lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)N2CCC(c3cn([C@H]4CC[C@H](O)CC4)c4nc(N[C@H]5CCc6ccccc65)ncc34)CC2)cc(C)n1
InChIKey: GAZFCMBOTHVCNP-HEWUYBSCSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 564.73, ALogP 6.04, HBA 7, HBD 2, PSA 96.17, QED 0.31
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: KJJYWTBWCJTCNW-BWFYGAPHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 843.77, ALogP 3.53, HBA 6, HBD 7, PSA 201.3, QED 0.05
Compound (SMILES): Nc1cc(Cc2ccn(Cc3cccc(Oc4ccccc4)c3)n2)c2nn[nH]c2n1
InChIKey: RADSQRCZOUIUKI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 (unknown origin) measured at 30 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 397.44, ALogP 3.56, HBA 7, HBD 2, PSA 107.53, QED 0.45
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4c[nH]c5cccnc45)n3)cc2)CC1
InChIKey: PTEAZMJTOCQRPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone 1 protein substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 413.49, ALogP 3.43, HBA 6, HBD 2, PSA 90.04, QED 0.53
Compound (SMILES): C[C@H](CCc1cn([C@@H]2CC[C@@]3(C)[C@@H](C2)C[C@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)nn1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JAVOHSUERRODGN-TXGGOJPRSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of human NTCP-mediated [3H]-TCA uptake expressed in human HepG2 cells pretreated for 2 hrs followed by [3H]-TCA addition in absence of FBS
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 897.32, ALogP 8.43, HBA 9, HBD 5, PSA 174.87, QED 0.13
Compound (SMILES): NC(=O)C1CN(C(=O)c2ccccc2)c2ccccc2O1
InChIKey: UTHZPLLTVZOHMS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of His6-tagged/TEV fused SIRT3 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 282.3, ALogP 1.58, HBA 3, HBD 1, PSA 72.63, QED 0.91
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: GFIIPWSSHMVXHK-WDSOQIARSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 399.58, ALogP 4.32, HBA 6, HBD 2, PSA 66.21, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(Cc3ccccc3F)CC1)C2
InChIKey: DCZOKUPYRTZAFN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 415.48, ALogP 4.59, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): Cc1cc(F)ccc1-c1cc2cc(CCC(=O)O)ccc2[nH]1
InChIKey: NENQUZKBDKDCRF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells assessed as increase in cAMP level incubated for 30 mins by cAMP-Glo assay
Measurement: EC50 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 297.33, ALogP 4.3, HBA 1, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): CCOc1nc2ccc(OC)cc2n1CCNC(C)=O
InChIKey: MRWHUOOPUIAFSB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells assessed as increase in cAMP production incubated at 37 degreeC by fluorometric method
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 277.32, ALogP 1.58, HBA 5, HBD 1, PSA 65.38, QED 0.87
Compound (SMILES): COC(=O)NC12CCC(n3cc(-c4cc(N)c(Cl)cc4F)c4c(N)ncnc43)(CC1)CC2
InChIKey: FJTQBVRKZLEDPK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in CHO cell after 90 mins by microbeta liquid scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.93, ALogP 4.21, HBA 7, HBD 3, PSA 121.08, QED 0.51
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)nn(C)c3C)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: DBHZLVWJMDYRBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 471.59, ALogP 1.7, HBA 11, HBD 3, PSA 124.33, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)(C)c1ccccc1
InChIKey: UGVJOXJEOKSABQ-JTQBTVDASA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells co-expressing Rlucll-beta-arrestin2 assessed as induction of beta-arrestin2 recruitment to receptor incubated for 30 mins by BRET assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1543.84
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2cc(OCCCN3CCCN(c4ccccn4)CC3)ccc2N1
InChIKey: YLEPKPGFWMXHHA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 380.49, ALogP 2.95, HBA 5, HBD 1, PSA 57.7, QED 0.78
Compound (SMILES): Cc1cccc(-c2oc(CCC(=O)O)nc2-c2ccccc2)c1
InChIKey: OMKXNRCKDSIDTJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human RXRgamma transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 307.35, ALogP 4.33, HBA 3, HBD 1, PSA 63.33, QED 0.76
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCOc3cccc2c3)cc1OC
InChIKey: CIIGIQJIDFAGKZ-YGCWAPBFSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1B (SINGLE PROTEIN), Homo sapiens
UniProt: P68106
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP12.6 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition assay
Measurement: Kd = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 701.86, ALogP 7.45, HBA 9, HBD 0, PSA 101.99, QED 0.22
Compound (SMILES): N#Cc1ccc(Nc2nccc(N(CCF)c3c(F)cc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIKey: VCLRPWMDZWIKBH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 470.46, ALogP 6.02, HBA 6, HBD 1, PSA 88.63, QED 0.36
Compound (SMILES): C[C@H]1CN(C(=O)CC[C@@]2(C)NC(=O)NC2=O)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: UJRBIZNZOPPPEC-BBATYDOGSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In Vitro Assay: MMP-13:The basis for the assay is the cleavage of the substrate 390 MMP FRET Substrate I (Anaspec Cat # AS-27076) by human MMP13 (Chemicon, Cat #CC068).For the dose response (10 point), 4 μL of a dilution series of compound (20 μM highest concentration, 1/5 dilution in water), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (50 mM Tris pH7.5, 150 mM NaCl, 10 mM CaCl2, 0.05% CHAPS, 5 μM ZnCl2) containing MMP13 (0.01 ng/IL) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). Human MMP13 is preactivated by incubated the enzyme in the same buffer complemented with 1 mM freshly prepared p-Aminophenylmercuric acetate (AMPA) for 1 hour at 37° C.The reaction is initiated by adding to the assay plate 390 MMP FRET Substrate I (10 μL, 2.5 μM) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 45 min at room temperature (Excitation 485 nm, Emission 530).
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 413.31, ALogP 2.41, HBA 4, HBD 2, PSA 81.75, QED 0.74
Compound (SMILES): Cc1cc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)ccc1F
InChIKey: LPFPFDQDMXPEAH-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 493.47, ALogP 3.76, HBA 5, HBD 3, PSA 121.38, QED 0.34
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(CF)c3)cc2)ncn1
InChIKey: YOTYCNYCVNOPGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 367.38, ALogP 4.42, HBA 5, HBD 3, PSA 88.17, QED 0.6
Compound (SMILES): C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)c(Cl)cc(Cl)c4F)c(Cl)cc23)CC1
InChIKey: IBNSEKBMYPAXNN-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 2 hrs by HTRF assay
Measurement: IC50 = 11.69 nM (pChEMBL 7.929999828338623)
Descriptors: MW 654.96, ALogP 6.27, HBA 8, HBD 1, PSA 121.14, QED 0.15
Compound (SMILES): Clc1ccccc1-c1n[nH]cc1N1CCNCC1
InChIKey: GOIXEVXDQZBSIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed as reduction in cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 262.74, ALogP 2.14, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): N[C@@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: VSQILWJHLPJYGP-ZDUSSCGKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 373.8, ALogP 2.59, HBA 7, HBD 2, PSA 116.15, QED 0.65
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C(CCN)C(=O)NCc1ccccc1Cl
InChIKey: JPAMFFFLVIJEBI-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 488.08, ALogP 5.23, HBA 3, HBD 2, PSA 58.36, QED 0.43
Compound (SMILES): NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2ccc(OCc3ccccc3)cc2)c1
InChIKey: RNJZSKJJNTVURL-YTTGMZPUSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 639.63, ALogP 7.29, HBA 5, HBD 3, PSA 119.75, QED 0.14
Compound (SMILES): CC[C@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: LELBFTMXCIIKKX-CYSPOEIOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5-HT2B receptor expressed in HEK cells by radioligand completion assay relative to control
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 398.5, ALogP 3.83, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3cc(F)c(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: UJARZGSRRXPOTK-GNUZTRDVSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3 (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 513.62, ALogP 5.68, HBA 7, HBD 1, PSA 77.99, QED 0.33
Compound (SMILES): Cl.O=C(NO)c1ccc(CN2c3ccccc3Sc3ccccc32)nc1
InChIKey: PCGYBRQMPFDGRF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using fluorogenic substrate incubated for 1 hrs by fluorescence plate reader assay
Measurement: IC50 = 6122 nM (pChEMBL 5.210000038146973)
Descriptors: MW 349.42, ALogP 4, HBA 5, HBD 2, PSA 65.46, QED 0.55
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3c(c2)C2CCC3C2)[nH]1
InChIKey: FVFNHWHRPHDXJO-WXQFCLCJSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 7847 nM (pChEMBL 5.110000133514404)
Descriptors: MW 516.73, ALogP 6.26, HBA 4, HBD 2, PSA 78.09, QED 0.35
Compound (SMILES): CNC(=O)c1cc(-n2ncc3cc(Nc4c(F)cccc4Cl)c(C)nc32)cs1
InChIKey: BQHWGFRFUSNBMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 415.88, ALogP 4.69, HBA 6, HBD 2, PSA 71.84, QED 0.51
Compound (SMILES): O=C(O)CCCO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1
InChIKey: FCWICHXUWNYHMX-LCLDVOFVSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) measured after 30 mins by fluorescence microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 363.37, ALogP 3.06, HBA 5, HBD 3, PSA 100.02, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(CCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: KQZXADGECOXBKU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 352.48, ALogP 3.18, HBA 4, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): NC(=O)c1ccc2c(c1)N(Cc1ccc(/C=C/C(=O)NO)cc1)c1ccccc1S2
InChIKey: ZPGFFUPJVVYKGI-FMIVXFBMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length human HDAC6 expressed in baculovirus-infected Sf9 cells using Boc-Lys (acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 417.49, ALogP 4.11, HBA 5, HBD 3, PSA 95.66, QED 0.33
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2ccc3c(=O)n(CC)ccc3c2)[nH]1
InChIKey: YQLXDOKERMDPOT-IZLXSDGUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 2977 nM (pChEMBL 5.53000020980835)
Descriptors: MW 559.76, ALogP 5.62, HBA 6, HBD 2, PSA 100.09, QED 0.26
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCCCCCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3
InChIKey: NHFNZFBCEYQJMW-ZWXJPIIXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 613.85, ALogP 6.93, HBA 6, HBD 2, PSA 100.09, QED 0.28
Compound (SMILES): Cc1ccncc1-c1ccc2nc(NC(=O)C3CC3(F)F)sc2c1
InChIKey: UDGIEQXDGLYLDV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: c-abl Kinase Assay: ADP-Glo assay kit was purchased from Promega. Magnesium chloride (MgCl2), bovine serum albumin (BSA), ethylene glycol-bis(β-aminoethyl ether)-N,N′,N′-tetraacetic acid (EGTA), tween-20, 1,4-dithiothreitol (DTT) and dimethyl sulfoxide (DMSO) were purchased from Sigma-Aldrich. HEPES buffer was purchased from Gibco. ABL1 kinase and Abltide were purchased from Signalchem.c-abl kinase activity was measured by Promega's ADP-Glo Assay. In this assay, His-tagged recombinant human ABL1 (0.25 ng/μl) is incubated with 5 μL of compounds (0.5% DMSO), 5 μL of Abltide (0.01 μg/μl) and 5 μL of ATP (25 μM) in buffer (50 mM HEPES, 7.5; 10 mM MgCl2; 1 mM EGTA; 0.05% BSA; 0.01% Tween-20; 2 mM DTT). The assay was started by incubating the reaction mixture in a 96-well plate at 30° C. for 30-min. After the incubation, 25 μL ADP-Glo reagent was added and the reaction was incubated at room temperature for 40-min to stop the reaction and degrade residual ATP. The ADP product was then converted to ATP by adding 50 μL per well of detection reagent. Luminescence was detected after 30-min room temperature incubation with the Molecular device I3X plate reader. The IC50 values were calculated from a series of percent inhibition values determined at a range of inhibitor concentration using software routines as implemented in the GraphPad Prism 7 software or SigmaPlot 13.0.
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 345.37, ALogP 4.26, HBA 4, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): CC(Oc1cc(Cl)cc(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: QNJWSDSFSUZCCQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 383.28, ALogP 2.65, HBA 7, HBD 1, PSA 80.4, QED 0.87
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCn4cc(CN(CCO)Cc5ccccc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: ITPZKJDGQFUXAL-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in human 2008/MRP1 cells assessed as reversal of doxorubicin resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 748.83, ALogP 5.52, HBA 13, HBD 1, PSA 147.61, QED 0.07
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CN(C(=O)CN3CCOCC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: VTXUNTHLMBMYAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Mus musculus
UniProt: Q60805
Assay: Inhibition of Mer in mouse BaF3 cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 647.64, ALogP 2.87, HBA 11, HBD 1, PSA 140.89, QED 0.31
Compound (SMILES): Cc1ccc(Oc2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)ccc2F)cc1
InChIKey: ALDKACGJYHWHBX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as reduction in lactate production incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 636.7, ALogP 6.26, HBA 8, HBD 2, PSA 137.4, QED 0.18
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: RLWRFUMOJYUGIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 368.44, ALogP 1.05, HBA 5, HBD 2, PSA 123.4, QED 0.82
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: YBLRPEOUHPOIDR-KRFMAMIKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 958.64, ALogP 2.78, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): CC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1
InChIKey: KWVOGOFTJBHEAY-GDLZYMKVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding Assay (ELISA): The ELISA assay was performed in streptavidin coated plates which were preincubated with 200 ul per well of 1 μg ml−1 biotinylated IP3 peptide. The plates were ready to use for MDM2 binding after washing the plate with PBS.Compounds and control solutions in DMSO aliquoted in 96-well plates were pre-incubated in a final 2.5-5% (v/v) DMSO concentration at room temperature (for example 20C.) for 20 min with 190 ul aliquots of optimized concentrations of in vitro translated MDM2, before transfer of the MDM2-compound mixture to the b-IP3 streptavidin plates, and incubation at 4C. for 90 min. After washing three times with PBS to remove unbound MDM2, each well was incubated at 20C. for 1 hour with a TBS-Tween (50 mM Tris pH7.5; 150 mM NaCl; 0.05% Tween 20 nonionic detergent) buffered solution of primary mouse monoclonal anti-MDM2 antibody (Ab-5, Calbiochem, used at a 1/10000 or 1/200 dilution depending on the antibody stock solution used), then washed three times with TBS-Tween before incubation for 45 mins at 20C. with a TBS-Tween buffered solution of a goat-anti-mouse horseradish peroxidase (HRP) conjugated secondary antibody (used at 1/20000 or 1/2000 depending on the antibody stock solution). The unbound secondary antibody was removed by washing three times with TBS-Tween. The bound HRP activity was measured by enhanced chemiluminesence (ECL, Amersham Biosciences) using the oxidation of the diacylhydrazide substrate, luminol, to generate a quantifiable light signal. The percentage of MDM2 inhibition at a given concentration is calculated as the [1−(RLU detected in the compound treated sample−RLU negative DMSO control)÷(RLU of DMSO positive and negative controls)]x100 or as the (RLU detected in the compound treated sample ÷ RLU of DMSO controls)x100.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 526.46, ALogP 5.87, HBA 4, HBD 2, PSA 70, QED 0.39
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)CNCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: PRXGHCUDNWBFEE-VMPREFPWSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cell line assessed as reduction in [3H]GABA uptake incubated for 10 mins
Measurement: IC50 = 26910 nM (pChEMBL 4.570000171661377)
Descriptors: MW 464.61, ALogP 4.7, HBA 3, HBD 3, PSA 61.36, QED 0.3
Compound (SMILES): Cc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCN(Cc3ccccc3)CC2)n1
InChIKey: JQWQTZWAEBOUFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 520.62, ALogP 1.91, HBA 10, HBD 1, PSA 132.36, QED 0.37
Compound (SMILES): CO[C@H]1CC[C@H](c2nnc3cnc4ccc(-c5cncc(C(F)F)c5)cc4n32)CC1
InChIKey: JPOWZUHXAXNZNE-WJYNOGRTSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI-amide as substrate incubated for 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 409.44, ALogP 4.95, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CN(C(=O)CCN3CCCC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: MCRHIHOQPHSEMM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Mus musculus
UniProt: Q60805
Assay: Inhibition of Mer in mouse BaF3 cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 645.67, ALogP 4.02, HBA 10, HBD 1, PSA 131.66, QED 0.29
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)NNC)[C@H]1NC(C)=O
InChIKey: VDPOHMWXIJQLRS-BFHYXJOUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus (A/California/04/2009 (H1N1)) Neuraminidase H274Y mutant using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometric method
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 356.42, ALogP 0.28, HBA 5, HBD 5, PSA 128.79, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)Nc1cc2cc(Br)ccc2o1
InChIKey: DHDPKDJHUFNFIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 by stopped- flow CO2 hydration assay
Measurement: Ki = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 410.25, ALogP 3.49, HBA 4, HBD 3, PSA 114.43, QED 0.61
Compound (SMILES): CCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)cc(C#N)n1
InChIKey: LYLGAZUVNSZMQC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at recombinant human S1P2 receptor in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hrs in absence of HSA by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 460.42, ALogP 3.19, HBA 8, HBD 2, PSA 130.64, QED 0.58
Compound (SMILES): CC(=O)NCCC(C(=O)NCc1ccc(C)cc1)N(C)CCC=C1c2ccccc2CCc2ccccc21
InChIKey: YGMLLFAUADCZIB-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 509.69, ALogP 5.06, HBA 3, HBD 2, PSA 61.44, QED 0.4
Compound (SMILES): CCOC(=O)c1cnc(CCc2c[nH]c3ccccc23)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: QTVOPLNICFPHFV-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate incubated for 1 hr in presence of 200 uM NAD+ by fluorescence based analysis
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 498.61, ALogP 2.66, HBA 7, HBD 5, PSA 141.26, QED 0.14
Compound (SMILES): CS(=O)(=O)c1nccc(-c2c(-c3cccc(OCc4ccccc4)c3)nc3sccn23)n1
InChIKey: DQOWVAQFOQHAFL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 5199 nM (pChEMBL 5.28000020980835)
Descriptors: MW 462.56, ALogP 4.5, HBA 8, HBD 0, PSA 86.45, QED 0.35
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(O)c3cccc(Cl)c3)cs2)C[C@@H]1O
InChIKey: PLMYHNPIXAICML-MIYFUGHMSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 539.04, ALogP 2.28, HBA 10, HBD 4, PSA 164.73, QED 0.3
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(N[C@@H](CO)c4ccc(F)cc4)n3)cc12
InChIKey: RASWQTYRURGDRW-IBGZPJMESA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 363.4, ALogP 3.61, HBA 5, HBD 3, PSA 86.72, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cc2cc(O)ccc2oc1=O
InChIKey: DXLUEFNTOMBIKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 241.22, ALogP 0.15, HBA 5, HBD 2, PSA 110.6, QED 0.69
Compound (SMILES): CCC(Oc1cc(Cl)ccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: VHYWETKTNNZSJF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 397.31, ALogP 3.04, HBA 7, HBD 1, PSA 80.4, QED 0.83
Compound (SMILES): NS(=O)(=O)c1cc2cccc(F)c2oc1=O
InChIKey: JZQNKNFGWYUVLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 243.21, ALogP 0.58, HBA 4, HBD 1, PSA 90.37, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)NC(=O)NCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: TUUPHEADJNWDNN-JPRYDEJLSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from human neuropeptide Y Y1 receptor in human SK-N-MC cells measured after 90 mins by scintillation counting analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 1125.3
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(-n3ncc4c3CC(C)(C)CC4=O)cc2)c1
InChIKey: KCASVXKHFZXGIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 409.51, ALogP 4.14, HBA 5, HBD 1, PSA 81.06, QED 0.7
Compound (SMILES): C=CCOCC(O)C[Se]CC(O)C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: QVSGWSCJAZLDGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 487.34
Compound (SMILES): CCc1cc(Nc2nc(NCc3ccc(Cl)cc3OC)nc3cccc(C)c23)n[nH]1
InChIKey: LURYOAGETDDIFD-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Binding affinity to FLAG-tagged GRK6 in human KMS11 cells incubated for 2.5 hrs by ITDR assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 422.92, ALogP 5.24, HBA 6, HBD 3, PSA 87.75, QED 0.38
Compound (SMILES): O=C(NO)c1ccc(CN2CCCc3ccccc32)cc1
InChIKey: NQVDRCWYKLNRPA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 282.34, ALogP 2.76, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2cc3cc(Br)ccc3o2)c1
InChIKey: COADOKSJADUYBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 by stopped- flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 410.25, ALogP 3.49, HBA 4, HBD 3, PSA 114.43, QED 0.61
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1ccc(s1)-c1ncnc3c(C)c-2sc13
InChIKey: LPJAKJUVEMSSSX-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha by HTRF assay
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 549.66, ALogP 4.84, HBA 9, HBD 2, PSA 123.17, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)CNc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: GTNBQRBBZZVNOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 208.4 nM (pChEMBL 6.679999828338623)
Descriptors: MW 304.37, ALogP 1.94, HBA 4, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCN/C(=N\C#N)Nc4ccncc4)cc23)c1
InChIKey: XSONJYMNNFECBU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant EGFR L861Q mutant (668 to 1210 residues) expressed in baculovirus expression system by Z'-LYTE kinase assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 534.62, ALogP 5.24, HBA 8, HBD 3, PSA 129.37, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccccc2)cc1
InChIKey: XDXFTCHYIRIKFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 368.44, ALogP 1.14, HBA 5, HBD 2, PSA 123.4, QED 0.79
Compound (SMILES): Cc1ccc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ncnc5c4CCN(CC4CCN(C)CC4)C5)c(F)c3)cn(C3CCCC3)c2=O)nc1
InChIKey: SAIJSXPUPZBTMI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Mus musculus
UniProt: Q60805
Assay: Inhibition of Mer in mouse BaF3 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 668.77, ALogP 4.49, HBA 11, HBD 1, PSA 127.48, QED 0.29
Compound (SMILES): O=C(NCCc1ccc(N2CCCCC2)cc1)Nc1ccc(Cl)cc1
InChIKey: DZPYTGIRCMVVIC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization incubated for 15 mins FLIPR assay
Measurement: IC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 357.89, ALogP 4.69, HBA 2, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): COc1cccc(-c2n[nH]cc2N2CCCNCC2)c1
InChIKey: WUZZYGJHJAEWDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed as reduction in cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 272.35, ALogP 1.89, HBA 4, HBD 2, PSA 53.18, QED 0.9
Compound (SMILES): CCOC(=O)c1cc(C)cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)n1
InChIKey: XZOXFDNXNUDTJY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of radio labeled-SIP from human recombinant S1P2 receptor expressed in CHO cell membranes measured after 15 mins by radioligand based competition binding assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 384.22, ALogP 3.42, HBA 6, HBD 3, PSA 105.24, QED 0.41
Compound (SMILES): CN(C)c1nccn2c(-c3cccnc3)c(-c3ccc(F)cc3)nc12
InChIKey: WDJAGABOAFSGMP-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/CyclinT expressed in baculovirus infected Sf9 cells using YSPTSPSYSPTSPSYSPTSPSKKK as substrate in presence of ATP measured after 30 mins by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.37, ALogP 3.66, HBA 5, HBD 0, PSA 46.32, QED 0.57
Compound (SMILES): C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(Cl)ccn3)cc2)c(C(N)=O)n1N
InChIKey: PENAJAQLAALQQB-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal DYKDDDD-tagged EGFR (669 to 1210 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 493.96, ALogP 2.9, HBA 7, HBD 3, PSA 149.23, QED 0.35
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: ZRQMUCDHVVOENY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 326.47, ALogP 1.77, HBA 4, HBD 4, PSA 118.42, QED 0.33
Compound (SMILES): COc1cc(Cl)c2nc(-c3cc(C)cc4c(=O)n(C)cnc34)sc2c1
InChIKey: KBPDHFGQIXJXCU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in Ga15-HEK293 cells assessed as reduction in PAR1 AP SFFLRR-NH2-induced cytosolic calcium incubated for 24 hrs by FLIPR - calcium mobilization assay
Measurement: IC50 > 3162 nM (pChEMBL 5.5)
Descriptors: MW 371.85, ALogP 4.18, HBA 6, HBD 0, PSA 57.01, QED 0.53
Compound (SMILES): CN1CCC(CN2CCc3c(ncnc3Oc3ccc(NC(=O)c4cn(C5CCCC5)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)C2)CC1
InChIKey: FUKYTTWUNYCSJG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Mus musculus
UniProt: Q60805
Assay: Inhibition of Mer in mouse BaF3 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 671.75, ALogP 4.93, HBA 10, HBD 1, PSA 114.59, QED 0.28
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCCOC/C=C\COc3cccc2c3)cc1OC
InChIKey: MDPYBQRKSBXYSJ-QCXYFFPESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1B (SINGLE PROTEIN), Homo sapiens
UniProt: P68106
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP12.6 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition assay
Measurement: Kd = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 771.95, ALogP 8.03, HBA 10, HBD 0, PSA 111.22, QED 0.16
Compound (SMILES): Cc1cc(C)cc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: JIWHUGYXRVIFMC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 287.8 nM (pChEMBL 6.539999961853027)
Descriptors: MW 347.44, ALogP 1.68, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)SCc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: QHMDDZOOLIQIDD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured by Ellman's method
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 362.39, ALogP 4.52, HBA 4, HBD 0, PSA 43.37, QED 0.73
Compound (SMILES): CCOc1cnnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4)c3)cc12
InChIKey: VCYZTIOXWVBBMW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 4.73 nM (pChEMBL 8.319999694824219)
Descriptors: MW 440.91, ALogP 4.54, HBA 6, HBD 1, PSA 94.07, QED 0.44
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: JZZWTXIQHYXBKT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2R expressed in human HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 468.41, ALogP 3.74, HBA 5, HBD 0, PSA 60.93, QED 0.6
Compound (SMILES): OCc1cccc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: ALVMITILHVYXEU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PI(4,5)P2 as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 360.42, ALogP 3.33, HBA 6, HBD 1, PSA 72.54, QED 0.61
Compound (SMILES): COc1cccc2oc(=O)c(S(N)(=O)=O)cc12
InChIKey: CVMZHVIFOAOFSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 307.2 nM (pChEMBL 6.510000228881836)
Descriptors: MW 255.25, ALogP 0.45, HBA 5, HBD 1, PSA 99.6, QED 0.79
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: BAPOZHUCUVYSIB-CVGILMMLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 806.97, ALogP 3.88, HBA 6, HBD 8, PSA 221.39, QED 0.04
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: LUTZGHOWHQSXSA-ZPAWJIGKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 882.8, ALogP 3.33, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): Cc1ccc2cccc(S(=O)(=O)N3CCN(c4nccc5sccc45)CC3)c2n1
InChIKey: KLZSXJJLMWSGOR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured at 60 secs time interval by fluorescence assay
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 424.55, ALogP 3.66, HBA 6, HBD 0, PSA 66.4, QED 0.5
Compound (SMILES): CN1CCN(c2nc(N)nc(CCCOc3cccc(Cl)c3Cl)n2)CC1
InChIKey: LESXVBRTQORAMH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 397.31, ALogP 2.52, HBA 7, HBD 1, PSA 80.4, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: TZENZVMDGYSHOM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 81.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 375.49, ALogP 2.36, HBA 4, HBD 3, PSA 101.29, QED 0.72
Compound (SMILES): CCOc1nc2ccc(OC)cc2n1CCNC(=O)C1CCC1
InChIKey: QIOYUWITBFJOES-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells assessed as increase in cAMP levels incubated at 28 degreeC by cellular dielectric spectroscopic analysis
Measurement: EC50 = 3.58 nM (pChEMBL 8.449999809265137)
Descriptors: MW 317.39, ALogP 2.36, HBA 5, HBD 1, PSA 65.38, QED 0.85
Compound (SMILES): COc1ccccc1N1CCN(CCCCCN2C(=O)c3ccccc3S2(=O)=O)CC1
InChIKey: AAQUEQYOKSKIDA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2R expressed in human HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 443.57, ALogP 2.83, HBA 6, HBD 0, PSA 70.16, QED 0.58
Compound (SMILES): C=CC(=O)N1CCN(c2ccc(Nc3ncc4c(C)c(C(C)=O)c(=O)n(C5CCCC5)c4n3)nc2)CC1
InChIKey: ZQLILUVVXPRXLE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Covalent inhibition of CDK12 (unknown origin) using histone H1 as substrate incubated for 10 mins in presence of [gamma-32P]ATP by radioactivity based kinase assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 501.59, ALogP 3.39, HBA 9, HBD 1, PSA 113.32, QED 0.4
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)c2ccc3c(c2)OCCO3)C(=O)N[C@H](/C=C(\F)S(=O)(=O)Oc2ccccc2)CCc2ccccc2)cc1
InChIKey: AWPGRJIMHKDGDB-VFCIBZHASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured using Dixon equation by fluorometric enzyme assays
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 658.75, ALogP 5.44, HBA 7, HBD 2, PSA 120.03, QED 0.18
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4nnc(C5=CCCCCC5)n4c3c2)c1
InChIKey: GCHBEJBYMQHZEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI-amide as substrate incubated for 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 391.43, ALogP 5.62, HBA 5, HBD 0, PSA 55.97, QED 0.45