lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccc(CN3CCCC(C(=O)O)C3)cc1c2=O
InChIKey: SPABJWKOIWCDAS-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO expressed in Escherichia coli BL21 using L-Trp as substrate incubated for 30 mins by enzymatic assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 407.4, ALogP 2.37, HBA 6, HBD 1, PSA 92.5, QED 0.56
Compound (SMILES): O=C(Nc1nc2cccc(C3=CCN(C(=O)C4(C(F)(F)F)CC4)CC3)n2n1)C1CC1
InChIKey: LKFRLRZKCXCSBM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) in presence of ATP at Km concentration by caliper assay
Measurement: IC50 = 5649 nM (pChEMBL 5.25)
Descriptors: MW 419.41, ALogP 3.04, HBA 5, HBD 1, PSA 79.6, QED 0.83
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4ccnnc4)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: ASQAOBCEFQHITK-RXVVDRJESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 499.6, ALogP 0.36, HBA 7, HBD 3, PSA 140.39, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccco2)C(=O)CN(CCC(=O)O)CCc2ccccc2)cc1
InChIKey: VOLPYGCWCBVKEI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 335.5 nM (pChEMBL 6.46999979019165)
Descriptors: MW 513.62, ALogP 2.52, HBA 6, HBD 2, PSA 134.15, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)NCC#Cc1ccc(NC(=O)C(=O)O)cc1
InChIKey: SHWNWKZTLWXAOG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 318.33, ALogP 1.59, HBA 4, HBD 3, PSA 104.73, QED 0.57
Compound (SMILES): [O-][S+](CCN1CCN(C[C@H](O)Cc2ccccc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: MACFTPBZAOCTFN-SDTLAYBJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in guinea pig cortex membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 498.64, ALogP 4.02, HBA 4, HBD 1, PSA 49.77, QED 0.43
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1=NOC2(CCN(C)CC2)C1)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: APKQXDMBJZPYQM-VWLOTQADSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 560.7, ALogP 4.96, HBA 8, HBD 2, PSA 121.8, QED 0.3
Compound (SMILES): COc1cc2c3c(c1OCC1CC1)-c1cc(NC(C)=O)ccc1CC3N(C)CC2
InChIKey: FIYKGARMISXQRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expresssed in stable HEK cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 392.5, ALogP 4.19, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): O=C(/C=C/c1nc2cc(F)c(F)cc2[nH]1)c1c(-c2ccc(F)cc2)c2cc(Cl)ccc2[nH]c1=O
InChIKey: YETAWRPZGSRKAX-BQYQJAHWSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of PKBgamma (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 479.85, ALogP 6.04, HBA 3, HBD 2, PSA 78.61, QED 0.24
Compound (SMILES): C#CCOc1c(OC)cc2c3c1-c1cc(NC(C)=O)ccc1CC3N(C)CC2
InChIKey: SBQXZROAPGSYPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 1272 nM (pChEMBL 5.900000095367432)
Descriptors: MW 376.46, ALogP 3.42, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): COc1ccc(C(=O)CSc2nccc(Nc3ccc(S(=O)(=O)Nc4ncc(C)cn4)cc3)n2)cc1
InChIKey: BPXSDCWXGIANCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 522.61, ALogP 4.1, HBA 10, HBD 2, PSA 136.06, QED 0.18
Compound (SMILES): CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3cccc(O)c3)cc2)CC1
InChIKey: MVDJTCFLEZIJEJ-QVIHXGFCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by TR-FRET assay
Measurement: IC50 = 1943 nM (pChEMBL 5.710000038146973)
Descriptors: MW 456.63, ALogP 5.65, HBA 4, HBD 2, PSA 46.94, QED 0.43
Compound (SMILES): CS(=O)(=O)c1cc(-c2cccnc2)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: VIHMOJVYFRPWEY-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls:0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix:Volume Reagent 1 x plate 2 x plate Final ConcnAssay Buffer  2 ml    3 ml 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM20 mM Amplex Red 10 μl   15 μl 100 μM1000 U/ml HRP 10 μl   15 μl   35 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader:Excitation wavelength: 545 nmEmission wavelength: 585 nmHRP Counter Assay Protocol
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 408.53, ALogP 2.51, HBA 7, HBD 1, PSA 107.19, QED 0.69
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1
InChIKey: VGRNFHJXEIFRTK-OUKQBFOZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 5.17 nM (pChEMBL 8.289999961853027)
Descriptors: MW 390.53, ALogP 3.85, HBA 3, HBD 4, PSA 68.95, QED 0.24
Compound (SMILES): Cn1cc(-c2cc(S(=O)(=O)c3ccc(CN)s3)ccc2S(C)(=O)=O)cn1
InChIKey: XBZQYPKZYYYZFH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Monoamine oxidase A (MAO-A) Selectivity Assay: MAO-Glo Assay Kit: Promega, Cat No. V1402, MAO-A Enzyme: Promega, Cat No. V1452.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.53, ALogP 1.84, HBA 8, HBD 1, PSA 112.12, QED 0.69
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCN(Cc4ccccc4)CC3)cc2oc1=O
InChIKey: MWFBGTXYOJLQIW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's spectrophotometric assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 377.48, ALogP 4.7, HBA 4, HBD 0, PSA 42.68, QED 0.6
Compound (SMILES): OCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCN(C3CCC3)CC2)cc1)c1ccccc1
InChIKey: YLKRJAAONQIOQR-NVQSTNCTSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Binding Assay: In an ERR alpha binding assay, GST-bound ERR alpha LBD was used, and all experiments other than that was the same as the ERR gamma binding assay.In an ERR beta binding assay, GST-bound ERR alpha LBD was used so that a final concentration was 10 nM and a fluorescein-conjugated coactivator PGC1a was 250 nM, and all experiments other than that was the same as the ERR gamma binding assay.In an ER alpha binding assay, a GST-bound ER alpha ligand-binding domain (LBD) was added to a 384 well plate to which the arylethene derivative of the present invention was added to a final concentration of 7.3 nM. Then, a fluorescein-conjugated coactivator PGC1a and a Tb-a-GST antibody were added to 250 nM and 5 nM, respectively, and beta-estradiol as an agonist was added to a final concentration of 4 nM. All subsequent experiments was the same as the ERR gamma binding assay.
Measurement: IC50 = 2002 nM (pChEMBL 5.699999809265137)
Descriptors: MW 468.64, ALogP 5.8, HBA 4, HBD 2, PSA 46.94, QED 0.41
Compound (SMILES): Cc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(N3CCN(C(C)C)CC3)cc2)cc1
InChIKey: NXHXHKXWVITXTN-KTMFPKCZSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding Assay: ERRγ: The arylethene derivative of the present invention was sequentially added to a 384 well plate from a concentration of 10 μM to a final concentration of two-fold dilution. Then, a GST-bound ERR gamma ligand-binding domain (LBD) was added to a final concentration of 5 nM, and a fluorescein-conjugated coactivator PGC1a and a Tb-a-GST antibody were added to 500 nM and 5 nM, respectively. After all reagents were added, a reaction was carried out with gentle shaking at 20° C. for 1 hour, and after the reaction, a binding activity was measured by a TR-FRET method. That is, excitation at 340 nm was performed, each emission value at 495 nm and 520 nm was measured, the result assay was a value measured at 490 nm/a value measured at 520 nm, and an analysis program was Prism 6.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 454.66, ALogP 6.26, HBA 3, HBD 1, PSA 26.71, QED 0.41
Compound (SMILES): CC1=C(C#N)C(c2ccc3c(c2)c(NC(=O)c2ccccc2C)nn3C)C(C#N)=C(C)N1
InChIKey: YJJMPAOJOSVSDB-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Biochemical PRKAA1 assay with  2 mM ATP (Bayer in house)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.49, ALogP 4.42, HBA 6, HBD 2, PSA 106.53, QED 0.65
Compound (SMILES): Cc1noc([C@H]2C[C@@H](c3ccc(C(F)(F)F)cc3)CN(C(=O)N3CCS(=O)(=O)C3)C2)n1
InChIKey: BCJOKAFRZRDMFV-CABCVRRESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Affinity On-target Cellular interaction (Functional cellular assay in HEK cells expressing F2R) EUB0000333a F2R
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.46, ALogP 2.78, HBA 6, HBD 0, PSA 96.61, QED 0.69
Compound (SMILES): O=C(N1CCS(=O)(=O)CC1)N1C[C@H](c2ccc(OC(F)(F)F)cc2)C[C@H](c2nc(C3CC3)no2)C1
InChIKey: RNQODBQYMXYMCT-SJORKVTESA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 1203.22 nM (pChEMBL 5.920000076293945)
Descriptors: MW 514.53, ALogP 3.27, HBA 7, HBD 0, PSA 105.84, QED 0.62
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)Nc1cc2cc(Br)ccc2o1
InChIKey: AXRGZLPZOZQIEI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 375.18, ALogP 4.54, HBA 3, HBD 3, PSA 91.57, QED 0.63
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(Cl)c1-c1ccc2c(c1)CCO2
InChIKey: LOEBSRSQBHSNFT-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of FABP4 (unknown origin)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 365.82, ALogP 5.38, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): COc1ccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)cc1
InChIKey: DFOFHBOEGSDWAM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulator activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr in presence of EC20 glutamate by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 396.92, ALogP 4.73, HBA 5, HBD 0, PSA 42.66, QED 0.62
Compound (SMILES): CCOc1cc(Cl)c(C(=O)NC(=O)Nc2nc3ccc(CN4CCN(C)CC4)cc3s2)cc1N1CCOCC1
InChIKey: NNVMPPRFBOTMMO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human HCA1 expressed in CHO cells with dhfr-/- assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF assay
Measurement: EC50 ~ 70 nM (pChEMBL 7.15500020980835)
Descriptors: MW 573.12, ALogP 3.89, HBA 9, HBD 2, PSA 99.27, QED 0.44
Compound (SMILES): CC1CN2CCNCc3cccc1c32
InChIKey: ZTIQJDFNBLWERZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-1,4-Iodanyl-2,5-dimethoxyphenyl)propan-2amine from 5HT2B receptor (unknown origin)
Measurement: Ki = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 188.27, ALogP 1.71, HBA 2, HBD 1, PSA 15.27, QED 0.67
Compound (SMILES): COC(=O)c1cccc2[nH]c(-c3ccncc3)nc12
InChIKey: BTPZLOKNVHOSKD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Displacement of tracer from PKN1 (unknown origin) by TR-FRET assay
Measurement: Ki = 19050 nM (pChEMBL 4.71999979019165)
Descriptors: MW 253.26, ALogP 2.41, HBA 4, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC(F)(F)F)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: BLLDUBJDTNVBCR-RSXGOPAZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 1107 nM (pChEMBL 5.960000038146973)
Descriptors: MW 599.7, ALogP 6.38, HBA 6, HBD 2, PSA 100.21, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3Cl)CC2)cc1
InChIKey: ZWAGEDFCAJXKDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 407.88, ALogP 1.59, HBA 4, HBD 1, PSA 100.78, QED 0.83
Compound (SMILES): O=C(CCc1ccccc1)Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: KEOJEKMHIKXMRH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 catalytic domain (Tyr104 to Asn274 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.41, ALogP 4.8, HBA 2, HBD 2, PSA 57.78, QED 0.55
Compound (SMILES): N[C@@H](CCCCCC(=O)c1ccon1)c1cnn(-c2ccc(F)cc2)c1
InChIKey: HPNRVPHONJCSQC-KRWDZBQOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 356.4, ALogP 3.83, HBA 6, HBD 1, PSA 86.94, QED 0.46
Compound (SMILES): CC1CN2CCNCc3cc(Cl)c(Cl)c1c32
InChIKey: HRVADJILYKWTOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-1,4-Iodanyl-2,5-dimethoxyphenyl)propan-2amine from 5HT2B receptor (unknown origin)
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 257.16, ALogP 3.02, HBA 2, HBD 1, PSA 15.27, QED 0.77
Compound (SMILES): O=C1CC2(CCN(C(=O)CN3CCN(CCSc4nc5ccccc5c(=O)[nH]4)CC3)CC2)Oc2ccccc21
InChIKey: HKKWGEHTJZYRCM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of full length human N-terminal GST-tagged TNKS2 ADP-ART catalytic domain (1001 to 1327 residues) using histone H2A as substrate incubated for 20 mins followed by [32P[-NAD+ addition and further incubated for 1 hr by liquid scintillation counter
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 547.68, ALogP 2.66, HBA 8, HBD 1, PSA 98.84, QED 0.37
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)s3)nc2CC2CCC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: PWNQDXFSXNJRRQ-NSHDSACASA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to recombinant human RORbeta transfected in human HEK293T cells incubated for 24 hrs by dual-glo luciferase reporter gene assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 657.59, ALogP 6.86, HBA 8, HBD 2, PSA 122.14, QED 0.24
Compound (SMILES): O=C(CCc1cccc(Cl)c1)C(=O)NCCc1ccccc1
InChIKey: ANPRDQHEFHNEPU-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KN8
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT5 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 315.8, ALogP 3.2, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: ZHWIHGQSWVBWRH-ZIIYYELXSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 3028 nM (pChEMBL 5.519999980926514)
Descriptors: MW 444.02, ALogP 4.05, HBA 4, HBD 0, PSA 43.86, QED 0.45
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3noc(CC(C)(C)C(=O)O)n3)nc2CC2CCC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: KIAHYBIZSGNTBR-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgammat in mouse whole blood assessed as reduction in IL-17a production
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 641.52, ALogP 6.39, HBA 8, HBD 2, PSA 135.28, QED 0.26
Compound (SMILES): Nc1nc(NCCc2ccc(S(N)(=O)=O)cc2)nc2sc(-c3ccco3)nc12
InChIKey: BSULCWRRWVTVRE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MEGA from human A3R expressed in CHO cells by competitive binding assay
Measurement: Ki = 1874 nM (pChEMBL 5.730000019073486)
Descriptors: MW 416.49, ALogP 2.23, HBA 9, HBD 3, PSA 150.02, QED 0.43
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)NC2CCC2)nn1CC(C)C
InChIKey: XSBQPPFACQVDKB-DEOSSOPVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHOK1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 538.73, ALogP 5.74, HBA 6, HBD 2, PSA 94.48, QED 0.34
Compound (SMILES): Cc1ccc2nc(-c3cccc(NC(=O)CCc4ccccc4)c3)[nH]c2c1
InChIKey: BCWAEMAJIICXQI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 catalytic domain (Tyr104 to Asn274 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.44, ALogP 5.11, HBA 2, HBD 2, PSA 57.78, QED 0.52
Compound (SMILES): O=C(CCc1ccccc1)[C@H](F)C(=O)NCc1ccccc1
InChIKey: IHQODKKJCIGLAI-KRWDZBQOSA-N
Target: Phospholipase A and acyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KN8
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT5 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.35, ALogP 2.84, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): Cc1c(NC(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)oc2ccccc12
InChIKey: IJICLGVXBRSSQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 367.36, ALogP 3.2, HBA 4, HBD 4, PSA 120.67, QED 0.55
Compound (SMILES): CC(=O)C(=O)NCCc1ccccc1
InChIKey: BNEWONFMXRTAEO-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KN8
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT5 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.23, ALogP 0.93, HBA 2, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCCN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: KSFZZBKQLOPCMF-PTJHPHGDSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 531.7, ALogP 5.45, HBA 6, HBD 2, PSA 100.21, QED 0.3
Compound (SMILES): Nc1nc(N2CCC(CNC(=O)CN3C(=O)c4ccccc4S3(=O)=O)CC2)nc2sc(-c3ccco3)nc12
InChIKey: WWXRDVLUIBXDOU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MEGA from human A3R expressed in CHO cells by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 553.63, ALogP 2.11, HBA 11, HBD 2, PSA 164.62, QED 0.36
Compound (SMILES): COC(=O)c1cc(C#Cc2ccc(NC(=O)C(=O)O)cc2)c(N(C)C)cc1O
InChIKey: LFCKZQCWXJBSRF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.37, ALogP 1.67, HBA 6, HBD 3, PSA 116.17, QED 0.42
Compound (SMILES): COc1nn(-c2cnccn2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIKey: FTPVMITWJIXRGQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using tolbutamide as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.42, ALogP 2.16, HBA 10, HBD 1, PSA 125.53, QED 0.52
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(COC(=O)c4ccc(Cl)c(S(N)(=O)=O)c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: VTXWGDGFGQTEFE-ZMSDIMECSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human CA5B pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 540.94, ALogP -0.38, HBA 12, HBD 3, PSA 201.49, QED 0.33
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F
InChIKey: CERACPGISLLMDW-YGRLFVJLSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q56A07
Assay: Inhibition of mouse NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 441.49, ALogP 3.07, HBA 8, HBD 1, PSA 99, QED 0.63
Compound (SMILES): O=C(O)C(=O)Nc1ccc(/C=C\c2ccc(C(F)(F)F)cc2)cc1
InChIKey: VDLNDIFFGWXVCP-UPHRSURJSA-N
Target: Triple specificity protein phosphatase PtpB (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6WXK4
Assay: Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl phosphate (pNPP) assay system in a Cary 100 UV-Vis spectrophotometer by monitoring the increase in absorbance of product formed, p-nitrophenol (pNP) at 405 nm. The reaction was started by the addition of mPTPB into a final volume of 200 μL master mix containing pH 7.0 3,3-Dimethyl glutarate buffer (50.0 mM, 1 mM EDTA, 0.15M NaCl), 3.0 mM pNPP. IC50 values for each compound were determined by varying the concentration of the inhibitor at fixed concentrations of the enzyme and by fitting the dose-response data into the four-parameter logistic curve (eq 1) model of GraphPad prism 7.02, as follows. A I /A 0 =IC 50/(IC 50+[I]).The inhibition assay for these PTPs were performed under the same conditions as mPTPB except using a different pNPP concentration corresponding to the Km of the FTP studied.
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 335.28, ALogP 3.9, HBA 2, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): CCCCc1nc(=O)cc(O)n1-c1c(C)cccc1OC
InChIKey: JHQRYPJEIHSZCU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin)
Measurement: EC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 288.35, ALogP 2.6, HBA 5, HBD 1, PSA 64.35, QED 0.92
Compound (SMILES): Cn1ncc(-c2nc(N[C@H]3CC[C@H](N)CC3)ncc2F)c1CC1CC1
InChIKey: YSPIHUWHLMNFOV-JOCQHMNTSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK13/Cyclin K (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 200 mins by ADP-Glo luminescence assay
Measurement: IC50 = 21.51 nM (pChEMBL 7.670000076293945)
Descriptors: MW 344.44, ALogP 2.65, HBA 6, HBD 2, PSA 81.65, QED 0.87
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(COC(=O)c4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: QUZPAHPBEBDURD-GVDBMIGSSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human CA5B pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 506.5, ALogP -1.04, HBA 12, HBD 3, PSA 201.49, QED 0.33
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(C(F)F)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: MFFLSLHWVKDGIM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human full length p110gamma using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 9421 nM (pChEMBL 5.03000020980835)
Descriptors: MW 489.44, ALogP 5.95, HBA 6, HBD 1, PSA 85.17, QED 0.31
Compound (SMILES): Nc1nc(-c2ccc(OCC(O)CN3CCCCC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: AWJQTLFPUKLVQL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cylase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.54, ALogP 2.35, HBA 9, HBD 2, PSA 110.91, QED 0.44
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)(S)NCCc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21.N
InChIKey: YGGCZIMZAPEAIL-MXIWAKDPSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS using pyrene labeled 7-methylguanosine triphosphate as substrate preincubated for 15 mins followed by enzyme addition by fluorescence assay
Measurement: Ki = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 535.52, ALogP -0.1, HBA 10, HBD 6, PSA 187.48, QED 0.1
Compound (SMILES): O=C(CSc1nccc(Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)n1)c1ccc(Cl)cc1
InChIKey: GAGFQORKDCBVQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 512.02, ALogP 5.04, HBA 8, HBD 2, PSA 113.94, QED 0.18
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](OC(=O)[C@@H]4CC4(F)F)CC3)c12
InChIKey: BIIGDQLBRHHTPY-NHCYSSNCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human STAT6-bla-RA1 cells assessed as reduction in IL4-induced STAT6-signalling pre-incubated for 1 hrs before human recombinant IL4 addition and further incubated for 4 hrs fluorescence based assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 351.35, ALogP 2.78, HBA 4, HBD 2, PSA 87.84, QED 0.83
Compound (SMILES): Cc1cc(C)c(-c2ncc[nH]2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: BEZRNHWRVKFZJX-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Binding affinity to mouse SMO
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 398.47, ALogP 4.92, HBA 4, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)CCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc4csc(=N)n4C)C(=O)N[C@@H](Cc4cn(Cc5ccccc5)c[n+]4C)C(=O)NC4CCN(C)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: NRGRXSJEBMTDCF-NTGUUYCISA-O
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pE13F from rat EGFP-tagged APJ receptor stably expressed in CHO cell membrane measured after 1 hr
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1390.87
Compound (SMILES): CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ncco2)c2ncc(-c3ccc(F)cc3)[nH]2)C1
InChIKey: DHDVNZCBVBNUML-IBGZPJMESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 453.52, ALogP 3.76, HBA 6, HBD 2, PSA 104.12, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccccc2)C(=O)CN(Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: RJNIHLLGRIOAEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 98.8 nM (pChEMBL 7)
Descriptors: MW 527.69, ALogP 4.61, HBA 4, HBD 1, PSA 83.71, QED 0.29
Compound (SMILES): COc1cc(C)c2[nH]ccc2c1CN1CC[C@H](OC)C[C@H]1c1ccc(C(=O)O)cc1
InChIKey: MNWOIQKVANULGE-RXVVDRJESA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Human Complement Factor B TR-FRET Assay: CVF-Bb complex prepared from purified cobra venom factor (1 uM), recombinant human complement factor B (expressed in drosophila cells and purified using standard methods) and human complement factor D (expressed in E. Coli, refolded and purified using standard methods). CVF-Bb complex at 3 nM concentration was incubated with test compound at various concentrations for 1 hour at room temperature in PBS pH 7.4 containing 10 mM MgCl2 and 0.05% (w/v) CHAPS. Human complement C3 substrate purified from plasma was added to a final concentration of 1 uM. After 1 hour incubation at room temperature, the enzyme reaction was stopped by addition of a cocktail of concentrated pan-protease inhibitors. The product of the reaction, C3a, was quantified by means of an enzyme-linked-immunosorbent assay. IC50 values were calculated from percentage of inhibition of CVF-Bb activity as a function of test compound concentration.
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 408.5, ALogP 4.54, HBA 4, HBD 2, PSA 74.79, QED 0.63
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(CNCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: BULBBWSMORELAY-HXUWFJFHSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full-length His-tagged CDK9/Cyclin T1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr in presence of Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 522.68, ALogP 4.56, HBA 8, HBD 3, PSA 112.39, QED 0.35
Compound (SMILES): CN(C)c1cc(O)c(C(=O)O)cc1C#Cc1cccc(NC(=O)C(=O)O)c1
InChIKey: GNKSSXOYTYJLKA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 368.35, ALogP 1.58, HBA 5, HBD 4, PSA 127.17, QED 0.48
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Nc3ncccn3)ccc21
InChIKey: LARCZEQUTRFGKA-GOSISDBHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Use-dependent inhibition of human Nav1.7 expressed in HEK293 cells at 25 pulse 10 Hz frequency at -120 mV holding potential by manual patch clamp assay
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 515.52, ALogP 4.61, HBA 7, HBD 1, PSA 99, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(N3CCN(C)CC3)c2)cc1Nc1nccc(-c2ccc(F)cc2)n1
InChIKey: PTVPYBZKLVYENB-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human N-terminal GST-tagged c-Kit (544 to end residues) expressed in baculovirus infected Sf21 insect cells using FAM-labelled P22 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 496.59, ALogP 5.34, HBA 6, HBD 2, PSA 73.39, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(F)cc3)n2)cc1
InChIKey: PHXUIYLXHHIVBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 418.48, ALogP 2.98, HBA 7, HBD 2, PSA 115.04, QED 0.34
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: ULJOCIJDOAGASK-IXPCYXQGSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 998.16, ALogP -2.37, HBA 12, HBD 19, PSA 456.56, QED 0.02
Compound (SMILES): C#CCOc1c(OC)cc2c3c1-c1cc(NS(C)(=O)=O)ccc1CC3N(C)CC2
InChIKey: ZMCMESSQBPCZFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7A receptor expresssed in stable HEK cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 412.51, ALogP 2.83, HBA 5, HBD 1, PSA 67.87, QED 0.77
Compound (SMILES): c1ccc(-c2nnc(N3CCN(c4ncccn4)CC3)cc2-c2ccncc2)cc1
InChIKey: OAXXZZBGZDNSGE-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human CK1delta
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 395.47, ALogP 3.32, HBA 7, HBD 0, PSA 70.93, QED 0.52
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](NC(=O)C4CCCC4)CC3)c12
InChIKey: NCLWUEGWKKBNEJ-MQMHXKEQSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged human TYK2 catalytic domain (871 to 1187 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 342.44, ALogP 2.89, HBA 3, HBD 3, PSA 90.64, QED 0.8
Compound (SMILES): Cc1ccc(-c2ncnc(Nc3ccc(CN)cc3)c2O)cc1
InChIKey: USEKMKHQLVIDJQ-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human activated factor XI using pyroGlu-Pro-Arg-pNA as substrate by fluorescence based assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 306.37, ALogP 3.36, HBA 5, HBD 3, PSA 84.06, QED 0.69
Compound (SMILES): CC(C)Oc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: NPRYKZQCTXZUKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of EGF-stimulated ERK5 autophosphorylation in human HeLa cells preincubated with compound for 1 hrs followed by EGF stimulation for 17 mins by SDS-PAGE analysis
Measurement: EC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 488.59, ALogP 4.33, HBA 8, HBD 2, PSA 94.06, QED 0.55
Compound (SMILES): CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O
InChIKey: LPATWVFSBNDSHR-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Jeko1 cells assessed as reduction in AKT phosphorylation at residue S473 measured after 2 hrs by sandwich ELISA
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 560.01, ALogP 3.44, HBA 8, HBD 2, PSA 132.28, QED 0.34
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)c(C#N)c(C3CCCCC3)c12
InChIKey: HKZRDUUGMWCFHZ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged human TYK2 catalytic domain (871 to 1187 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 256.31, ALogP 2.48, HBA 3, HBD 2, PSA 85.33, QED 0.82
Compound (SMILES): FC(F)(F)c1nn(-c2ccc(Cc3nc[nH]n3)cc2)cc1-c1ccc2cc[nH]c2c1
InChIKey: WRRDFCSBBDADJJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.39, ALogP 4.75, HBA 4, HBD 2, PSA 75.18, QED 0.45
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: NRKDEONHSXODFG-RXGVUZTQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in CHO-K1 cell membranes incubated for 3 hrs by top-count beta counting
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 2915.51
Compound (SMILES): Cc1ccccc1-c1cnc2c(c1)C[C@@]1(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: XZQBGMUKLLYUDN-QJMCPCMJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 5.53 nM (pChEMBL 8.260000228881836)
Descriptors: MW 584.76, ALogP 7.12, HBA 5, HBD 1, PSA 54.82, QED 0.22
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: ZZSAUFRSEPWFCG-DXLYGPJMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of[3H]-U69,593 from Wistar rat kappa opioid receptor incubated for 1.5 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 672.74, ALogP 0.9, HBA 8, HBD 9, PSA 260.69, QED 0.06
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](NC(=O)C4CC4)CC3)c12
InChIKey: NHAKKWRQOVNJQT-UMSPYCQHSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged human TYK2 catalytic domain (871 to 1187 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 314.39, ALogP 2.11, HBA 3, HBD 3, PSA 90.64, QED 0.81
Compound (SMILES): CCCCCC(C)(O)/C=C/c1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1
InChIKey: IRRGZUIOYWRHGI-JLHYYAGUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human EP3 receptor expressed in HEK293 cells by calcium-5 dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.38, ALogP 5.44, HBA 4, HBD 2, PSA 79.53, QED 0.47
Compound (SMILES): Cc1c(C(F)(F)F)oc2ncnc(SCC(=O)N3CC(=O)N(C)C3)c12
InChIKey: RBXPIXMLWSPGAV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.34, ALogP 1.9, HBA 6, HBD 0, PSA 79.54, QED 0.6
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CCN(S(=O)(=O)N4CCOCC4)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: GSRQTBSDTOMLIO-FPOVZHCZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 8.78 nM (pChEMBL 8.0600004196167)
Descriptors: MW 520.66, ALogP 0.15, HBA 6, HBD 3, PSA 127.08, QED 0.45
Compound (SMILES): CCCCc1cc(NC(=O)c2ccc(C)c(Nc3nccc(-c4ccccc4)n3)c2)cc(-n2cnc(C)c2)c1
InChIKey: WLUSXUZDBARSRE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human N-terminal GST-tagged c-Kit (544 to end residues) expressed in baculovirus infected Sf21 insect cells using FAM-labelled P22 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 516.65, ALogP 7.28, HBA 6, HBD 2, PSA 84.73, QED 0.21
Compound (SMILES): COc1ccc(C(=O)CSc2nccc(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)n2)cc1
InChIKey: DQBMQNOYKVMSQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 511.59, ALogP 4.3, HBA 10, HBD 2, PSA 136.31, QED 0.18
Compound (SMILES): CNC(=O)c1cc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nn2c1
InChIKey: KBKUHJQFQAKPRY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K p110gamma by HTRF assay
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 421.38, ALogP 1.59, HBA 8, HBD 2, PSA 110.67, QED 0.66
Compound (SMILES): CC1(C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O.O=C(O)C(F)(F)F
InChIKey: GZMWXQDVLLWRPN-VNMUXGFYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of latency-associated peptide/TGF-beta binding to recombinant human integrin alphaV (Phe31 to Val992 residues) beta6 (Gly22 to Asn707 residues) expressed in CHO cells by ELISA based solid phase binding assay
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 560.61, ALogP -2.55, HBA 7, HBD 9, PSA 244.7, QED 0.09
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2F)cc(OC)c1OC
InChIKey: NYYYLFUSXWJOML-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human ALK5 expressed in HEK293 cells transfected with CAGA-luciferase and Renilla luciferase reporter after 24 hrs by dual luciferase reporter assay
Measurement: IC50 = 2183 nM (pChEMBL 5.659999847412109)
Descriptors: MW 423.49, ALogP 3.99, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JNDGZJLJIXVGLF-RJKGWOMYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 570.73, ALogP 6.81, HBA 5, HBD 1, PSA 54.82, QED 0.24
Compound (SMILES): Cc1cnc(NS(=O)(=O)c2ccc(Nc3ccnc(SCC(=O)c4ccc(F)cc4)n3)cc2)nc1
InChIKey: YJCGQLIAXXQEBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 510.58, ALogP 4.23, HBA 9, HBD 2, PSA 126.83, QED 0.19
Compound (SMILES): Cc1cccc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)c1
InChIKey: MHDRQXQQWMEREP-QJMCPCMJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 584.76, ALogP 7.12, HBA 5, HBD 1, PSA 54.82, QED 0.22
Compound (SMILES): CCCCCCN(CCCCCC)CCC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1
InChIKey: CCACHCVWBHKPGI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 77.8 nM (pChEMBL 7.110000133514404)
Descriptors: MW 529.79, ALogP 5.76, HBA 4, HBD 1, PSA 83.71, QED 0.23
Compound (SMILES): N#CCCN(CCc1ccccc1)CC(=O)N(CC#N)CCc1ccc(S(N)(=O)=O)cc1
InChIKey: KECAIXMRWZWYDK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 453.57, ALogP 1.69, HBA 6, HBD 1, PSA 131.29, QED 0.49