lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)CN(C(=O)C1CCO1)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: IZUSAUVLJFVZBH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Scintillation Proximity Assay (SPA: The scintillation proximity assay (SPA) was run in white polystyrene flat-bottom 384-well plates (Greiner, cat. No. 781075). Assays were carried out in 40 i1 reaction volumes. Various concentrations of test ligands in 0.4 microlitres of DMSO were added to assay plates using an acoustic liquid dispenser. 4 nM purified Nâ(HN)6-GST-TCS-hRORÎ³ (258-518) was mixed with 40 micrograms Yttrium oxide (YOx) glutathione SPA imaging beads in assay buffer (20 mM Tris, 150 mM NaCl, 10% Glycerol, 0.25% CHAPS, 1 mM TCEP) prior to adding 30 microlitres to test ligands. Assay plates were incubated for one hour at room temperature before adding 10 microlitres tritiated 2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide to test plates in assay buffer (final concentration, 25 nM). Test plates were incubated for 16 hours and read using a LEADseeker Multimodality imaging instrument.
Measurement: IC50 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 580.5, ALogP 3.6, HBA 6, HBD 2, PSA 113.01, QED 0.51
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](C)c1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: YVQXATPGALYVDI-DWXRJYCRSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin) expressed in human DPX2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as induction of CYP3A4 transcriptional activity incubated for overnight by luminescence based analysis
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 525.65, ALogP 6.58, HBA 5, HBD 3, PSA 104.92, QED 0.19
Compound (SMILES): COc1cc2c(NCc3ccc(C(=O)NO)cc3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: QBKLIARRJUTMTQ-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 530.63, ALogP 5.41, HBA 8, HBD 3, PSA 109.09, QED 0.13
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XFBDKMSGGGCNAI-WVHVKVEVSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15822
Assay: Inhibition of human alpha2beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1764.13
Compound (SMILES): C/C=C/C(=O)Nc1cc(OC)c(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1C
InChIKey: ONZGVILAYLHELC-RRGNZLCHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of human recombinant CDK12/CyclinK assessed as reduction in substrate phosphorylation using His-c-Myc as substrate preincubated with enzyme for 5 mins followed by substrate addition for 15 mins in presence of [gamma 32P-ATP] by radioactive kinase assay
Measurement: IC50 = 293.2 nM (pChEMBL 6.53000020980835)
Descriptors: MW 531.06, ALogP 6.19, HBA 6, HBD 3, PSA 95.17, QED 0.25
Compound (SMILES): CCOc1nc2ccc(OC)cc2n1CCNC(=O)CC
InChIKey: VQPBJJRBTBYILE-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 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 291.35, ALogP 1.97, HBA 5, HBD 1, PSA 65.38, QED 0.85
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(Cc3cccc(Cl)c3)c(Cl)s2)C[C@@H]1O
InChIKey: XKTWBXUBNVQZSI-KYJSFNMBSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 proteins from nucleus to cytosol preincubated for 2 hrs followed by compound washout and measured immediately by immunofluorescence assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 557.48, ALogP 3.44, HBA 9, HBD 3, PSA 144.5, QED 0.34
Compound (SMILES): COc1ccc(C2=N/C(=C/c3ccc(O)cc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: NYAREIXEICMJFJ-KGENOOAVSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped-flow assay
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 449.49, ALogP 2.88, HBA 6, HBD 2, PSA 122.29, QED 0.58
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: KMXXQTFGOXONQX-WRCAVZGJSA-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 854.79, ALogP 4.2, HBA 6, HBD 6, PSA 185.51, QED 0.06
Compound (SMILES): Cc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIKey: GKEWVEBUWAKAFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 388.35, ALogP 5.24, HBA 4, HBD 2, PSA 76.14, QED 0.64
Compound (SMILES): C[C@H](NC(=O)N1CCC(NC(=O)c2nccs2)CC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: DFINWNNMGCBCLX-BGCNNDQISA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human caspase-like activity of 20s proteasome beta 1i subunit using SUC-PAL-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 699.83, ALogP 2.73, HBA 8, HBD 5, PSA 177.92, QED 0.13
Compound (SMILES): Cn1ncc(Nc2ccc(CCN)cc2)c(Cl)c1=O
InChIKey: UOQAFGWMKNIVAR-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Binding affinity to PCAF (unknown origin) by BROMOscan method
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 278.74, ALogP 1.68, HBA 5, HBD 2, PSA 72.94, QED 0.89
Compound (SMILES): CCN(CCCCCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1
InChIKey: IWOHARJCMKFVBW-LTGZKZEYSA-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 500.68, ALogP 6.82, HBA 5, HBD 1, PSA 53.01, QED 0.14
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(C#CCN2CCN(C(C)C)CC2)c1
InChIKey: WSRDHUWKQAFXNI-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 511.65, ALogP 2.47, HBA 8, HBD 1, PSA 96.89, QED 0.57
Compound (SMILES): CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4(C)C)nc2n1-c1cccc(C2(C#N)CC2)n1
InChIKey: ULLQYJJZNPEMPB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee1 in human ASPC1 cells assessed as reduction in CDC2 phosphorylation at Tyr15 residue incubated for 24 hrs by sandwich ELISA
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 494.6, ALogP 4.24, HBA 9, HBD 2, PSA 113.45, QED 0.43
Compound (SMILES): CC12CC3CC(C)(C1)CC(NCc1ccc(/C=C/C(=O)NO)cc1)(C3)C2
InChIKey: JIHCJWRDPIDHTK-BQYQJAHWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using [RHKK(Ac)] fluorogenic substrate
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 354.49, ALogP 4.04, HBA 3, HBD 3, PSA 61.36, QED 0.42
Compound (SMILES): CCCCc1nc(=O)c(S(=O)(=O)c2ccc(-n3ccccc3=O)cc2)c(O)n1-c1c(OC)cccc1OC
InChIKey: QWLSZCGELBETJN-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Intracellular cAMP Accumulation Assay: HEK293 cells stably expressing human APJ receptor were used to assess the activity of compounds. Cultured cells were detached and resuspended in the cAMP Homogeneous Time-Resolved Fluorescence (HTRF) assay buffer (Cisbio cat; #62AM4PEJ). The assay was performed in 384-well assay plates (Perkin-Elmer; cat #6008289) according to assay protocol provided by the manufacturer. Serial dilutions of a compound together with assay buffer containing 0.2 nM IBMX and 2 μM forskolin were added to each well containing 5,000 cells and incubated for 30 minutes at room temperature. Subsequently, cAMP D2 reagent was added in the lysis buffer followed by the EuK antibody (Cisbio; cat #62AM4PEJ) and incubated for 60 min. The fluorescence emission ratio was measured using fluorometer. The intracellular cAMP concentrations (compound-stimulated inhibition of forskolin-mediated cAMP production) were calculated by extrapolation from a standard curve using known cAMP concentrations. The EC50 values were obtained by fitting the data to a sigmoidal concentration-response curve with variable slope. The maximal achievable inhibition of forskolin-induced cAMP levels (Ymax) for each compound was expressed as relative percentage of inhibition attained using pyroglutamated apelin-13 ((Pyrl)apelin-13) peptide, which was set to 100%.
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 537.59, ALogP 3.28, HBA 10, HBD 1, PSA 129.72, QED 0.34
Compound (SMILES): CCCCCCNC(=O)/N=C(\N)Nc1cccc(-c2csc(N)n2)c1
InChIKey: LMIAIPKXPWLPGV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cells co-expressing CRE-Luc incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.49, ALogP 3.41, HBA 4, HBD 4, PSA 118.42, QED 0.34
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCC(c3cc(Cl)cc(Cl)c3)CC2)(C2CC2)N1
InChIKey: RZGFJNCYMGRZKS-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 424.33, ALogP 3.47, HBA 3, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): COc1ccc(OC)c(C2CC(c3cc(F)cc(F)c3)=NN2c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: VBKJNIHVGMJOBE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: IC50 = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(-n3ncc4c3CC(C)(C)CC4=O)cc2)cc1
InChIKey: MAKSDGMHXUTUTP-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 425.51, ALogP 3.84, HBA 6, HBD 1, PSA 90.29, QED 0.67
Compound (SMILES): Cc1c(C(=O)O)cnc2c(NC(=O)Nc3cccc(S(N)(=O)=O)c3)cnn12
InChIKey: NDJJDRYBTPHLMF-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 = 522.8 nM (pChEMBL 6.28000020980835)
Descriptors: MW 390.38, ALogP 1.03, HBA 7, HBD 4, PSA 168.78, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2cc3cc(Br)ccc3o2)cc1
InChIKey: KSDDLLPFULFNQI-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 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 453.27, ALogP 2.31, HBA 5, HBD 4, PSA 143.53, QED 0.45
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: KXRNXSYVAAEIGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 assessed as Galphai1 dissociation preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 410.49, ALogP 4.23, HBA 4, HBD 2, PSA 63.35, QED 0.49
Compound (SMILES): O=C(O)c1ccc2cc(N3CCC4(C=C(c5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4)CC3)ccc2n1
InChIKey: UXZHKRXZCXSKGC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) expressed in baculovirus infected insect supersomes preincubated for 15 mins followed by addition of NADPH regenerating system by fluorescence based analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 546.45, ALogP 7.85, HBA 5, HBD 1, PSA 79.46, QED 0.27
Compound (SMILES): O=C(NC1COC1)c1cc(-n2ncc3cc(Nc4ccccc4Cl)cnc32)cs1
InChIKey: AJMFKZZQEDNOJZ-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 425.9, ALogP 4.01, HBA 7, HBD 2, PSA 81.07, QED 0.5
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CCN5C(=O)c6ccccc6C5=O)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: UYSRQULNVDMVNE-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 714.73, ALogP 5.35, HBA 12, HBD 0, PSA 152.29, QED 0.08
Compound (SMILES): NS(=O)(=O)c1cccc(NCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIKey: IXABEHPMEDDCEL-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 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 422.94, ALogP 1.74, HBA 5, HBD 2, PSA 95.74, QED 0.74
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C(=O)C3CCC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: KHOIPUORMKAOKA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Mus musculus
UniProt: Q60805
Assay: Inhibition of Mer in mouse BaF3 cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 616.62, ALogP 4.38, HBA 9, HBD 1, PSA 128.42, QED 0.33
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCCCOc3cccc2c3)cc1OC
InChIKey: MXQVEDVUWHACDP-TWBLSBBDSA-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 729.91, ALogP 8.23, HBA 9, HBD 0, PSA 101.99, QED 0.21
Compound (SMILES): CCCCc1nc(=O)c(S(=O)(=O)c2ccc(-c3ccnc(NC(=O)C4CC4)c3)cc2)c(O)n1-c1c(OC)cccc1OC
InChIKey: FCLAPPVIQDLYBA-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Intracellular cAMP Accumulation Assay: HEK293 cells stably expressing human APJ receptor were used to assess the activity of compounds. Cultured cells were detached and resuspended in the cAMP Homogeneous Time-Resolved Fluorescence (HTRF) assay buffer (Cisbio cat; #62AM4PEJ). The assay was performed in 384-well assay plates (Perkin-Elmer; cat #6008289) according to assay protocol provided by the manufacturer. Serial dilutions of a compound together with assay buffer containing 0.2 nM IBMX and 2 μM forskolin were added to each well containing 5,000 cells and incubated for 30 minutes at room temperature. Subsequently, cAMP D2 reagent was added in the lysis buffer followed by the EuK antibody (Cisbio; cat #62AM4PEJ) and incubated for 60 min. The fluorescence emission ratio was measured using fluorometer. The intracellular cAMP concentrations (compound-stimulated inhibition of forskolin-mediated cAMP production) were calculated by extrapolation from a standard curve using known cAMP concentrations. The EC50 values were obtained by fitting the data to a sigmoidal concentration-response curve with variable slope. The maximal achievable inhibition of forskolin-induced cAMP levels (Ymax) for each compound was expressed as relative percentage of inhibition attained using pyroglutamated apelin-13 ((Pyrl)apelin-13) peptide, which was set to 100%.
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 604.69, ALogP 4.54, HBA 10, HBD 2, PSA 149.71, QED 0.25
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)CCCCCCCCC(=O)NO)(C3)C2
InChIKey: BLGDOJXSHOVDCJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using [RHKK(Ac)] fluorogenic substrate
Measurement: IC50 = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 378.56, ALogP 4.48, HBA 3, HBD 3, PSA 78.43, QED 0.3
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KZIIFGMGKICFJK-FZPFXXBJSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) using L-AMC as substrate
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 646.73, ALogP 5.5, HBA 5, HBD 5, PSA 163.61, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@@H](CCCNC(=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: FTHDLNPSKQHHNE-URNDRGBWSA-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 = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 888.13, ALogP 0.64, HBA 12, HBD 9, PSA 263.45, QED 0.04
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1
InChIKey: KNMOJBOUNVLNMG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human full-length recombinant C-terminal His-tagged HDAC8 expressed in baculovirus infected Sf9 insect cells preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 478.58, ALogP 5.46, HBA 7, HBD 2, PSA 98.72, QED 0.24
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ncnc3ccc-2cc13
InChIKey: CLUPBYKXRIWQCL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using Luciferin-PPXE as substrate at 10 uM preincubated with enzyme and substrate for 5 mins followed by addition of NADPH regeneration system and measured after 60 mins by luminescence method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.56, ALogP 3.81, HBA 8, HBD 2, PSA 136.06, QED 0.34
Compound (SMILES): CC(=O)N[C@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@@H](CCCNC(=N)N)NCCN1CCN(CC(=O)NC2CCN(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: XSCKMPDMAVLDAH-ADCLIZGCSA-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 = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 903.1, ALogP -1.27, HBA 13, HBD 10, PSA 292.55, QED 0.04
Compound (SMILES): NS(=O)(=O)c1ccc(N2CN(Cc3ccccc3)CCS2(=O)=O)cc1
InChIKey: JHQNMEFOMQRGGH-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 = 1141 nM (pChEMBL 5.940000057220459)
Descriptors: MW 381.48, ALogP 0.94, HBA 5, HBD 1, PSA 100.78, QED 0.85
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3cccnc3C)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: GMTZLHADUFDDDN-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 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 454.56, ALogP 2.06, HBA 10, HBD 3, PSA 119.4, QED 0.49
Compound (SMILES): CSc1nccc(-c2c(-c3ccccc3)nc3c(N(C)C)nccn23)n1
InChIKey: UQBCQWAPUAUXQU-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 [gamma-33P]ATP by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.46, ALogP 3.64, HBA 7, HBD 0, PSA 59.21, QED 0.41
Compound (SMILES): COc1ccc(Br)cc1CNC1CC12CCc1ccccc12
InChIKey: UNXZAGITEDCKMQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of human LSD2 using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 358.28, ALogP 4.2, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CCOC(C)n1cc(-c2nc(Nc3ccc4c(c3)CCN4S(=O)(=O)c3ccc(C(F)(F)F)cc3)ncc2C)cn1
InChIKey: FBIACWHNDCCCAN-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 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 572.61, ALogP 5.72, HBA 8, HBD 1, PSA 102.24, QED 0.29
Compound (SMILES): O=C(O)c1cc(-c2ccc(NC(=O)C3CCNCC3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: TVXPSZIXLUPJLV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to DOR (unknown origin)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 535.53, ALogP 5.26, HBA 6, HBD 3, PSA 109.14, QED 0.31
Compound (SMILES): CSc1ccc2c(c1)N(Cc1ccc(C(=O)NO)cc1)c1ccccc1[S+]2[O-]
InChIKey: BXNQLYZTLIIXAP-UHFFFAOYSA-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 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 410.52, ALogP 4.35, HBA 5, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCN1CCN(c2ccccc2)CC1
InChIKey: MDLOPRPXCUEGCT-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 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 413.54, ALogP 2.82, HBA 5, HBD 0, PSA 60.93, QED 0.65
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nncc(-c4ccc(N5CCOCC5)nc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: QVCHABKSWSKVFX-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 = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 559.05, ALogP 5.04, HBA 8, HBD 1, PSA 110.2, QED 0.29
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](CCCCN)C(N)=O
InChIKey: YZRKLLYZJJPVLG-AOJHZZQJSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 737.91, ALogP 1.61, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(OCc4cccc(F)c4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: RGDBLDTYOILBDG-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 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 654.69, ALogP 5.88, HBA 8, HBD 2, PSA 137.4, QED 0.18
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(C3CCOCC3)cc2)cc1
InChIKey: SHQTYLJBMZVELU-UHFFFAOYSA-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 458.61, ALogP 4.54, HBA 6, HBD 2, PSA 82.29, QED 0.54
Compound (SMILES): COC(=O)/C(=N\Nc1ccc(OC)cc1)C(=O)C(F)(F)F
InChIKey: VGLPFRXIRIXZEU-MFOYZWKCSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human recombinant CES1 expressed in baculovirus infected BTI insect cells using 4-NPA as substrate by spectrophotometric analysis
Measurement: IC50 = 21.31 nM (pChEMBL 7.670000076293945)
Descriptors: MW 304.22, ALogP 1.77, HBA 6, HBD 1, PSA 76.99, QED 0.39
Compound (SMILES): COc1cc2c(NCC3CCN(C4CCC(C(=O)NO)CC4)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: GWLDWJBHEXGGHH-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 = 566 nM (pChEMBL 6.25)
Descriptors: MW 619.81, ALogP 5.86, HBA 9, HBD 3, PSA 112.33, QED 0.13
Compound (SMILES): COc1ccc2nc3c(c(N)c2c1)CCCC3.Cl
InChIKey: APNHXXBCWCZVTA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1a/GluN2A receptor expressed in HEK293 cells assessed as relative inhibition of glycine/glutamate-induced current measured at +40 mV holding potential by whole-cell patch clamp method
Measurement: IC50 = 49310 nM (pChEMBL 4.309999942779541)
Descriptors: MW 228.29, ALogP 2.7, HBA 3, HBD 1, PSA 48.14, QED 0.82
Compound (SMILES): O=C1c2ccc(Cl)cc2CC1CCN1CCN(c2ccccn2)CC1
InChIKey: UAVSIHCMQXGAIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 355.87, ALogP 3.3, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)(c2cccnc2)N1
InChIKey: RWGLLJXXSHYVOK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In Vitro Assay: MMP2: Protocol 1: The basis for the assay is the cleavage of the substrate 520 MMP fret substrate XV (Anaspec, Catalog #: AS-60582-01) by human MMP2 (R&D SYSTEMS INC. Systems Inc., Cat #902-MP).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 (50 mM Tris pH 7.5, 10 mM, CaCl2, 150 mM NaCl, 0.05% Brij35) containing preactivated MMP2 (0.0125 ng/μL) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). Human MMP2 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 520 MMP fret substrate XV (10 μL, 4 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 30 min at room temperature (Excitation 485 nm, Emission 530).
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 427.89, ALogP 1.9, HBA 5, HBD 2, PSA 94.64, QED 0.71
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2cccc(CN3CCCC3)c2)c1
InChIKey: JPVVZXICAFFNMP-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 506.63, ALogP 4.35, HBA 7, HBD 1, PSA 93.65, QED 0.49
Compound (SMILES): O=C(O)c1ccc2nc(CO[C@@H]3[C@@H](O)[C@@H](Sc4ccc(Cl)c(Cl)c4)O[C@H](CO)[C@@H]3O)[nH]c2c1
InChIKey: ULXYWOSGYPHZDE-RMMBEPAUSA-N
Target: Galectin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05162
Assay: Binding affinity to human galactin-2 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 515.37, ALogP 2.68, HBA 8, HBD 5, PSA 145.13, QED 0.32
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2CCCCC[C@@H]2Cc2ccccc2)[nH]1
InChIKey: FNNGURVIOIZXRF-LJQANCHMSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 367.49, ALogP 3.2, HBA 4, HBD 1, PSA 48.57, QED 0.9
Compound (SMILES): CC12CC3CC(C)(C1)CC(NS(=O)(=O)c1cccc(/C=C/C(=O)NO)c1)(C3)C2
InChIKey: AYRVIZARUCAIDJ-VOTSOKGWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using [RHKK(Ac)] fluorogenic substrate
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 404.53, ALogP 3.23, HBA 4, HBD 3, PSA 95.5, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cc(S(N)(=O)=O)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: QYEHCYDRHZCGMU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin)
Measurement: IC50 = 3915 nM (pChEMBL 5.409999847412109)
Descriptors: MW 588.47, ALogP 5.44, HBA 8, HBD 3, PSA 145.53, QED 0.23
Compound (SMILES): OB1OCc2cc(Oc3ccc4cc(C(F)(F)F)ccc4n3)ccc21
InChIKey: KGZSJRMZCOFGIJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 345.08
Compound (SMILES): CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2cnco2)c(OC(F)F)c1
InChIKey: GCTFTMWXZFLTRR-GFCCVEGCSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of wild-type human partial length CLK4 (R135 to K481 residues) expressed in bacterial expression system by Kinomescan method
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 339.34, ALogP 3.25, HBA 5, HBD 2, PSA 90.38, QED 0.81
Compound (SMILES): COc1c(F)cc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F
InChIKey: UTEKZOROJZXCET-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant full length GST-tagged PDE2A (unknown origin) expressed in baculovirus infected Sf9 insect cells using FAM-cAMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.56, ALogP 4.71, HBA 5, HBD 0, PSA 48.38, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccccc1Sc1ccc(Cl)cc1)NO
InChIKey: LOPNSVKBMZZEHH-BJMVGYQFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 305.79, ALogP 4.01, HBA 3, HBD 2, PSA 49.33, QED 0.51
Compound (SMILES): CC(C)[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](Cc1ccccc1)N1C[C@@H]([C@@H](C)O)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: SMMDVRPOQHVKBQ-MFNYXIFISA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 593.91, ALogP 5.04, HBA 4, HBD 4, PSA 92.92, QED 0.3
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(N[C@@H](CO)c4cccc(F)c4)n3)cc12
InChIKey: VKXBNFWRQLNUFV-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): CC(C)c1ccc2ncc(C#N)c(N3CCCN(c4nnc(C(F)(F)F)s4)CC3)c2c1
InChIKey: LQNAYPDQZDOUEJ-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 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 446.5, ALogP 4.82, HBA 7, HBD 0, PSA 68.94, QED 0.57
Compound (SMILES): O=C1CC(c2ccccc2)Cc2c1cnn2-c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: WIOLNEFDVVHGCD-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 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 477.97, ALogP 5.24, HBA 5, HBD 1, PSA 81.06, QED 0.43
Compound (SMILES): CC(=O)c1ccc(NC(=O)N/C=C/C=C/c2ccc3c(c2)OCO3)cc1
InChIKey: CAFYZPNPOKGCIR-UGHVFFQZSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 measured after 15 mins by stopped flow carbon dioxide anhydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 350.37, ALogP 3.97, HBA 4, HBD 2, PSA 76.66, QED 0.63
Compound (SMILES): N#CCCCn1cc(-n2ccc3cnc4[nH]ccc4c32)cn1
InChIKey: QLSATRPSVBYFAY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human N-terminal GST-tagged TYK2 (871 to 1187 residues) expressed in baculovirus expression system
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 290.33, ALogP 3.01, HBA 5, HBD 1, PSA 75.22, QED 0.59
Compound (SMILES): O=C(O)c1ccc(N/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: WTDSEVJEIZGUJT-XSFVSMFZSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.89, ALogP 4.65, HBA 5, HBD 2, PSA 100.54, QED 0.41
Compound (SMILES): O=C(CCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: LODYPUWBHZWAKK-LOXSAPSNSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 794.95, ALogP 4.25, HBA 8, HBD 2, PSA 123.76, QED 0.42
Compound (SMILES): COc1cc(/C=C2/N=C(c3ccccc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc(OC)c1OC
InChIKey: PLKAYJXTWGNTQS-DEDYPNTBSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 by stopped-flow assay
Measurement: Ki = 179.6 nM (pChEMBL 6.75)
Descriptors: MW 493.54, ALogP 3.19, HBA 7, HBD 1, PSA 120.52, QED 0.5
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCN1CCN(c2ncccn2)CC1
InChIKey: KTQNLFJFAOQCKC-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 = 954 nM (pChEMBL 6.019999980926514)
Descriptors: MW 415.52, ALogP 1.61, HBA 7, HBD 0, PSA 86.71, QED 0.64
Compound (SMILES): N#CCCn1cc(-c2nc(Nc3ccc4c(c3)CCN4S(=O)(=O)C(F)(F)F)ncc2F)cn1
InChIKey: CEXXEJLTBYXKAX-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.44, ALogP 3.35, HBA 8, HBD 1, PSA 116.8, QED 0.54
Compound (SMILES): CCCC[Se]CC(O)CSc1ccc(S(N)(=O)=O)cc1
InChIKey: SBKSQUBIMHPBPN-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 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 382.41
Compound (SMILES): CCCCC(Oc1cccc(Cl)c1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: KPRWGLQDBYNALG-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 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 425.36, ALogP 3.82, HBA 7, HBD 1, PSA 80.4, QED 0.72
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(-n3ncc4c3CC(c3ccccc3)CC4=O)cc2)cc1
InChIKey: CENUNUSPYZWTSF-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 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 473.55, ALogP 4.59, HBA 6, HBD 1, PSA 90.29, QED 0.44
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)NCc3ccccc3C(F)(F)F)cc2)nc(N2CCN(C)CC2)n1
InChIKey: OSMUMVDIXUZNIP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 500.53, ALogP 3.36, HBA 8, HBD 3, PSA 98.31, QED 0.45
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2CCC[C@@H]2Cc2ccccc2)[nH]1
InChIKey: NUUYFIBMHLLMSL-QGZVFWFLSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Biological Assay: ATM: Recombinant, full length human FLAG-tagged ATM activity (Eurofins 14-933) was measured in an ELISA for p53 S15 phosphorylation, in a 384 well V-bottom polypropylene plate (Greiner Bio One 781280). Reactions contained 0.75 nM ATM, 25 nM full length myc tagged p53 (Eurofins 23-034), 10 μM UltraPure ATP (Promega V915B) and serial dilutions of inhibitors (0.1% DMSO final) in 25 mM HEPES, pH 7.5. 5 mM MgCl2, 2.5 mM MnCl2, 0.006% Brij-35, 0.5% glycerol, 0.1 mg/ml BSA, 0.5 mM DTT and were allowed to proceed for 30 min at 20° C. 70 mM EDTA final terminated the kinase reactions. An aliquot of the terminated reaction (25 μl) was transferred to a 384-well, high binding microplate (Greiner Bio One 781061), precoated with anti-myc capture antibody overnight (Millipore 05-724) diluted in 1:1000 in PBS, then blocked with Odyssey blocking buffer (LI-COR Biosciences 92740000) for 60 min at 20° C. The terminated reaction was allowed to capture for 2 h at 20° C. Phosphorylation was measured using an antibody specific to p53 S15 phosphorylation (1:5000 Abcam ab38497), anti-rabbit HRP (1:1000 Cell Signalling Technology, 7074) and TMB (ab171522). Antibodies were diluted in Odyssey blocking buffer and incubated for 60 min at 20° C. Three washes with PBS containing 0.05% (v/v) Tween 20 (PBS-T) were performed between each incubation. The TMB reaction was stopped with an equal volume of 0.2 M sulfuric acid and absorbance read at 450 nm on the Perkin Elmer Envision within 30 min of terminating the reaction. The percentage of inhibition was calculated for each concentration of compound using 0.1% DMSO control wells as 0% inhibition and 1 μM KU60019 as 100% inhibition.
Measurement: IC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 339.44, ALogP 2.42, HBA 4, HBD 1, PSA 48.57, QED 0.93
Compound (SMILES): Cc1cc(-c2cnn(C)c2C)ccc1-c1nnc(N(C)Cc2ccc3nccn3c2)o1
InChIKey: SERBYZUNBVTZJZ-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 413.49, ALogP 4.04, HBA 8, HBD 0, PSA 77.28, QED 0.43
Compound (SMILES): O=C(CCCCCCC(=O)NCCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: YSCBBEKAPHDDAN-ZZSDGBHCSA-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 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 1203.62
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4nnc([C@H]5[C@@H]6COC[C@@H]65)n4c3c2)c1
InChIKey: YZGKSARXIQYKAW-UOIKSKOESA-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 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 379.37, ALogP 3.64, HBA 6, HBD 0, PSA 65.2, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Oc2cc(O)ncn2)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: SALXPUHKMSBHEK-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 390.32, ALogP 4.64, HBA 5, HBD 3, PSA 96.37, QED 0.6
Compound (SMILES): CCN(c1cccc(C)c1)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: ILVWNEBCPRKJEI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in human HEK293T cells assessed as inhibition of 17beta-estradiol-induced transcriptional activities by measuring ERE driven reporter gene expression measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 632.78, ALogP 6.37, HBA 6, HBD 3, PSA 133.24, QED 0.18
Compound (SMILES): Cc1ccc2oc(=O)c(S(N)(=O)=O)cc2c1
InChIKey: SWOIVLZSYSDKKC-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 = 77.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 239.25, ALogP 0.75, HBA 4, HBD 1, PSA 90.37, QED 0.74
Compound (SMILES): COc1cc(CN2CCOCC2)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: BFLDMZUQHIXFAK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to histamine H3 receptor (unknown origin)
Measurement: Ki = 147.2 nM (pChEMBL 6.829999923706055)
Descriptors: MW 483.58, ALogP 4.46, HBA 7, HBD 0, PSA 60.2, QED 0.42