lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccoc1C(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: LRWYTOMFGJWYFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of full length human CA9 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3045 nM (pChEMBL 5.519999980926514)
Descriptors: MW 377.42, ALogP 0.83, HBA 5, HBD 1, PSA 113.92, QED 0.85
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NCC3CCN(c4ncc(C(=O)NO)cn4)CC3)c2cc1OC
InChIKey: DDJFEVNAMKGVES-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human N-terminal GST-tagged HDAC6 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 518.57, ALogP 4.06, HBA 10, HBD 3, PSA 134.87, QED 0.23
Compound (SMILES): Cc1n[nH]c2ccc3nc(-c4c[nH]nc4C(F)(F)F)c4c(c3c12)CCCC4
InChIKey: LHVFNERWJYBEJN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) in presence of [32P]gammaATP by image analyser
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 371.37, ALogP 4.71, HBA 3, HBD 2, PSA 70.25, QED 0.51
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3ccccc3)cc2)ncn1
InChIKey: AVMNZOQYOMPJPV-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 335.37, ALogP 3.95, HBA 5, HBD 3, PSA 88.17, QED 0.66
Compound (SMILES): COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccccc1Br)CC2
InChIKey: AGUIOVNIFLIHLU-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]DTG from sigma2 receptor(unknown origin)
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 481.39, ALogP 4.65, HBA 4, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN([C@H]2CCCC[C@@H]2NS(=O)(=O)c2ccccc2)CC1
InChIKey: OVTXOMMQHRIKGL-SFTDATJTSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: Inhibition of human TRPML3-YFP expressed in HEK293 cells preincubated for 10 mins followed by stimulation with ML-SA1 and measured after 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 429.59, ALogP 3.11, HBA 5, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): CC(C)c1c2cc(-c3ccnc(Nc4ccc5c(N6CCN(C)CC6)ccnc5c4)n3)ccc2nn1C
InChIKey: NBSJZWFDNFWQDN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclinB using Histone H1 as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 492.63, ALogP 5.2, HBA 8, HBD 1, PSA 75, QED 0.36
Compound (SMILES): COc1cc2c(NCC3CCN(Cc4ccc(C(=O)NO)cc4)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: JKEZOPHKGXCQKI-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 enzyme using polydeoxy-inosine polydeoxy-cytosine DNA as substrate incubated for 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 627.79, ALogP 6.12, HBA 9, HBD 3, PSA 112.33, QED 0.09
Compound (SMILES): Cc1cc(-c2c(C)nc(C)n2C)ccc1-c1nnc(N(C)Cc2ccc3nccn3c2)o1
InChIKey: ZNGCWFPZUBLLOJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLAG-tagged MER (unknown origin) transfected in Cos-7cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 427.51, ALogP 4.35, HBA 8, HBD 0, PSA 77.28, QED 0.42
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=S)NCC(c1ccccc1)c1ccccc1
InChIKey: RXKBMQMURVKQBP-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 = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 452.65, ALogP 3.58, HBA 4, HBD 4, PSA 101.35, QED 0.18
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCOC/C=C\COc3cccc2c3)cc1OC
InChIKey: WAUBVJRWQJBYNY-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 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 771.95, ALogP 8.03, HBA 10, HBD 0, PSA 111.22, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(N2CN(Cc3ccc(F)cc3)CCS2(=O)=O)cc1
InChIKey: MOXXHXUPYUFVOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1317 nM (pChEMBL 5.880000114440918)
Descriptors: MW 399.47, ALogP 1.08, HBA 5, HBD 1, PSA 100.78, QED 0.83
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCC(c3ccccc3)CC2)(C2CC2)N1
InChIKey: CGABQNPHDLBFSJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: hMMP13 assay: 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/μL) (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 h 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 > 100 nM (pChEMBL 7)
Descriptors: MW 355.44, ALogP 2.16, HBA 3, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): CCNC(=O)c1ccc(OCc2cccc(C)n2)c(-c2cn(C)nn2)c1
InChIKey: BHUOTMULUBCHII-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of 6His-Thr-BRD2 (1 to 473 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.41, ALogP 2.51, HBA 6, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): O=C(Nc1cnn2ccc(N3CCC[C@H]3c3cc(F)ccc3F)nc12)N1CC[C@@H](O)C1
InChIKey: NYNZQNWKBKUAII-KDOFPFPSSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) in presence of [gamma-33P]ATP by hotspot kinase assay
Measurement: IC50 = 1125 nM (pChEMBL 5.949999809265137)
Descriptors: MW 428.44, ALogP 2.95, HBA 6, HBD 2, PSA 86, QED 0.67
Compound (SMILES): O=C(NCCN1CCCC1)Nc1ccc(Cl)cc1
InChIKey: NFBOMKBAXIDJLI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.76, ALogP 2.56, HBA 2, HBD 2, PSA 44.37, QED 0.88
Compound (SMILES): C[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: RZXYTHACWAXVNW-DABREVLYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of human alpha-glucosidase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 177.2, ALogP -2.58, HBA 5, HBD 5, PSA 92.95, QED 0.3
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)NC3CN4CCC3CC4)s2)cc(NN2CCN(CCO)CC2)n1
InChIKey: HVBHTECACAVQDF-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 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 487.63, ALogP 0.75, HBA 11, HBD 4, PSA 121.78, QED 0.42
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c3C(C1)C2.Cl.Cl
InChIKey: RWWWNDYOEMUHKM-DTUJDRTGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Non competitive type inhibition of human AChE assessed as inhibition constant using varying levels of acetylthiocholine as substrate by double reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 23.01 nM (pChEMBL 7.639999866485596)
Descriptors: MW 570.18, ALogP 7.02, HBA 4, HBD 4, PSA 95.83, QED 0.12
Compound (SMILES): C[C@@H]1CN(c2cc(N3C[C@@H]4C[C@@H]4[C@@H]3Cc3ccccc3)[nH]c(=O)c2)CCO1
InChIKey: GCKKBGHFJIZIAB-LQJIQPLVSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK isolated from human HeLa nuclear extract using full length His-tagged p53 as substrate measured after 75 mins in presence of ATP by HTRF assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 365.48, ALogP 2.67, HBA 4, HBD 1, PSA 48.57, QED 0.91
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C(CCO)C(=O)NCc1ccc(Cl)cc1
InChIKey: ORAHIDQZAXCVOG-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 489.06, ALogP 5.26, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): COCCS(=O)(=O)c1ccc2c(c1)CN(C(C)=O)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: KNYPZXXDHPTCII-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: FRET Assay: The assay was run in black 384 well plates (Greiner cat no: 784900). Various concentrations of test ligands in 0.1 microlitres DMSO were dispensed to assay plates using an Echo acoustic dispenser. Two pre-mixes were prepared and incubated for 1 h at room temp in the dark. Pre-mix 1 comprised 100 nM Protein (Biotinylated HN-Avi-MBP-TCS-hRORÎ³ (258-518)) and 60 nM Streptavidin APC in assay buffer, 50 mM MOPS pH7.4, 50 mM KF, 0.003% (w/v) CHAPS, 10 mM DTT and 0.01% (w/v) BSA and pre-mix 2 comprised 160 nM biotinylated SRC-1 peptide (NCOA1-677-700) and 20 nM Europium-W8044 labelled Streptavidin in assay buffer. Five microlitres of pre-mix 2 was dispensed to assay plates containing 0.1 microlitres of test compound and was incubated for 15 minutes prior to adding five microlitres of pre-mix 1. Plates were incubated at room temperature for 1 hour in the dark, prior to reading in a Pherastar multi-mode plate reader using HTRF filter set (ex 320, em 612 and 665). The FRET signal at 665 nm was divided by the signal at 612 nm and multiplied by 10,000 to generate a signal ratio value for each well. The raw data was transformed to % effect using the equation:Compound % effect=100*[(Xâmin)/(maxâmin)],where X represents the normalized value for the compound based on the Min (vehicle) and Max (reference compound) inhibition control.
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 568.49, ALogP 3.46, HBA 6, HBD 2, PSA 113.01, QED 0.5
Compound (SMILES): Cc1cc(C)c2cc(S(N)(=O)=O)c(=O)oc2c1
InChIKey: MOMXKWCHBTUKSK-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 = 302.6 nM (pChEMBL 6.519999980926514)
Descriptors: MW 253.28, ALogP 1.06, HBA 4, HBD 1, PSA 90.37, QED 0.77
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCCOc3cccc2c3)cc1OC
InChIKey: HANZAPZKUAFCGC-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 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 701.86, ALogP 7.45, HBA 9, HBD 0, PSA 101.99, QED 0.22
Compound (SMILES): COc1ccc(-c2cc3cc(C(=O)O)c(=O)oc3c3cc(C(=O)O)c(=O)oc23)cc1
InChIKey: CNONOFMPWKREIC-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in CHO-K1 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 6.93 nM (pChEMBL 8.15999984741211)
Descriptors: MW 408.32, ALogP 2.97, HBA 7, HBD 2, PSA 144.25, QED 0.38
Compound (SMILES): COc1cc2c(NCc3ccc([C@H]4CC[C@H](C(=O)NO)CC4)cc3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: IBCHEQZFJVVVFL-QVYRIUEQSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 enzyme using polydeoxy-inosine polydeoxy-cytosine DNA as substrate incubated for 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 612.77, ALogP 7.07, HBA 8, HBD 3, PSA 109.09, QED 0.09
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)Nc1ccc(C(=O)O)cc1
InChIKey: HLDOMWMJDOPTEV-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 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 319.34, ALogP 1.8, HBA 4, HBD 2, PSA 100.54, QED 0.87
Compound (SMILES): Cc1c(Br)cn(Cc2ccccc2F)c(=O)c1NC(=O)C1CCCCCC1
InChIKey: CLBBWFSFMOBNAM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Positive allosteric modulator activity at human CB2R expressed in CHO-K1 cells assessed as potentiation of CP55940-stimulated beta-arrestin2 recruitment measured after 90 mins by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.34, ALogP 5.02, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(N[C@H]3CC[C@H](C(=O)NO)CC3)c2cc1OC
InChIKey: CKAUZVWYKGPLFK-SHTZXODSSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 enzyme using polydeoxy-inosine polydeoxy-cytosine DNA as substrate incubated for 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 425.49, ALogP 4.3, HBA 7, HBD 3, PSA 105.85, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CNc2ccc(Cl)cc2)cc1
InChIKey: FLJTYTXOSVYZSU-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 = 85.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 353.83, ALogP 1.72, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCC(c1ccccc1)C(C)C
InChIKey: GFABJVBAIQBMNP-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 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 402.57, ALogP 3.02, HBA 4, HBD 4, PSA 118.42, QED 0.31
Compound (SMILES): CC(C)C(C(=O)Nc1cccc(S(N)(=O)=O)c1)C(=O)c1ccccc1
InChIKey: YTDFWAYEEMPRHZ-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 = 59.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 360.44, ALogP 2.43, HBA 4, HBD 2, PSA 106.33, QED 0.61
Compound (SMILES): C#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccc(OC)cc5)cc4)[nH]c23)CC1
InChIKey: LJBPJECYFQWDEL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of N-terminal GST-tagged ITK (2 to 620 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 = 1415 nM (pChEMBL 5.849999904632568)
Descriptors: MW 483.53, ALogP 3.57, HBA 6, HBD 2, PSA 114.95, QED 0.41
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=S)NC(c1ccccc1)c1ccccc1
InChIKey: NDBPANBCCKECLK-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 = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 438.63, ALogP 3.53, HBA 4, HBD 4, PSA 101.35, QED 0.19
Compound (SMILES): CNc1cc(Oc2c(C)cc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2Cl)ncn1
InChIKey: PEIKXUOEORFVSB-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 451.84, ALogP 5.94, HBA 5, HBD 3, PSA 88.17, QED 0.45
Compound (SMILES): COc1cc(OC)cc(N2Cc3cnc4[nH]ccc4c3N(C)C2=O)c1
InChIKey: SIHZJQZSPAIYMX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant N-terminal His6-tagged VEGFR2 expressed in baculovirus infected Sf21insect cells using biotin-labeled EQEDEPEGDYFEWLE peptide as substrate incubated for 20 mins in presence of ATP by plate reader assay
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 338.37, ALogP 3.16, HBA 4, HBD 1, PSA 70.69, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Oc2ccncn2)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: UFOWTGKMZRYQED-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 374.32, ALogP 4.93, HBA 4, HBD 2, PSA 76.14, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)N=C(C1=CCNCC1)c1cc(F)ccc1N2
InChIKey: NZTNTJJXYHMEGN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at muscarinic M4 receptor (unknown origin) expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.37, ALogP 4.23, HBA 3, HBD 2, PSA 36.42, QED 0.83
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3c(=O)n(C)ccc3c2)[nH]1
InChIKey: HRMSPADHUDDHPW-FTJBHMTQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 531.7, ALogP 4.75, HBA 6, HBD 2, PSA 100.09, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(/CS(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)cc1
InChIKey: KKEICQQVQJROGA-GFMRDNFCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 463.97, ALogP 3.28, HBA 6, HBD 2, PSA 118.69, QED 0.41
Compound (SMILES): N#CCCn1cc(-c2nc(Nc3ccc4c(c3)CCN4C(=O)C3(C#N)CC3)ncc2F)cn1
InChIKey: UAMFEMWXKGSBCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to end residues) using GGEEEEYFELVKKKK as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 442.46, ALogP 3.33, HBA 8, HBD 1, PSA 123.52, QED 0.62
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(C#N)c(-c4c(C)[nH]c5ccccc45)n3)cc2)CC1
InChIKey: PZGXSHMVAJZHIL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (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 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 451.53, ALogP 4.22, HBA 6, HBD 2, PSA 100.94, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C(\C(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: ROTDUQXCMDMKIU-HMMYKYKNSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 2756 nM (pChEMBL 5.559999942779541)
Descriptors: MW 442.52, ALogP 2.94, HBA 6, HBD 2, PSA 123.4, QED 0.43
Compound (SMILES): CC(=O)N[C@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCNC(=N)N)NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PRPSLWLCCSUXRU-PFJBEOSVSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 874.11, ALogP 0.25, HBA 12, HBD 9, PSA 263.45, QED 0.06
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(O)c(NC(=O)c4cccc(CCC(C)C)c4)c(=O)oc3c2)cc1
InChIKey: WYZMJKWWOCAKCO-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3B by time-resolved FRET assay
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 520.61, ALogP 5.45, HBA 6, HBD 3, PSA 125.71, QED 0.27
Compound (SMILES): Fc1cccc(-c2n[nH]cc2N2CCNCC2)c1
InChIKey: GEFRGFSOXCXXSZ-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 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 246.29, ALogP 1.63, HBA 3, HBD 2, PSA 43.95, QED 0.85
Compound (SMILES): CC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](c3ccnc4ccc(F)cc34)C[C@@H]21
InChIKey: PZFCCDACDZEZSJ-SYMSHFKGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch clamp method
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 408.9, ALogP 5.59, HBA 2, HBD 1, PSA 41.99, QED 0.61
Compound (SMILES): C[C@@H]1CN(c2cc(-c3cc4c(c(-c5cc(O)cc(F)c5)c3)CNC4=O)ccn2)C[C@H](C)O1
InChIKey: OAEUCSXHOVTVLK-GASCZTMLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by HTRF assay
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 433.48, ALogP 4.12, HBA 5, HBD 2, PSA 74.69, QED 0.65
Compound (SMILES): Cc1cc(COc2ccc(C(F)(F)F)cc2C)cc(C(=O)O)c1
InChIKey: DETLVKOXLCNRCJ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 20 uM of deoxycholic acid by HTRF assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 324.3, ALogP 4.6, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): Fc1cc2[nH]ncc2c2c3c(c(-c4c[nH]nc4C(F)(F)F)nc12)CCCC3
InChIKey: QZEZKSMIUTYGRU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) in presence of [32P]gammaATP by image analyser
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 375.33, ALogP 4.54, HBA 3, HBD 2, PSA 70.25, QED 0.48
Compound (SMILES): O=C(NO)c1ccc(CN2CCCCc3cc(Cl)ccc32)cc1
InChIKey: IQDUEAVZOHIZHX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-GAK(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 330.81, ALogP 3.8, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C3CCN(C)CC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: RYQKZEFCGLDZCP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Mus musculus
UniProt: Q60805
Assay: Inhibition of Mer in mouse BaF3 cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 631.68, ALogP 4.15, HBA 10, HBD 1, PSA 114.59, QED 0.32
Compound (SMILES): COc1ccc(Br)cc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: PJQXOWLFWLVNJN-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Inhibition of NanoLuc-fused SLK (unknown origin) expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 398.22, ALogP 2.81, HBA 5, HBD 2, PSA 91.22, QED 0.77
Compound (SMILES): Fc1ccc2c(C3CCN(CCCCOc4ccc(CN5CCOCC5)cc4)CC3)noc2c1
InChIKey: RIDMUSSNFOKJBO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to histamine H3 receptor (unknown origin)
Measurement: Ki = 153.2 nM (pChEMBL 6.820000171661377)
Descriptors: MW 467.59, ALogP 4.84, HBA 6, HBD 0, PSA 50.97, QED 0.42
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(N[C@@H](CO)c4ccccc4)n3)cc12
InChIKey: WQCXLUNOPQPYFK-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 345.41, ALogP 3.47, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C1OCCc2ccc(Cl)cc21
InChIKey: HKIARJIHQHADQP-MHPKPXDFSA-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 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 579.1, ALogP 3.16, HBA 10, HBD 3, PSA 153.73, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C(=O)NCc4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: IRQCUSVEDQIEAO-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 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 663.73, ALogP 5.09, HBA 8, HBD 3, PSA 157.27, QED 0.18
Compound (SMILES): CC1(C)CCc2cc(F)ccc2N1Cc1ccc(C(=O)NO)cc1
InChIKey: ZBEQGZLGWWZPPB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human HDAC6 expressed in baculovirus infected Sf9 insect cells using RHKKAc fluorogenic peptide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.39, ALogP 3.68, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): O=C1CCCc2c1cnn2-c1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: QTBNOGKZOZCZBN-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 = 83700 nM (pChEMBL 4.079999923706055)
Descriptors: MW 412.43, ALogP 3.1, HBA 7, HBD 1, PSA 124.2, QED 0.51
Compound (SMILES): CC(=O)c1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QQFNWKWDDCPIJH-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 = 561.9 nM (pChEMBL 6.25)
Descriptors: MW 361.42, ALogP 1.26, HBA 5, HBD 3, PSA 118.36, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc2c(NC(=O)NCc3ccc(S(N)(=O)=O)cc3)cnn2c1C
InChIKey: HVBAWGHCQIJWMH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 432.46, ALogP 1.18, HBA 8, HBD 3, PSA 157.78, QED 0.49
Compound (SMILES): CCNC(=O)c1cc(Cc2cccc3[nH]ccc23)nc(-c2cn(C)nn2)c1
InChIKey: MMMRGZLSUKMQOD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of 6His-Thr-BRD2 (1 to 473 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.42, ALogP 2.7, HBA 5, HBD 2, PSA 88.49, QED 0.57
Compound (SMILES): C[C@H]1CN(C(=O)CCC2(C3CC3)NC(=O)NC2=O)CCN1c1cccc(Cl)c1
InChIKey: IABWDXKLHPEEBX-SZQRVLIRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 (AA34 to 660) assessed as cleavage of fluorescent substrate using 390 MMP FRET as substrate incubated for 30 mins by biochemical assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 404.9, ALogP 2.15, HBA 4, HBD 2, PSA 81.75, QED 0.74
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)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MZKBATMSEGBSAF-USSRGBPDSA-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 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1577.86
Compound (SMILES): COc1cc2c(cc1OC)CN(CCNC(=O)c1ccc(C)c(Nc3nccc(-c4ccco4)n3)c1)CC2
InChIKey: NSYBFCBVMIYRAL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 3 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 25680 nM (pChEMBL 4.590000152587891)
Descriptors: MW 513.6, ALogP 4.59, HBA 8, HBD 2, PSA 101.75, QED 0.34
Compound (SMILES): CC(CC1(C)NC(=O)NC1=O)C(=O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1
InChIKey: KTSVBNSBXWVDTE-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In Vitro Assay: TACE:The basis for the assay is the cleavage of the substrate 5FAM-LAQAVRSSSRK-5TAMRA (SEQ ID No 3) (Anaspec, custom 34891) by human TACE (R&D SYSTEMS INC., Cat #930-ADB).For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), 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 (25 mM Tris pH8.0, 2.5 μM ZnCl2, 0.01% CHAPS) containing TACE (0.05 ng/μL) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate 5FAM-LAQAVRSSSRK-5TAMRA (5 L, 5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 75 min at room temperature (Excitation 485 nm, Emission 530).
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 413.31, ALogP 2.27, HBA 4, HBD 2, PSA 81.75, QED 0.74
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCC(O)C(O)COc3cccc2c3)cc1OC
InChIKey: PBDSFPLSNACCRE-QQIJZFFGSA-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 761.91, ALogP 6.18, HBA 11, HBD 2, PSA 142.45, QED 0.25
Compound (SMILES): CC[C@@H]1C[C@H]1Nc1ncc2c(C3CCN(C(=O)c4cc(C)nc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: RCQLJPMEVONOSW-ZCIWVVNKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 516.69, ALogP 5.15, HBA 7, HBD 2, PSA 96.17, QED 0.47
Compound (SMILES): Cc1coc(-c2cn([C@@H]3O[C@H](COc4ccc5ccc(N6CCC6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: LSEFEXOHUPJOTB-HTCVQUQYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of METTL3/METTL14 (unknown origin) using biotinylated RNA (UCUGGACUAAA-biotin) and 3H-SAM as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by scintillation counter analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 531.55, ALogP 3.41, HBA 11, HBD 2, PSA 137.58, QED 0.34
Compound (SMILES): O=C(CCCCCCCCCCCCCCC(=O)NCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: GRBNASMXJRDFTF-GPQRCDDOSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at human glycine receptor subunit alpha-1beta expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 1147.52
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c2cc1OC
InChIKey: VRKCCBOVUKMTIE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 484.43, ALogP 6.1, HBA 6, HBD 2, PSA 94.6, QED 0.34
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3ccc(F)c(F)c3)c2)cnc1N
InChIKey: AQBPBCWVAXDEAL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in rat fibroblast cells assessed as reduction in AKT phosphorylation at Ser473 residue incubated for 1 hr by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.86, ALogP 2.82, HBA 6, HBD 3, PSA 127.07, QED 0.54
Compound (SMILES): CCN(CCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccc(N(C)C)cc1
InChIKey: JUAMMZGBBGJIKS-XDHOZWIPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B by multimode plate reader assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 501.67, ALogP 5.71, HBA 6, HBD 1, PSA 56.25, QED 0.18
Compound (SMILES): Cc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCN(c3ccc(F)cc3)CC2)n1
InChIKey: SXWAEKQQXUUNDG-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 = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 524.58, ALogP 2.06, HBA 10, HBD 1, PSA 132.36, QED 0.39
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1cncc(C#CCN2CCN(C(C)C)CC2)c1
InChIKey: YUHCJHVTKGYFCP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P120gamma expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 < 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 514.65, ALogP 1.5, HBA 9, HBD 1, PSA 100.13, QED 0.55
Compound (SMILES): CCc1cc2cnc(CN3CCN(c4ccc(C(=O)NC)nc4Cl)CC3)cc2[nH]c1=O
InChIKey: HBQCPOVYLRNWOU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Fluorescence Anisotropy Binding Assay: PARP5a: Recombinant PARP5a binding domain was diluted to 160 nM with 50 mM Tris pH 8, 0.001% Triton X100, 10 mM MgCl2, 150 mM NaCl and incubated for four hours with an equivalent volume of 6 nM fluorescent probe diluted with 50 mM Tris pH 8, 0.001% Triton X100, 10 mM MgCl2, 150 mM NaCl. The final DMSO concentration of the probe was kept below 1% (v/v).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.94, ALogP 2.22, HBA 6, HBD 2, PSA 94.22, QED 0.59
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)N[C@H](Cc1cccc2ccccc12)C(=O)N1Cc2ccccc2C(C)(C)C1C(=O)O
InChIKey: FEAFTRZRTKRVPQ-BZUDJUENSA-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1655.97
Compound (SMILES): NNC(=O)c1ncccn1
InChIKey: DQEIYNHQKWEZKR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and frozen @−80° C. On the day of the experiment, cell membrane preparations were made according to standard published methods. The total assay volume was 100 μl:10 μl compound (10×)+(b) 40 μl tracer (2.5×)+50 μl membrane (2×). The tracer used for the assay was tritiated A-804598. The compound can be prepared as described in the literature. (Donnelly-Roberts, D. Neuropharmacology 2008, 56 (1), 223-229.) Compounds, tracer and membranes were incubated for 1 hour @ 4° C. The assay was terminated by filtration (GF/B filters pre-soaked with 0.3% PEI) and washed with washing buffer (Tris-HCl 50 mM). The IC50 generated in the binding assay was corrected for tracer concentration and affinity of the tracer to derive at the affinity (K) of the test compounds. The data are presented in Tables 2 and 3 under the headings: P2X7 human K (μM) and P2X7 rat Ki (μM). Data are analyzed and graphed on Graphpad Prism 5.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 138.13, ALogP -0.92, HBA 4, HBD 2, PSA 80.9, QED 0.3
Compound (SMILES): COc1ccc(C(=O)NCc2ccccc2CN2CCc3cc(OC)c(O)cc3C2)cc1
InChIKey: QRRPJFYRWJVNBL-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]DTG from sigma2 receptor(unknown origin)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 432.52, ALogP 3.9, HBA 5, HBD 2, PSA 71.03, QED 0.59
Compound (SMILES): Cc1nnn(C2CCNCC2)c1-c1cccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIKey: PGVORVFBHPKFGF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 471.41, ALogP 5.4, HBA 6, HBD 1, PSA 64.86, QED 0.52
Compound (SMILES): CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCCCCC(=O)Nc5ccccc5N)cc34)C21
InChIKey: WWCSFLMCDIUBHK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 expressed in Baculovirus expression system using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 527.6, ALogP 5.22, HBA 5, HBD 3, PSA 103.69, QED 0.23
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6F)CC5)cc4)CC3)c2c1
InChIKey: BTBDCCSIYWITRP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 605.8, ALogP 7.2, HBA 5, HBD 1, PSA 66.37, QED 0.14
Compound (SMILES): N#Cc1cccc(/N=C/c2ccccc2O)c1
InChIKey: MNEKPPWOMPRBIN-MHWRWJLKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP incubated for 72 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 222.25, ALogP 3.01, HBA 3, HBD 1, PSA 56.38, QED 0.79
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5ccn(C6COC6)n5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: FALMGJMBSVIRAB-WJKQRCEYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 546.56, ALogP 2.71, HBA 12, HBD 3, PSA 147.39, QED 0.28
Compound (SMILES): Cn1ccc([C@@H](Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c2cnnn2C)n1
InChIKey: OUAJNDMESMVYOP-RUZDIDTESA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant His-tagged human PFKFB3 using fructose-6-phospahte as substrate preincubated for 20 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 449.52, ALogP 3.85, HBA 9, HBD 1, PSA 91.27, QED 0.43
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N4C[C@@H](O)C[C@H]4C(=O)N4C[C@@H](O)C[C@H]4C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC2=O
InChIKey: ZVNYDGYMISSIMY-MCQYGHRBSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Modulator activity at human Nav1.1 expressed in Xenopus laevis oocytes assessed as elicitation in sodium current measured after 1 to 4 days by two-electrode voltage clamp assay
Measurement: EC50 = 102.1 nM (pChEMBL 6.989999771118164)
Descriptors: MW 3318.76
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(N2Cc3cc(Cl)ccc3C2=O)c1
InChIKey: QLSFAHOJJSYHHU-LBPRGKRZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 384.89, ALogP 4.48, HBA 5, HBD 0, PSA 51.02, QED 0.62
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2cn[nH]c2)[nH]c2ccccc12
InChIKey: VUPLKOJBYMIJME-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins in presence of forskolin by HitHunter chemiluminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 3.97, HBA 3, HBD 2, PSA 87.61, QED 0.43
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: BUYLQRZSZGLMMM-LJAQVGFWSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 540.57, ALogP 5.55, HBA 5, HBD 2, PSA 84.5, QED 0.3
Compound (SMILES): CC1=C(C(=O)Nc2cc(N(C)C)ccn2)C(c2ccc(C)cc2Cl)N=C(Nc2nc3cccc(N)c3o2)N1
InChIKey: SQRBHVFODMWVIK-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 531.02, ALogP 4.86, HBA 9, HBD 4, PSA 133.7, QED 0.27
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N(CCO)c1cnccn1
InChIKey: CSMQQKXEUFGMPS-WKILWMFISA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.46, ALogP 4.56, HBA 4, HBD 2, PSA 82.11, QED 0.44