=N)N)N(CCCC3CCCCC3)C2=N)CCN2C(=N)NC[C@@H]2C)C(=N)N1CCc1ccc(F)cc1
InChIKey: CUFMPOBFFYRJJJ-OKTHAEFNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 754.06, ALogP 2.75, HBA 6, HBD 8, PSA 185.15, QED 0.05
Compound (SMILES): OCCc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: RFDYATMQMHYLGZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.39, ALogP 7.31, HBA 4, HBD 1, PSA 55.49, QED 0.29
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CC1)N1CC[C@@H](OCCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: KTOXFAJNNABQTR-BVAGGSTKSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 463.62, ALogP 4.95, HBA 5, HBD 2, PSA 74.69, QED 0.46
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc(O)c2Cl)cc1
InChIKey: OXOKGQHFKLZHSB-DAFODLJHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 using arachidonic acid as substrate incubated for 10 mins by fluorescence based plate reader analysis
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 262.69, ALogP 3.63, HBA 3, HBD 3, PSA 60.69, QED 0.72
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N(C)Cc4ccccc4)cc3OC)n2)c2ccccc21
InChIKey: UJDRGBSWDWYHKY-HPRDVNIFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.62, ALogP 6.15, HBA 7, HBD 2, PSA 84.31, QED 0.23
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6ccccc6C#N)cc5)[nH]c4c3)cc2)CC1
InChIKey: OOGBFDSQCAKRGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of full-length recombinant human PAK1 expressed in baculovirus infected Sf9 cells by ADP-Glo Max assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 512.62, ALogP 5.77, HBA 5, HBD 2, PSA 88.05, QED 0.31
Compound (SMILES): COc1cc(C)c2cc(C(=O)NS(=O)(=O)c3ccccc3OC)oc2c1
InChIKey: WEQJUNTYHIHRGL-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A in human MVLN cells assessed as decrease in estrogen receptor level incubated for 24 hrs by gene reporter assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 375.4, ALogP 2.88, HBA 6, HBD 1, PSA 94.84, QED 0.74
Compound (SMILES): O=c1[nH]ccc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc(C4CCOCC4)c(CN4CC[C@H](F)C4)n3)c12
InChIKey: FHMXXBCVBMXMSE-NRFANRHFSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation pretreated for 1 hr followed by anti-CD3 addition and measured after 15 min by ELISA method
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 556.62, ALogP 5.56, HBA 7, HBD 2, PSA 87.55, QED 0.28
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3ccc(F)cc3Br)cc2)c2ccc3ccccc3c2N1
InChIKey: DZIZODSCLKKCMF-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 554.4, ALogP 5.55, HBA 4, HBD 2, PSA 95.58, QED 0.32
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc(I)cc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: ZGKHQKZROBUUSF-DHRITJCHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 57.3 nM (pChEMBL 7.239999771118164)
Descriptors: MW 578.4, ALogP 2.35, HBA 10, HBD 1, PSA 143.17, QED 0.2
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(ncnc5c3)N(C)C(=O)N4)CC2)c(C)n1
InChIKey: OWLHEYVVMJVTMF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells measured after 2 hrs by ELISA
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 446.52, ALogP 2, HBA 7, HBD 2, PSA 106.59, QED 0.63
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(OC2CCN(C)CC2)c1
InChIKey: BXDBZJMKHPIMLZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to N-terminal His6-tagged human HSP90beta (1 to 239 residues) expressed in Escherichia coli BL21(DE3) cells by fluorescence thermal shift assay
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 440.33, ALogP 4.14, HBA 5, HBD 2, PSA 83.66, QED 0.68
Compound (SMILES): CN(c1ccc(-c2nnn[nH]2)cc1)c1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIKey: AHNAXLJCNMRRQE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant by fluorescence based SynergyH1 plate reader analysis
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 402.41, ALogP 4.78, HBA 6, HBD 1, PSA 70.59, QED 0.53
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: MWUSVJFHYGRQET-RZFJZAQRSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 497.61, ALogP 4.67, HBA 6, HBD 2, PSA 83.92, QED 0.46
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc([C@@H](N5CCN(CCO)CC5)C(F)(F)F)cc4)cc3)c2)cn1
InChIKey: IYAFHTAESBHUML-XFCANUNOSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human Axl (473 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 677.77, ALogP 4.81, HBA 9, HBD 3, PSA 121.77, QED 0.21
Compound (SMILES): CN1CCc2ccc(-c3ccnc4[nH]ccc34)cc2CC1=O
InChIKey: DWAMTFIIKGSMGJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal-His6-tagged_ZB_TEV fused ROCK2 catalytic domain (19 to 417 residues) (unknown origin) expressed in insect High Five cells assessed as inhibition constant in presence of ATP at Km concentration
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 291.35, ALogP 2.79, HBA 2, HBD 1, PSA 48.99, QED 0.75
Compound (SMILES): CCc1ccccc1N(C)c1cc2c(ncn2C)c(NC)n1
InChIKey: ANVVLUDYKCJOJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 (808 to 1132 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 295.39, ALogP 3.34, HBA 5, HBD 1, PSA 45.98, QED 0.8
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)c(C#N)c2)ncc1-c1cncnc1
InChIKey: KFERYPAFTYQXSP-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation in cDNA preincubated with compound for 1 hr in presence of biotin-labeled dNTPs by ELISA
Measurement: IC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 607.7, ALogP 4.58, HBA 11, HBD 1, PSA 161.02, QED 0.28
Compound (SMILES): Cc1c(-c2nc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)ncc2F)c(C2CC2)nn1C
InChIKey: VZPHFOWXBRZJMX-OAHLLOKOSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) using caliper substrate CTD3 by mobility shift assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 463.56, ALogP 4.53, HBA 7, HBD 1, PSA 79.18, QED 0.6
Compound (SMILES): CC#CCn1cc(N(c2nc(C(N)=O)c(-c3cc(C(=O)N4CCCCC4)c[nH]3)s2)C2CC2)cn1
InChIKey: OSCWCWHJBMPEFL-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin) by mobility shift assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 477.59, ALogP 3.38, HBA 7, HBD 2, PSA 113.14, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)NCc2ccccc2)cc1
InChIKey: MSUCRWIDBACISW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 287.34, ALogP 3.08, HBA 3, HBD 2, PSA 67.2, QED 0.51
Compound (SMILES): CCn1cc(C2CC2)c2c([C@H](O)c3cnc(C(F)(F)F)c(Cl)c3)n(C)nc2c1=O
InChIKey: NCIAXFGIKWJISN-MRXNPFEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.83, ALogP 3.78, HBA 6, HBD 1, PSA 72.94, QED 0.69
Compound (SMILES): CC(O)C#Cc1ccc2[nH]nc(-c3ccnc(N)n3)c2c1
InChIKey: VCVCPRPIINAWEV-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 279.3, ALogP 1.33, HBA 5, HBD 3, PSA 100.71, QED 0.58
Compound (SMILES): O=C(O)c1csc(-c2c(Cl)cccc2Cl)n1
InChIKey: YYHBRWFGFYTFHR-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 274.13, ALogP 3.82, HBA 3, HBD 1, PSA 50.19, QED 0.91
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(C(=O)NCc3cn(-c4cc(NC5CC(F)(F)C5)ccn4)nn3)cs2)cc1
InChIKey: AXUQPBASSXNNOE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity against mouse P2X7 receptor expressed in ATP-stimulated HEK293 cells assessed as influx of PI by fluorescence dye uptake assay relative to control
Measurement: IC50 = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 545.6, ALogP 3.33, HBA 10, HBD 2, PSA 131.76, QED 0.34
Compound (SMILES): CCc1cccnc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: YWFHJIZDRBGURF-LRBNCQHVSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of autophosphorylation AXL (unknown origin) expressed in HEK293 cells assessed as NanoLuc activity associated with phosphorylated proteins measured after 1 hr incubation by intracellular pAXL-ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 541.7, ALogP 6.64, HBA 5, HBD 1, PSA 66.93, QED 0.25
Compound (SMILES): Clc1cnc2[nH]c(C3CCNCC3)cc2c1-c1cnn(CC2CC2)c1
InChIKey: YUFBUGUHCWVGCY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 112.3 nM (pChEMBL 6.949999809265137)
Descriptors: MW 355.87, ALogP 3.96, HBA 4, HBD 2, PSA 58.53, QED 0.74
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIKey: VCRDEJKEELBKKT-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 566.43, ALogP 5.42, HBA 5, HBD 2, PSA 104.81, QED 0.31
Compound (SMILES): COc1ccc2c(c1)S/C(=C\c1cccc(C(=O)Nc3ccccc3N)c1)C2=O
InChIKey: KESSFLYCICWEGB-MTJSOVHGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under 420 nm illumination by fluorogenic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.48, ALogP 4.86, HBA 5, HBD 2, PSA 81.42, QED 0.48
Compound (SMILES): O=c1[nH]ncc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc(C4CCOCC4)c(CN4CC[C@H](F)C4)n3)c12
InChIKey: OKMLADOGWNBXBU-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation pretreated for 1 hr followed by anti-CD3 addition and measured after 15 min by ELISA method
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 557.61, ALogP 4.95, HBA 8, HBD 2, PSA 100.44, QED 0.3
Compound (SMILES): CN(CCO)c1ccc(CN(CC2CC2)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)nc1
InChIKey: PVIKBMQYKSOHOR-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) using cofilin as substrate by RapidFire assay
Measurement: IC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 494.62, ALogP 3.36, HBA 6, HBD 2, PSA 102.84, QED 0.42
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4nccc(Cc5ccc(Cl)cc5)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: SINPIHKSEJCQOI-NRFANRHFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 554.07, ALogP 4.66, HBA 9, HBD 1, PSA 102.6, QED 0.32
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CCCC2)cc1
InChIKey: DEOXAMYRXMDDIF-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDEdelta (unknown origin) assessed as binding inhibition constant (Kd) incubated for 10 hrs in presence of atorvastatin-FITC probe by fluorescence polarization analysis
Measurement: Kd = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 482.58, ALogP 4.68, HBA 4, HBD 2, PSA 91.4, QED 0.49
Compound (SMILES): CNc1nc(Nc2ccc(N3CCOCC3)cc2)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: LHHRWQSZVGBCHK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of N-terminal GST-tagged human recombinant GLK (1 to 380 residues) expressed in insect cells using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 459.51, ALogP 2.15, HBA 10, HBD 3, PSA 136.11, QED 0.4
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCN(C)C)cc1)n2CCN1CCN(CC(=O)NCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: XBHZASAQFVANKZ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) by FRET assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 915.11, ALogP 4.45, HBA 14, HBD 3, PSA 187.48, QED 0.07
Compound (SMILES): CCc1cc(C#N)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)OC)n1
InChIKey: OADUWENFMBACLP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 (808 to 1132 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 382.4, ALogP 3.49, HBA 7, HBD 1, PSA 96.07, QED 0.74
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2N[C@@H](C)c2cccc(C)c2)n1
InChIKey: NWNDGMMJTSETJX-AWEZNQCLSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.43, ALogP 3.31, HBA 5, HBD 2, PSA 75.6, QED 0.75
Compound (SMILES): COc1cn(Cc2cn(-c3ccc(Cl)nc3C)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: XGRCTKXPDCAYGH-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 11131 nM (pChEMBL 4.949999809265137)
Descriptors: MW 543.8, ALogP 4.4, HBA 10, HBD 0, PSA 105.54, QED 0.29
Compound (SMILES): c1cc2c(cc1-c1cnc3[nH]nc(-c4ccc5c(c4)OCCO5)c3c1)CCC(N1C3COCC1C3)CC2
InChIKey: ZZEAGWSIOVCZTH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding affinity to AXL (unknown origin) expressed in HEK293 cells transfected with Nano-Luc fusion vector assessed as dissociation constant by measuring decrease in BRET signal preincubated for 1 hr followed by K-5 NanoBRET tracer addition incubated for 2 hrs
Measurement: Kd = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 494.6, ALogP 4.78, HBA 6, HBD 1, PSA 72.5, QED 0.41
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2c(N)noc2n1
InChIKey: GTAPHCSUCHNVHR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 1358.3 nM (pChEMBL 5.869999885559082)
Descriptors: MW 420.47, ALogP 5.7, HBA 5, HBD 2, PSA 94.04, QED 0.39
Compound (SMILES): Cn1cc2cc(-c3ccc4cc(C5(O)CC6(CC6)C5)sc4n3)cnc2n1
InChIKey: FBBRDCUOUFSDFV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH in human A549 cells assessed as increase in IL-1beta-stimulated PGE2 levels measured after 24 hrs by competitive HTRF assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 362.46, ALogP 4.01, HBA 6, HBD 1, PSA 63.83, QED 0.59
Compound (SMILES): Cn1cc(CCN(CCc2cccc3[nH]c(=O)n(C)c23)CC2CCC2)cn1
InChIKey: NFIRWZIDZHAOND-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cells assessed as beta-arrestin 2 recruitment
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 367.5, ALogP 2.49, HBA 5, HBD 1, PSA 58.85, QED 0.67
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)ncc1CO
InChIKey: DYEHJHXOXTYYKN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wildtype recombinant HIV-1 Reverse transcriptase incubated for 40 mins by spectrofluorometric analysis
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 603.65, ALogP 6.89, HBA 8, HBD 2, PSA 103.53, QED 0.21
Compound (SMILES): c1ccc2c(c1)ncn2-c1nccc(NCCc2ccncc2)n1
InChIKey: OCGROHSIXCFNDC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of full length GST-tagged human recombinant MNK2 expressed in insect cells using GRSRSRSRSR as substrate incubated for 30 min by ADP-Glo kinase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 316.37, ALogP 2.87, HBA 6, HBD 1, PSA 68.52, QED 0.61
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: CBCBXZCFWNODDR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 504.55, ALogP 5.09, HBA 7, HBD 2, PSA 124.5, QED 0.3
Compound (SMILES): Cc1cc(Cc2sc3c(c2C(=O)NCc2ccc(C(=O)O)cc2)CCOC3)ccc1-c1ccc2[nH]ccc2c1
InChIKey: STDIPHSFVRLCPC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 536.65, ALogP 6.5, HBA 4, HBD 3, PSA 91.42, QED 0.22
Compound (SMILES): COCCOCn1nc(C)c2c1CSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCCn1c(C(=O)O)c(C)c3c-2c(Cl)ccc31
InChIKey: WHZRUNIVYHJAAS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 746.31, ALogP 8.12, HBA 10, HBD 1, PSA 105.56, QED 0.17
Compound (SMILES): Cn1cc(Nc2ncc(C3CN(c4nc5ccc(CC(C)(C)O)cc5o4)C3)nc2C(N)=O)cn1
InChIKey: MPQVGNKAWYYHBE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of phosphorylation of Myc-tagged human MerTK expressed in mouse BaF3 cells by AlphaLISA assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 462.51, ALogP 2.11, HBA 10, HBD 3, PSA 148.22, QED 0.38
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2ccc(Nc3ncc(F)c(-c4c(C5CC5)nn(C)c4C)n3)cc2N1C(C)C
InChIKey: KKNBUDLNSGLRIN-LJQANCHMSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) using caliper substrate CTD3 by mobility shift assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 477.59, ALogP 4.92, HBA 7, HBD 1, PSA 79.18, QED 0.54
Compound (SMILES): CCOC(=O)C(c1ccccc1)N1CCN(CCCc2ccccc2)CC1
InChIKey: LBBOGCSQHKZSLX-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-(2-tolyl)guanidine from S2R (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 366.51, ALogP 3.54, HBA 4, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): CC[C@]1(c2cccc(OC(C)C)c2)C2=C(CC(C)(C)CC2=O)Nc2n[nH]c(C(F)(F)F)c21
InChIKey: DQCJPAZBLSAGGZ-QHCPKHFHSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST-tagged full-length recombinant human GSK-3beta extracted from baculovirus infected Sf9 cells using biotinylated-phosphorylated glycogen synthase incubated for 100 mins in presence of ATP by TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 447.5, ALogP 5.98, HBA 4, HBD 2, PSA 67.01, QED 0.61
Compound (SMILES): FC(F)(F)c1ccc(-c2csc(Nc3ccc(-c4nnn[nH]4)cc3)n2)cc1
InChIKey: ICXOAQPAPDROOY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant by fluorescence based SynergyH1 plate reader analysis
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 388.38, ALogP 4.75, HBA 6, HBD 2, PSA 79.38, QED 0.53
Compound (SMILES): Cn1cc(Nc2ccncc2)nc(-c2cc(Cl)ccc2F)c1=O
InChIKey: BOLPGXBLBGZGAR-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of recombinant human N-terminal GST-tagged TGFbetaR2 (190 to end residues) expressed in baculovirus infected Sf9 insect cells using MPB peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.75, ALogP 3.38, HBA 5, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): Cl.Cl.N[C@H]1CC[C@@H](N2CCCCCN3/C(=N/S(=O)(=O)c4cnc(N5CCNCC5)c(c4)C2=O)Sc2c(Cl)ccc(O)c23)CC1
InChIKey: OJVOTGYATBNWPC-ZMOGROABSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GDP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 634.23, ALogP 3.4, HBA 10, HBD 3, PSA 144.46, QED 0.45