lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OC[C@H](O)[C@@H](O)COc3cccc2c3)cc1OC
InChIKey: KMMZNLFAOHLXKG-MVTSDCAPSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 761.91, ALogP 6.18, HBA 11, HBD 2, PSA 142.45, QED 0.25
Compound (SMILES): O=C(CCCCCCCCCCC(=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: WRIKHSDOGYQBSJ-KIIKPOHQSA-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 1259.73
Compound (SMILES): COc1ccc(C(=O)C=CNc2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: CUVLPOCXZYLQBD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin)
Measurement: Ki = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 395.46, ALogP 5.36, HBA 5, HBD 1, PSA 56.15, QED 0.34
Compound (SMILES): N#Cc1cc(COc2ccc(C(F)(F)F)cc2Cl)cc(C(=O)O)c1
InChIKey: LVVXGZHNCFJNKF-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 = 10 nM (pChEMBL 8)
Descriptors: MW 355.7, ALogP 4.51, HBA 3, HBD 1, PSA 70.32, QED 0.88
Compound (SMILES): Cc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCN(c3ccccc3)CC2)n1
InChIKey: HCPUUCAURFCUCA-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 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 506.59, ALogP 1.92, HBA 10, HBD 1, PSA 132.36, QED 0.4
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(CC4CCNCC4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MFMGCNRBRYJVAT-OYDLWJJNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 482.72, ALogP 4.69, HBA 7, HBD 3, PSA 78.24, QED 0.51
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: TYHPXLGSETWUHC-KQQMQGIYSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 795.95, ALogP 3.21, HBA 6, HBD 9, PSA 237.18, QED 0.04
Compound (SMILES): CC(C)c1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: XMYROHLCJWMOSD-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 = 339.8 nM (pChEMBL 6.46999979019165)
Descriptors: MW 361.47, ALogP 2.19, HBA 4, HBD 3, PSA 101.29, QED 0.7
Compound (SMILES): CC(O)(c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c1)c1cccc(Br)n1
InChIKey: IZYVMHSGDZFGFW-CQCPRZHPSA-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 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 614.5, ALogP 0.92, HBA 12, HBD 5, PSA 197.85, QED 0.17
Compound (SMILES): CN(C)CCCn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: KSCYGLQJYYKMIV-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of IL2-induced STAT3 phosphorylation in human NK92 cells incubated for 30 mins followed by IL-15 stimulation and measured after 1 hr by alphascreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 644.67, ALogP 6.45, HBA 9, HBD 1, PSA 97.94, QED 0.11
Compound (SMILES): CCCCCCC(=O)N(O)C1CC(=O)C(c2ccc(Cl)cc2)C1=O
InChIKey: QYQJYIXAKHPKTG-UHFFFAOYSA-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 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 351.83, ALogP 3.52, HBA 4, HBD 1, PSA 74.68, QED 0.35
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(C#CCN2C[C@@H](C)O[C@@H](C)C2)c1
InChIKey: BHKDTJDECRFNNM-KDURUIRLSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 498.61, ALogP 2.55, HBA 8, HBD 1, PSA 102.88, QED 0.61
Compound (SMILES): Cl.Nc1c2c(nc3ccc(Br)cc13)CCCC2
InChIKey: MDJWPTPEQNDAHE-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 = 45890 nM (pChEMBL 4.340000152587891)
Descriptors: MW 277.17, ALogP 3.46, HBA 2, HBD 1, PSA 38.91, QED 0.8
Compound (SMILES): CCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)cc(C)n1
InChIKey: VGPGNWPIKCWAKB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at recombinant human S1P2 receptor in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hrs in absence of HSA by ELISA
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 449.44, ALogP 3.63, HBA 7, HBD 2, PSA 106.85, QED 0.6
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCCC(=O)COc3cccc2c3)cc1OC
InChIKey: CQYMGEZWICPCQG-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 743.89, ALogP 7.41, HBA 10, HBD 0, PSA 119.06, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3cc4ccccc4s3)CC2)cc1
InChIKey: ARJDDVIWZWJQDI-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 = 97.9 nM (pChEMBL 7.010000228881836)
Descriptors: MW 429.52, ALogP 2.15, HBA 5, HBD 1, PSA 100.78, QED 0.69
Compound (SMILES): FC(F)(F)Oc1cccc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: LVDVUOBGQYBTCL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PI(4,5)P2 as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.39, ALogP 4.74, HBA 6, HBD 0, PSA 61.54, QED 0.48
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1ccc(F)c(c1)C(=O)NCc1ccc(s1)-c1ncnc3c(C)c-2sc13
InChIKey: WHJIHZSXTQRCNX-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha by HTRF assay
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 567.65, ALogP 4.98, HBA 9, HBD 2, PSA 123.17, QED 0.29
Compound (SMILES): O=C1CCCc2c1cnn2-c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: VNIRWICCNVEOGN-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 401.88, ALogP 3.85, HBA 5, HBD 1, PSA 81.06, QED 0.72
Compound (SMILES): COc1ccccc1-c1cc2cc(C(=O)O)c(=O)oc2c2cc(C(=O)O)c(=O)oc12
InChIKey: CMQPAVILLUFNAX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as reduction in dynamic mass redistribution response in presence of GPR35 antagonist ML-145 by DMR assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 408.32, ALogP 2.97, HBA 7, HBD 2, PSA 144.25, QED 0.38
Compound (SMILES): CC(C)(C)C(=O)CNc1cccc(S(N)(=O)=O)c1
InChIKey: PHDGOHCUXHUAGX-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 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 270.35, ALogP 1.36, HBA 4, HBD 2, PSA 89.26, QED 0.86
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCNCC4)c3)ncc2C)s1
InChIKey: GZDFPDSMIHMTRU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of recombinant human full length CDK7/Cyclin H using peptide as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 395.54, ALogP 3.41, HBA 8, HBD 3, PSA 78, QED 0.61
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCCC5)cc4Cl)CC3)noc2c1
InChIKey: HBSZYLFXYCHZJR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to histamine H3 receptor (unknown origin)
Measurement: Ki = 125.3 nM (pChEMBL 6.900000095367432)
Descriptors: MW 472, ALogP 5.86, HBA 5, HBD 0, PSA 41.74, QED 0.38
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1cccc(-c2ccccc2)c1)C(=O)O
InChIKey: QGVNUYNSVZPTSH-LGAPAYSVSA-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1591.89
Compound (SMILES): O=C(O)c1ccc(N/N=C(/CS(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)cc1
InChIKey: JUGGQEDMUHVUJO-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.9, ALogP 4.33, HBA 5, HBD 2, PSA 95.83, QED 0.43
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCCOc3cccc2c3)cc1OC
InChIKey: GWXXZRRJFTVQCB-LSFNHRITSA-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 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 715.88, ALogP 7.84, HBA 9, HBD 0, PSA 101.99, QED 0.22
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4cc(F)c(Cl)c(F)c4)CC3)c2n1
InChIKey: GFQDXSUJWFUHQT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 446.93, ALogP 4.37, HBA 5, HBD 1, PSA 50.28, QED 0.55
Compound (SMILES): Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(Cc3ccc(F)cc3)c2=O)cc1
InChIKey: RWSPEIGAKLYTJY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPARdelta expressed in monkey CV1 cells assessed as receptor transactivation incubated for 45 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.6, ALogP 5.01, HBA 6, HBD 1, PSA 86.35, QED 0.3
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)C1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: LGDCOYCPANTWSM-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of N-terminal GST-tagged human HDAC7 (518 to end residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in 7-amino-4-methylcoumarin release measured every 5 mins by fluorescence based analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 416.4, ALogP 3.76, HBA 5, HBD 1, PSA 71.26, QED 0.69
Compound (SMILES): CN1CCN(c2nccc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)CC1
InChIKey: KTDJRDJKLJSFRX-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 = 90.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 430.49, ALogP 0.04, HBA 10, HBD 1, PSA 132.36, QED 0.58
Compound (SMILES): NCCn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: IUBUAUMVMHQORA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH by LC-MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 315.76, ALogP 2.74, HBA 6, HBD 1, PSA 78.85, QED 0.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CN)c1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: FIBXGIRQFZKTBU-BVAGGSTKSA-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 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 540.67, ALogP 5.52, HBA 6, HBD 4, PSA 130.94, QED 0.17
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C)cnc1-c1nnc(N(C)Cc2ccc3ncc(-c4ccc(CN(C)C)cn4)n3c2)o1
InChIKey: BFKCQNVNPUJABZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of FLAG-tagged Tyro3 (unknown origin) transfected in Cos-7 cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 562.68, ALogP 4.87, HBA 11, HBD 0, PSA 106.3, QED 0.26
Compound (SMILES): COc1ccc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)c(F)c1F
InChIKey: INLXRJLYIMPNFU-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): COc1ccccc1N1CCN(c2nc(C)cc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)CC1
InChIKey: DCGIAJAQAHNXRZ-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 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 536.62, ALogP 1.93, HBA 11, HBD 1, PSA 141.59, QED 0.35
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C)cnc1-c1nnc(N(C)Cc2ccc3ncc(-c4ccc(CN(C)C)cc4)n3c2)o1
InChIKey: CZIXXCVLEHVEBZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of FLAG-tagged Tyro3 (unknown origin) transfected in Cos-7 cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 561.69, ALogP 5.47, HBA 10, HBD 0, PSA 93.41, QED 0.24
Compound (SMILES): Fc1cc(-c2cncc(C(F)F)c2)cc2c1ncc1nnc(C3CCOCC3)n12
InChIKey: AULMMGPUTSYLNS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI-amide as substrate incubated for 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.38, ALogP 4.31, HBA 6, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(I)c(F)c4)CC3)c2n1
InChIKey: KLPNELPTKNRMMW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 520.39, ALogP 4.18, HBA 5, HBD 1, PSA 50.28, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cc(SC)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: XLHXAKNUXURIJF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin)
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 541.46, ALogP 7.21, HBA 7, HBD 2, PSA 85.37, QED 0.18
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@](C)(Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: JCOWJJBYVFZCKK-ACTIEUSLSA-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 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 1635.94
Compound (SMILES): COc1cc2ncnc(-c3c(-c4ccccc4)n(Cc4ccccc4Br)c4ccccc34)c2cc1OCCCN1CCOCC1
InChIKey: WSOJDUFWINGDJI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of recombinant human P-gp ATPase activity incubated for 60 mins by luminescence based Glo assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 663.62, ALogP 7.84, HBA 7, HBD 0, PSA 61.64, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: BUYGAWGKHIMJKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of full length human CA12 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 494.6 nM (pChEMBL 6.309999942779541)
Descriptors: MW 363.39, ALogP 0.53, HBA 5, HBD 1, PSA 113.92, QED 0.85
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)CN(C=O)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: ZDHFRWUXYBOYAJ-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 525.43, ALogP 2.56, HBA 5, HBD 3, PSA 115.81, QED 0.4
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: ZFJFDRSQWHNSSJ-NZKHRDNMSA-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: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 871.78, ALogP 2.66, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): COc1ccc(-c2n[nH]cc2N2CCNCC2)cc1
InChIKey: LOGYUXUBXWIFBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 258.32, ALogP 1.49, HBA 4, HBD 2, PSA 53.18, QED 0.88
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCN(C)CC4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: UGODXHKPBLIJKJ-OYDLWJJNSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Activity Assay: Activity Against Mer Tyrosine Kinase.
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 510.73, ALogP 4.56, HBA 7, HBD 2, PSA 86.52, QED 0.57
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)(C2CC2)N1
InChIKey: SZEOXTMGYZKQHV-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 in absence of serum by biochemical assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 390.87, ALogP 1.76, HBA 4, HBD 2, PSA 81.75, QED 0.75
Compound (SMILES): Fc1ccc(C2(Cn3cncn3)COC(c3ccc(-c4cccc(F)c4)cc3)=N2)cc1
InChIKey: GRRCEUHIAGYRDK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome incubated for 10 mins in the presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 416.43, ALogP 4.6, HBA 5, HBD 0, PSA 52.3, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCNC(=N)N)NCCN1CCN(C(=O)CCC2CCN(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
InChIKey: JQJQAWUAAMNTIT-DCZAANBCSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from human muscarinic M5 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 888.09, ALogP -0.22, HBA 12, HBD 9, PSA 280.52, QED 0.06
Compound (SMILES): Cn1cc(-n2cnc3c(NCc4nc5cc(Cl)c(Cl)cc5[nH]4)nc(N4CCOCC4)nc32)cn1
InChIKey: FSELUFUYNUNZKD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Inhibition of CDK13 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 499.37, ALogP 3.18, HBA 10, HBD 2, PSA 114.6, QED 0.38
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CN(C)Cc5ccccc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: BFBROVVYIPVQJI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in human HEK293/R2 cells assessed as reversal of mitoxantrone resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 674.75, ALogP 6.14, HBA 11, HBD 0, PSA 118.15, QED 0.09
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCCCc4cn(Cc5ccccc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: BECCUKCZBHNIBT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in human HEK293/R2 cells assessed as reversal of mitoxantrone resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 615.69, ALogP 6.87, HBA 9, HBD 0, PSA 105.68, QED 0.1
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4ccc(Cl)c(N)c4)c4c(N)ncnc43)C2)CC1
InChIKey: YFVCYTODGMGPAD-IYBDPMFKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in CHO cell after 90 mins by microbeta liquid scintillation counting method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 439.95, ALogP 2.78, HBA 7, HBD 2, PSA 106.3, QED 0.61
Compound (SMILES): CCOC(=O)c1cnc2c(NC(=O)c3ccc(S(N)(=O)=O)cc3)cnn2c1C
InChIKey: DINHQMAZFSERAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 403.42, ALogP 1.11, HBA 8, HBD 2, PSA 145.75, QED 0.61
Compound (SMILES): CCc1cc(Nc2nc(NCc3ccc(Cl)cc3OC)nc3cccc(OC)c23)n[nH]1
InChIKey: ACLLLJSNOCYQOJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human CHK2 (5 to end residues) using KKKVSRSGLYRSPSMPENLNRPR as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 438.92, ALogP 4.94, HBA 7, HBD 3, PSA 96.98, QED 0.36
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: OMSYWTFGLFSMBY-IEZKXTBUSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) using R-AMC as substrate
Measurement: IC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 513.58, ALogP 4.13, HBA 4, HBD 5, PSA 145.51, QED 0.22
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cc(C)nc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MSWOWUREQODTRO-LQGLAIQGSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal GST-tagged AXL (464 to 885 residues) (unknown origin) cytoplasmic domain expressed in Sf21 cells
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 518.71, ALogP 5.54, HBA 7, HBD 2, PSA 96.17, QED 0.43
Compound (SMILES): CCOc1nc(C#N)cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)c1C
InChIKey: CHANXQOERSRNGA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at recombinant human S1P2 receptor in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hrs in presence of 2% HSA by ELISA
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 474.45, ALogP 3.5, HBA 8, HBD 2, PSA 130.64, QED 0.56
Compound (SMILES): CC(=O)N1Cc2cc(S(=O)(=O)CC3CC3)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: KEKPYTHQPDLLDE-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 564.5, ALogP 4.22, HBA 5, HBD 2, PSA 103.78, QED 0.51
Compound (SMILES): O=C(O)CCn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: ITQMAQLTSWAIKM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 344.76, ALogP 3.26, HBA 6, HBD 1, PSA 90.13, QED 0.74
Compound (SMILES): COc1c(OCc2ccc(F)cc2)cc2oc3cc4c(c(OC/C=C/C(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: OVSHRJGAYOZGQR-VOTSOKGWSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (679-1087) (unknown origin) expressed in Escherichia coli BL21 assessed as using [3H]-cAMP as substrate measured for 15 mins by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 600.64, ALogP 7.39, HBA 7, HBD 1, PSA 104.43, QED 0.11
Compound (SMILES): C#CCN1C(=O)/C(=C2\Nc3ccccc3\C2=N/OCCCC(=O)NO)c2ccccc21
InChIKey: KHLNXOSMRTVVRE-KZUJFRSNSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombiant human HDAC6 using fluorogenic HDAC substrate 3 measured after 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 1866.3 nM (pChEMBL 5.730000019073486)
Descriptors: MW 416.44, ALogP 2.51, HBA 6, HBD 3, PSA 103.26, QED 0.22
Compound (SMILES): Clc1cccc(-c2n[nH]cc2N2CCCNCC2)c1
InChIKey: QYUZYZBBJGTSFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 276.77, ALogP 2.53, HBA 3, HBD 2, PSA 43.95, QED 0.89
Compound (SMILES): CSc1nccc(-c2c(-c3ccc(F)cc3)nc3c(N)nccn23)n1
InChIKey: VZXFJJIXYUECLL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 expressed in bacteria using GRSRSRSRSRSR as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 352.4, ALogP 3.3, HBA 7, HBD 1, PSA 81.99, QED 0.45
Compound (SMILES): CC(C)C(CC1(C)NC(=O)NC1=O)C(=O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1
InChIKey: MNKVQIVVYRSCJP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In Vitro Assay: MMP2: Protocol 2: The basis for the assay is the cleavage of the substrate 390 MMP FRET substrate I (Anaspec, Catalog n#: AS-27076) by human MMP2 (R&D 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 (45 mM Tris pH 7.5, 9 mM CaCl2, 135 mM NaCl, 0.045% Brij35) containing MMP2 (0.03 ng/L) (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 390 MMP FRET substrate I (10 μL, 2.5 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 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 441.36, ALogP 2.9, HBA 4, HBD 2, PSA 81.75, QED 0.69
Compound (SMILES): NC(c1cccc(Cl)c1)c1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)sc1Cl
InChIKey: SCTCXMGITXVTFZ-LHYGDETCSA-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 after 8 hrs by immunofluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 572.5, ALogP 2.9, HBA 10, HBD 4, PSA 170.52, QED 0.28
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)N2CCC[C@@H](OC)C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: YILOYOGEUIDELY-WBKCPQTRSA-N
Target: Proteasome subunit beta type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P28070
Assay: Inhibition of human trypsin-like activity of 20s proteasome beta 2c subunit using SUC-KQL-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 1603.5 nM (pChEMBL 5.789999961853027)
Descriptors: MW 594.71, ALogP 2.02, HBA 7, HBD 3, PSA 138.6, QED 0.3
Compound (SMILES): Cc1cccc(F)c1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIKey: AURDXVZCKOOXRQ-YPMHNXCESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: c-abl Kinase Assay: ADP-Glo assay kit was purchased from Promega. Magnesium chloride (MgCl2), bovine serum albumin (BSA), ethylene glycol-bis(β-aminoethyl ether)-N,N′,N′-tetraacetic acid (EGTA), tween-20, 1,4-dithiothreitol (DTT) and dimethyl sulfoxide (DMSO) were purchased from Sigma-Aldrich. HEPES buffer was purchased from Gibco. ABL1 kinase and Abltide were purchased from Signalchem.c-abl kinase activity was measured by Promega's ADP-Glo Assay. In this assay, His-tagged recombinant human ABL1 (0.25 ng/μl) is incubated with 5 μL of compounds (0.5% DMSO), 5 μL of Abltide (0.01 μg/μl) and 5 μL of ATP (25 μM) in buffer (50 mM HEPES, 7.5; 10 mM MgCl2; 1 mM EGTA; 0.05% BSA; 0.01% Tween-20; 2 mM DTT). The assay was started by incubating the reaction mixture in a 96-well plate at 30° C. for 30-min. After the incubation, 25 μL ADP-Glo reagent was added and the reaction was incubated at room temperature for 40-min to stop the reaction and degrade residual ATP. The ADP product was then converted to ATP by adding 50 μL per well of detection reagent. Luminescence was detected after 30-min room temperature incubation with the Molecular device I3X plate reader. The IC50 values were calculated from a series of percent inhibition values determined at a range of inhibitor concentration using software routines as implemented in the GraphPad Prism 7 software or SigmaPlot 13.0.
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 344.39, ALogP 4.71, HBA 3, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cncnc4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: ZAPJKVKBAKZIMU-NYVOZVTQSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Activity Assay: Activity Against Mer Tyrosine Kinase.
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 491.64, ALogP 4.32, HBA 8, HBD 2, PSA 109.06, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(Nc4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1
InChIKey: QYIDJRLVIHGDJX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to LDHA (unknown origin) by SPR analysis
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 585.71, ALogP 5.63, HBA 8, HBD 3, PSA 140.2, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)NC(=O)NCCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YILKWIHJBDBPGT-QKUYTOGTSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [3H]UR-MK299 from human neuropeptide Y Y2 receptor expressed in CHO cells measured after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 976.15, ALogP -3.38, HBA 13, HBD 19, PSA 472.95, QED 0.02
Compound (SMILES): O=C(O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)n1
InChIKey: VPEALDXYZUXRGR-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 50 uM of urobilin by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 331.68, ALogP 4.03, HBA 3, HBD 1, PSA 59.42, QED 0.92
Compound (SMILES): CSc1ccccc1C1CC1CNCCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: FXGOLDWNFWPLKN-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 GFP2-beta-arrestin2 assessed as beta-arrestin2 recruitment preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 7.43 nM (pChEMBL 8.130000114440918)
Descriptors: MW 408.57, ALogP 4.8, HBA 4, HBD 2, PSA 54.12, QED 0.37
Compound (SMILES): Cc1nn(C(C)C)c(C)c1-c1nc2c(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3nc(C(C)(C)C)no3)ccnc2[nH]1
InChIKey: XHKFYFCKCXKVPO-XMMPIXPASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 566.71, ALogP 6.56, HBA 8, HBD 2, PSA 127.41, QED 0.23
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc3ccccc23)C(=O)NC1=O
InChIKey: AFLQKPBFQDXTFP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Inhibition of biotinylated full-length STK10 expressed in Escherichia coli DH10Bac assessed as transfer of radiolabelled phosphate from ATP by OMNIA enzymatic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 344.37, ALogP 3.33, HBA 4, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): Cc1nn(C)c(C)c1-c1ccc(-c2nnc(N(C)Cc3ccc4nccn4c3)o2)c(C#N)c1
InChIKey: WEVMJKHQEUHONY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of FLAG-tagged AXL (unknown origin) transfected in Cos-7 cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 438.5, ALogP 3.91, HBA 9, HBD 0, PSA 101.07, QED 0.41
Compound (SMILES): Cc1cc(-c2c(C)nn(C(F)F)c2C)ccc1-c1nnc(N(C)Cc2ccc3nccn3c2)o1
InChIKey: BWGPQCFMXBFDLN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of FLAG-tagged AXL (unknown origin) transfected in Cos-7 cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.49, ALogP 5.2, HBA 8, HBD 0, PSA 77.28, QED 0.34
Compound (SMILES): Nc1ncc(-c2cc3ccccc3o2)c(N2CCC3(CCNC3=O)CC2)c1Cl
InChIKey: MTLHRGZTWNKSBV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 396.88, ALogP 3.84, HBA 5, HBD 2, PSA 84.39, QED 0.69
Compound (SMILES): CN1CCN(C(=O)c2ccc3cc(CCNc4ccnc5ccc(C#N)cc45)ccc3c2)CC1
InChIKey: AFUHWZUYZJGVKM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of human CDK8 by DiscoverX assay
Measurement: Kd = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 449.56, ALogP 4.3, HBA 5, HBD 1, PSA 72.26, QED 0.49
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)n2)[C@H](O)[C@@H]1O
InChIKey: AGIKMOLYLSSZIM-ZESCBINXSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) using Nedd-8 as substrate incubated for 60 mins in presence of ATP and PPi by pyrophosphate exchange assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 488.53, ALogP -0.31, HBA 11, HBD 4, PSA 182.55, QED 0.29
Compound (SMILES): CC#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c23)CC1
InChIKey: ZZQMSKHNPZIQCU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition and measured after 5 mins by LC/MS analysis
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 467.53, ALogP 3.95, HBA 5, HBD 2, PSA 105.72, QED 0.43
Compound (SMILES): CCOC(=O)c1cnc2c(NC(=O)N/C=C/c3ccc(S(N)(=O)=O)cc3)cnn2c1C
InChIKey: MSZWAYNOLMRKBD-CMDGGOBGSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 444.47, ALogP 1.65, HBA 8, HBD 3, PSA 157.78, QED 0.49
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C4CCNCC4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: HQVPUZZSOUVIPN-VJBMBRPKSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 468.69, ALogP 4.44, HBA 7, HBD 3, PSA 78.24, QED 0.56
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(C#N)c(-c4n[nH]c5ccccc45)n3)cc2)CC1
InChIKey: OTJZJRVZMBHHJE-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) using HYSPTSPSYSPTSPSYSPTSPSKKKK-O substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 438.5, ALogP 3.3, HBA 7, HBD 2, PSA 113.83, QED 0.5
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCCCCCn2ccc4cc(c(OC)cc4c2=O)-c2cnc1[nH]2)CC3
InChIKey: ZUOQPJWZUKPUSH-ZWXJPIIXSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 643.87, ALogP 6.94, HBA 7, HBD 2, PSA 109.32, QED 0.26
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NC1CCc2nc(N)sc2C1
InChIKey: KOIIIBWVKNCMBP-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human histamine receptor expressed in sf9 insect cell membranes co-exprssing GsalphaS incubated for 90 mins [35S]GTPgammaS binding based microbeta scintillation counting analysis
Measurement: EC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 344.44, ALogP 1.4, HBA 4, HBD 4, PSA 118.42, QED 0.5
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)ccnc3C)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: NEHHEDJQRHQOOW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of SIK3 (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 468.59, ALogP 2.36, HBA 10, HBD 3, PSA 119.4, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)C(Cn2ccnc2)NC(=O)c2ccc(-c3ccc(Cl)cc3)s2)cc1
InChIKey: LAZFHYZBADDQKO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver Microsome using midazolam as substrate preincubated for 10 mins followed by NADPH addition and further incubated for 10 mins as substrate by LC-MS/MS analysis
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 449.96, ALogP 5.25, HBA 5, HBD 1, PSA 63.99, QED 0.39
Compound (SMILES): COc1cc(Br)ccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: NYZXUVGUIAUXBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Inhibition of biotinylated full-length STK10 expressed in Escherichia coli DH10Bac assessed as transfer of radiolabelled phosphate from ATP by OMNIA enzymatic assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 398.22, ALogP 2.81, HBA 5, HBD 2, PSA 91.22, QED 0.77
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(Cc4cc(C)nc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: KDYGVGVZGXBONW-XZZVZQAVSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Activity Assay: Activity Against Mer Tyrosine Kinase.
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 504.72, ALogP 5.9, HBA 7, HBD 2, PSA 79.1, QED 0.4
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1OC(C(=O)NO)C(C)C
InChIKey: ZTYHIBVAHSWEEK-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of N-terminal GST-tagged/C-terminal His-tagged human HDAC4 (627 to 1084 residues) expressed in baculovirus expression system using Ac-peptide-AMC as substrate incubated for 1 hr by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.47, ALogP 3.62, HBA 7, HBD 2, PSA 96.81, QED 0.45