lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(=O)Cn2c(=O)oc3ccc(Cl)cc32)cc1OC
InChIKey: AAPDUULDKMVVIH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 50160 nM (pChEMBL 4.300000190734863)
Descriptors: MW 491.93, ALogP 4.64, HBA 7, HBD 0, PSA 86.27, QED 0.39
Compound (SMILES): COC(=O)Cn1cnc2cc(NC(=O)COCc3ccc(C(F)(F)F)cc3)c(Oc3cccc(N4CCOCC4)c3)cc2c1=O
InChIKey: NMRXGLAXNGJRIR-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at NOD2 in HEK-Blue hNOD2 cells assessed as inhibition of MDP-induced NFkappaB activation-mediated SEAP release preincubated for 3 hrs followed by MDP addition and measured after 20 hrs by spectrophotometric method
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 626.59, ALogP 4.37, HBA 10, HBD 1, PSA 121.22, QED 0.26
Compound (SMILES): Cc1nc(CCC(=O)NCCOc2ccc(OCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)cc2)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: FSFJUWLIBSALJI-FENRPDQVSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to EED (unknown origin) assessed as dissociation constant
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 1054.22
Compound (SMILES): CC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ccccc3Cl)ccc1N(S(C)(=O)=O)C2C
InChIKey: OIXSVAQDBCBHSP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of buserelin-induced response preincubated for 20 mins followed by buserelin addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 18144 nM (pChEMBL 4.739999771118164)
Descriptors: MW 490.03, ALogP 3.32, HBA 4, HBD 1, PSA 86.79, QED 0.71
Compound (SMILES): O=c1cc(OCCCCn2cc(COn3nnc4ccccc43)nn2)c2ccccc2o1
InChIKey: OUBKCPNHBIFUCZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 432.44, ALogP 2.62, HBA 10, HBD 0, PSA 110.09, QED 0.26
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CC[C@H](COc3ccccc3C(F)(F)F)C2)n1
InChIKey: YNIAPSNMAZHUHD-LBPRGKRZSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from MBP-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as reduction in untagged Eu-labelled TTR-RBP4 interaction measured after overnight incubation by HTRF assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 381.35, ALogP 3.41, HBA 5, HBD 1, PSA 75.55, QED 0.86
Compound (SMILES): COc1ccc(-c2nn3c(C)cc(C)nc3c2CC(=O)N(C)C)cc1
InChIKey: JNMQHLAZCDUBIB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]-PK11195 from wild type TSPO (unknown origin) expressed in human HEK293T cells assessed as inhibitory constant incubated for 90 mins by microbeta scintillation counting method
Measurement: Ki = 337.9 nM (pChEMBL 6.46999979019165)
Descriptors: MW 338.41, ALogP 2.65, HBA 5, HBD 0, PSA 59.73, QED 0.73
Compound (SMILES): COc1ccc(-c2cc(C(=O)NC3CCCCCC3)c(OCc3ccc(F)cc3)nc2C)cc1
InChIKey: KHBYMJQCFRCSSX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 462.57, ALogP 6.24, HBA 4, HBD 1, PSA 60.45, QED 0.42
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)N[C@@H](C)C(=O)N[C@H](Cc2c[nH]c3ccccc23)c2nnc(CCc3ccccc3)n2Cc2ccc(OC)cc2)cc1
InChIKey: GUDCIMUQXREERB-QNVYJMACSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 707.84, ALogP 6.12, HBA 8, HBD 3, PSA 146.95, QED 0.09
Compound (SMILES): COc1cc2nc3ccccc3c(Nc3ccc(C(=O)NO)cc3)c2c(OC)c1OC
InChIKey: RXYDUXPNMOBQTR-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal GST-tagged/C-terminal His-tagged HDAC4 (627 to 1084 residues) expressed in baculovirus expression system using Boc-Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 15730 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.44, ALogP 4.28, HBA 7, HBD 3, PSA 101.94, QED 0.24
Compound (SMILES): O=C(Nc1cccnc1)c1n[nH]c2ncc(-c3cccnc3)cc12
InChIKey: CDMSDNMTTKWFNB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 316.32, ALogP 2.67, HBA 5, HBD 2, PSA 96.45, QED 0.61
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OC)CCN(CCc1ccc(-n3cc(-c4ccc(C(=O)OC)c(NC(=O)c5ccc6ccccc6n5)c4)nn3)cc1)C2
InChIKey: YIWXHIKHFPNMCO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human KB-V1 cells using calcein-AM as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 1623 nM (pChEMBL 5.789999961853027)
Descriptors: MW 800.91, ALogP 6.19, HBA 13, HBD 1, PSA 148.39, QED 0.07
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)n3c(=O)c4ccccc4c(=O)n32)cc1
InChIKey: MOOLHLJVARXSJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 7.04 nM (pChEMBL 8.149999618530273)
Descriptors: MW 346.35, ALogP 1.43, HBA 7, HBD 1, PSA 103.04, QED 0.76
Compound (SMILES): C[C@H]1CN(CC[C@H]2CC[C@H](N3C(=O)CC4(CCCC4)CC3=O)CC2)CCc2ccc(Cl)cc21
InChIKey: DTQQYFXMBRLANH-HFMPRLQTSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAT from recombinant human 5-HT1A receptor expressed in human HEK293 cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 471.09, ALogP 5.96, HBA 3, HBD 0, PSA 40.62, QED 0.51
Compound (SMILES): Fc1ccc(CCCCN2CCN(c3cccnc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: RADSTKUIYGICJB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 313.42, ALogP 3.37, HBA 3, HBD 0, PSA 19.37, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: URPFLAPHXPOHAF-NLVDHLGFSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS2 stably expressed in human 1321N1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1587.84
Compound (SMILES): C=C(C)COc1ccc2occc2c1[C@H]1C[C@@H]1CN.Cl
InChIKey: OGHDGEGNAGESEA-YLAFAASESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 257.33, ALogP 3.45, HBA 3, HBD 1, PSA 48.39, QED 0.83
Compound (SMILES): N#Cc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)cnc2N)cc1
InChIKey: QTQGRBFWPPBCSH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 in human GripTite 293 MSR cells assessed as reduction in TRAF2 Ser/Thr phosphorylation incubated for 1.5 hrs by ELISA
Measurement: IC50 = 3391 nM (pChEMBL 5.46999979019165)
Descriptors: MW 315.33, ALogP 3.57, HBA 4, HBD 2, PSA 100, QED 0.77
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c(F)c1
InChIKey: BECZMWHGUIMQOD-LOFRFSAXSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin)
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 563.08, ALogP 6.28, HBA 6, HBD 3, PSA 95.17, QED 0.21
Compound (SMILES): CC(C)(O)CNC(=O)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: QYNFVEHOGUQHMA-NHCICSSKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3/CD28-stimulated human whole blood assessed as suppression of IL17 incubated for 1 hr before CD3/CD28 stimulation for 20 hrs by AlphaLISA method
Measurement: EC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 613.57, ALogP 5.64, HBA 4, HBD 2, PSA 83.47, QED 0.33
Compound (SMILES): O=C(CC1SCCNC1=O)Nc1ccc(F)cc1
InChIKey: GEQCMAFERVESDG-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to full length biotinylated 6His/Avi-tagged/Tev-fused human MEK1 expressed in Escherichia coli in absence of AMP-PNP by SPR assay
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 268.31, ALogP 1.39, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): O=C(NO)c1cccc(Nc2c3ccccc3nc3ccccc23)c1
InChIKey: IGGDIHCMNIOYJN-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal GST-tagged/C-terminal His-tagged HDAC4 (627 to 1084 residues) expressed in baculovirus expression system using Boc-Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 29380 nM (pChEMBL 4.53000020980835)
Descriptors: MW 329.36, ALogP 4.25, HBA 4, HBD 3, PSA 74.25, QED 0.3
Compound (SMILES): COCCOc1nc2c(c(OC)n1)CN(C(=O)c1cc(C(C)C)c(O)cc1O)CC2
InChIKey: BGHLZYVLWOMISK-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from N-terminal GRP94 (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 417.46, ALogP 2.24, HBA 8, HBD 2, PSA 114.24, QED 0.66
Compound (SMILES): CCC[C@](C)(O)[C@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4[C@]12CCN(C)[C@@H]3C5
InChIKey: CAHCBJPUTCKATP-AXAGGYKYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5'6-deltorphin II from DOR in Wistar rat brain membranes measured after 45 mins by scintillation counting method
Measurement: Ki = 2.44 nM (pChEMBL 8.609999656677246)
Descriptors: MW 411.54, ALogP 3.16, HBA 5, HBD 2, PSA 62.16, QED 0.75
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NCc3ccc(C(=O)NO)cc3)cc12
InChIKey: ZGISYTAPMAPSIK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) by fluorescence based assay
Measurement: IC50 = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 612.66, ALogP 5.36, HBA 7, HBD 5, PSA 145.68, QED 0.12
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1)c1ccc(Cl)cc1
InChIKey: YAAMZPLHMSTHPL-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 432.84, ALogP 4.27, HBA 6, HBD 1, PSA 115.61, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2c[nH]cn2)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)CSC2CC(=O)N(CCC(=O)NC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)CCCCNC(=O)CCN3C(=O)CC(SC[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O)C3=O)C2=O
InChIKey: DYZAYELCCUOCEY-BWGWSLMYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins in presence of 4.4% HSA
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 5914.9
Compound (SMILES): Cc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCC(C#N)CC2)n1
InChIKey: OJXFHKMYJJHWOR-HWKANZROSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant ATX expressed in HEK293 cells assessed as inhibition of choline release using LPC (18:1) as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured every 2 mins for 40 mins by resurofin-based fluorescence analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 404.4, ALogP 2.82, HBA 6, HBD 0, PSA 87.7, QED 0.73
Compound (SMILES): Cc1cc(NC2CCc3ccc(Br)cc3C2)n2nc(C(C)(F)F)nc2n1
InChIKey: WSMWEZWUWJDREU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using isoform-specific probe substrates in presence of NADPH-generating system by LC-MS analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 422.28, ALogP 4.28, HBA 5, HBD 1, PSA 55.11, QED 0.69
Compound (SMILES): COc1ccc(-c2cnc3c4cccnc4nn3c2)cc1
InChIKey: VAEYATBHMWAOOG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 276.3, ALogP 2.95, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): C[C@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2cccnc21)c1cccc(Cl)c1F
InChIKey: SOXWMGIJZSBBEW-SONRMIBWSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of CFD in 10% human serum assessed as reduction in alternate complement pathway-mediated hemolysis incubated for 1 hr
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 484.92, ALogP 2.19, HBA 6, HBD 2, PSA 123.21, QED 0.55
Compound (SMILES): COCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIKey: SUHUBWRSUIAZNT-JDOFTSHGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHO-K1 cells assessed as inhibition of [3H]-norepinephrine reuptake measured after 45 mins by Microscintillation counting analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 347.24, ALogP 2.03, HBA 4, HBD 2, PSA 59.59, QED 0.86
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)CCNC(=O)c3cccc(S(N)(=O)=O)c3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: BQYCUVSPDUOPHX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human A2A receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 572.61, ALogP 1.54, HBA 10, HBD 4, PSA 196.57, QED 0.21
Compound (SMILES): C[C@](O)(Cn1cc([N+](=O)[O-])cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: LDIGXZUZJMDBIM-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scintillation counting method
Measurement: Ki = 2225 nM (pChEMBL 5.650000095367432)
Descriptors: MW 383.29, ALogP 2.07, HBA 7, HBD 2, PSA 134.08, QED 0.6
Compound (SMILES): CC(C)C(C#Cc1cccc(C(=O)NCc2ccccc2C(F)(F)F)c1)N(O)C(N)=O
InChIKey: JNLZYDUCHJXWCG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) expressed in Escherichia coli BL21-(DE3) pre-incubated for 15 mins before AA substrate addition and measured after 10 mins by HPLC/UV assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 433.43, ALogP 3.78, HBA 3, HBD 3, PSA 95.66, QED 0.38
Compound (SMILES): NS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(C4CCCCCC4)c3n2)CC1
InChIKey: PFJVPPHRFDWODX-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by using a fluorescence based microfluidic mobility shift assay. CDK6/Cyclin D1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide 5-FAM-Dyrktide (5-FAM-RRRFRPASPLRGPPK) (SEQ ID NO:2). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Typical reaction solutions contained 2% DMSO (± inhibitor), 10 mM MgCl2, 1 mM DTT, 2 mM ATP, 0.005% Tween 20 (TW-20), 3 μM 5-FAM-Dyrktide, 3 nM (active sites) CDK6/Cyclin D1 in 40 mM HEPES buffer at pH 7.5.Inhibitor Ki determinations for non-phosphorylated CDK6/CyclinD1 (LJIC-2003A2/1865) were initiated with the addition of ATP (50 μL final reaction volume), following a twelve minute pre-incubation of enzyme and inhibitor at 22° C. in the reaction mix. The reaction was stopped after 35 minutes by the addition of 50 μL of 25 mM EDTA. Ki determinations were made from a plot of the fractional velocity as a function of inhibitor concentration fit to the Morrison equation with the enzyme concentration as a variable.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 420.54, ALogP 1.77, HBA 7, HBD 2, PSA 123.21, QED 0.73
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1Cc1ccc(F)cc1
InChIKey: IBDOGMBSQPMZKN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 435.34, ALogP 4.56, HBA 3, HBD 1, PSA 51.1, QED 0.72
Compound (SMILES): CN(C)C(=O)[C@@H]1CN(C2CCCCC2)CC[C@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1
InChIKey: WTQZMARGZPHBHA-UYAOXDASSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 460.53, ALogP 3.46, HBA 5, HBD 1, PSA 78.68, QED 0.74
Compound (SMILES): COc1cccc(NC(=O)CSc2nnc(-c3ccc(S(N)(=O)=O)cc3)o2)c1
InChIKey: ITPIUJSTAATYDD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 69.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 420.47, ALogP 2.12, HBA 8, HBD 2, PSA 137.41, QED 0.55
Compound (SMILES): CC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3cc(-c4ccc(C(=O)O)cc4)nc(N(C)C)c3)CC1)C2
InChIKey: NMUDXSTWPJFVCN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 using acetyl coA as substrate incubated for 1 hr by transcreener fluorescence polarization assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 515.61, ALogP 4.34, HBA 7, HBD 1, PSA 108.63, QED 0.54
Compound (SMILES): CC(C)Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NCc3ccc(C(=O)NO)cc3)cc12
InChIKey: OOGDOIHBGKKMQF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) by fluorescence based assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 532.6, ALogP 3.6, HBA 7, HBD 5, PSA 145.68, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: MHPFLUVTUFEMGN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 461.7 nM (pChEMBL 6.340000152587891)
Descriptors: MW 470.52, ALogP 2.18, HBA 5, HBD 2, PSA 95.74, QED 0.65
Compound (SMILES): COc1ccc(/C=C2/N=C(c3ccc(Cl)cc3)N(C(=O)Cc3nc4c(c(C)nn4-c4ccccc4)c(=O)[nH]3)NC2=O)cc1
InChIKey: GGKMDRBWPANQRX-LFVJCYFKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 865.7 nM (pChEMBL 6.059999942779541)
Descriptors: MW 594.03, ALogP 3.98, HBA 8, HBD 2, PSA 134.57, QED 0.29
Compound (SMILES): Cc1nccn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)nc12
InChIKey: MMVCBZXGUJZXBU-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 395.34, ALogP 1.98, HBA 7, HBD 1, PSA 90.52, QED 0.71
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC3(CCN(c4ccccc4C(F)(F)F)C3)C2)n1
InChIKey: IQTDYVLHVPFDHK-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Displacement of FITC-diclofenac from human plasma derived TTR measured after overnight incubation by fluorescence polarization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 406.41, ALogP 3.61, HBA 5, HBD 1, PSA 69.56, QED 0.84
Compound (SMILES): c1cncc(-c2cc3c(-c4cc5cccnc5[nH]4)n[nH]c3cn2)c1
InChIKey: NDWPEOZTOKJNQO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 312.34, ALogP 3.56, HBA 4, HBD 2, PSA 83.14, QED 0.52
Compound (SMILES): O=C(O)CSc1ncnc2cc(-c3ccc(N4CCOCC4)cc3)sc12
InChIKey: YVTPTPXZZPLFIC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to C-terminal nano-luciferase tagged STK17B (unknown origin) expressed in HEK293 cells incubated for 2 hrs by nano-BRET assay based cellular target engagement assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 387.49, ALogP 3.37, HBA 7, HBD 1, PSA 75.55, QED 0.53
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)cc12
InChIKey: OQSJECKEYLFTOJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 1 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 228.8 nM (pChEMBL 6.639999866485596)
Descriptors: MW 687.77, ALogP 7.07, HBA 7, HBD 5, PSA 151.47, QED 0.1
Compound (SMILES): C=CC(=O)NCCOCCNC(=O)CCN1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1
InChIKey: XGZORHKVFKUMAV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin)
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 770.4, ALogP 5.9, HBA 11, HBD 4, PSA 163.88, QED 0.08
Compound (SMILES): CO[C@@]12CC[C@H](N[C@@H](Cc3ccc(O)cc3)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: KEGUIZOWBNACNM-KTUZKFFASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin II from delta opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 2.18 nM (pChEMBL 8.65999984741211)
Descriptors: MW 480.56, ALogP 2.19, HBA 7, HBD 4, PSA 111.49, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)Nc1ccc2oc(=O)ccc2c1
InChIKey: MJJVZWVJDKKFDF-YCRREMRBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.3, ALogP 3.58, HBA 3, HBD 1, PSA 59.31, QED 0.59
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC(C)(C)CO)c(N)c3C(N)=O)ccc2c1
InChIKey: ACIRYYGVYGOFQP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by thallium flux assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 382.46, ALogP 2.8, HBA 6, HBD 3, PSA 116.39, QED 0.58
Compound (SMILES): CCCCOC(=O)C1(c2nc3c(OC)ccc(-c4ccc5c(c4)COC5=O)n3n2)CC1
InChIKey: ADRAARMTYRYTGI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 421.45, ALogP 3.45, HBA 8, HBD 0, PSA 92.02, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C(=O)N1CC[C@H](c2ccnc3ccc(F)cc23)[C@@H](O)C1
InChIKey: GZSMNWZYUMDTHO-XLIONFOSSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 427.86, ALogP 3.34, HBA 4, HBD 2, PSA 82.53, QED 0.61
Compound (SMILES): Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cccc(F)c32)cc1
InChIKey: YVFMEVAVUHOGRO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of ALDH2 (unknown origin) assessed as NADH formation using acetaldehyde as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.38, ALogP 2.68, HBA 4, HBD 2, PSA 87.25, QED 0.51
Compound (SMILES): CCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cncc5[nH]4)c3c2)c1
InChIKey: MBGMUEGKTJKVLY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 583.65, ALogP 5.37, HBA 6, HBD 4, PSA 145.52, QED 0.19
Compound (SMILES): Cn1cc(-c2cnc3[nH]nc(-c4nc5c(-c6cccc(F)c6)nccc5[nH]4)c3c2)cn1
InChIKey: PEWFRAFAZFATDK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 410.42, ALogP 4.1, HBA 6, HBD 2, PSA 100.96, QED 0.46
Compound (SMILES): Nc1cc(Cc2ccccc2)c2nn[nH]c2n1
InChIKey: SGFFXIGIHATQNC-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins in presence of 240 mM NaCl and 10 uM H2O2 by aminophenyl fluorescein based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 225.25, ALogP 1.53, HBA 4, HBD 2, PSA 80.48, QED 0.69
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2ccnnc2)CC1
InChIKey: XXKWWMYKJKUXAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 scintillation counting method
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.85, ALogP 2.88, HBA 5, HBD 1, PSA 67.35, QED 0.71
Compound (SMILES): Cc1nc(-c2ccc(-c3cccc4ccccc34)cc2)co1
InChIKey: NEGRDVRXLHDXHF-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human recombinant NPP3 expressed in COS-7 cell membrane at 100 uM using p-nitrophenyl thymidine monophosphate substrate incubated for 35 mins by spectrophotometric analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 285.35, ALogP 5.47, HBA 2, HBD 0, PSA 26.03, QED 0.49
Compound (SMILES): Cc1cccc(F)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIKey: QQMKTHUGOQDEIL-UHFFFAOYSA-N
Target: Protein orai-2/Stromal interaction molecule 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of Orai2/STIM1 (unknown origin)
Measurement: IC50 = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 421.76, ALogP 4.82, HBA 5, HBD 1, PSA 73.34, QED 0.66
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ncc6c5)c4c3)cc2)CC1
InChIKey: RWJSBHSWVMKBER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Radiometric Filter Plate MLK3 Assay: 200 ng (130 nM) MLK3 (Dundee, DU8313) was incubated with 1 μM inactive MKK7b (Dundee, DU703) in the presence of 2 μM cold ATP (Km) and 0.5 μCi/assay 33P ATP and appropriate concentrations of compounds. After a twenty minute incubation, the reactions were washed through filter plates and read on a scintillation counter.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 422.54, ALogP 4.52, HBA 4, HBD 2, PSA 63.84, QED 0.45
Compound (SMILES): Cn1ccc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@@H](C#N)C4)c3)n2)n1
InChIKey: KOOMDXSXMHFXMV-OYOVHJISSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using 5FAM-KKSRGDYMTMQID as substrate in presence of ATP at Km by microfluidic assay
Measurement: IC50 = 2534 nM (pChEMBL 5.599999904632568)
Descriptors: MW 383.42, ALogP 2.54, HBA 9, HBD 0, PSA 113.41, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCC[C@H](O)[C@@H](COP(=O)(O)O)N=[N+]=[N-]
InChIKey: NNDHCRGVTNXNJW-MSOLQXFVSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Competitive inhibition of human S1PL using varying levels of RBM13 as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 407.49, ALogP 5.62, HBA 4, HBD 3, PSA 135.75, QED 0.08
Compound (SMILES): O=c1ccc2ccc(OCCCCCCn3cc(COn4nnc5ccccc54)nn3)cc2o1
InChIKey: PHSRFYJHJLGCBZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 460.49, ALogP 3.4, HBA 10, HBD 0, PSA 110.09, QED 0.22
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@@]3(CCCN3C(=O)C3CC3)C(=O)N4C)ncnc21
InChIKey: ZRNOMAUJWZTHTM-NDEPHWFRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-induced AKT phosphorylation at Ser473 residue preincubated for 20 mins followed by anti-IgM stimulation for 30 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 508.59, ALogP 3.48, HBA 8, HBD 0, PSA 110, QED 0.42
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCCC(COc3ccccc3C(F)(F)F)C2)n1
InChIKey: PXAAMJAKNDKIDA-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from MBP-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as reduction in untagged Eu-labelled TTR-RBP4 interaction measured after overnight incubation by HTRF assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 395.38, ALogP 3.8, HBA 5, HBD 1, PSA 75.55, QED 0.83
Compound (SMILES): O=c1ccoc2ccc(OCCCCN3CCOCC3)cc12
InChIKey: RLYDQSBWHQJVNW-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of (+)-[3H]DTG from sigma 2 receptor in SPRD rat liver membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 303.36, ALogP 2.28, HBA 5, HBD 0, PSA 51.91, QED 0.77
Compound (SMILES): c1ccc(CCCN2CCCc3ccccc3CC2)cc1
InChIKey: GDRMBJLFSZXVHD-UHFFFAOYSA-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 scintillation counting method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 279.43, ALogP 4.11, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CC1(CN)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: ZAMNYDQBNJFTSZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Q-patch assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 366.3, ALogP 3.6, HBA 5, HBD 2, PSA 81.06, QED 0.87
Compound (SMILES): C[C@H](NCc1ccc(OCCCCCN2CCN(c3cccc4c3ccn4S(=O)(=O)c3ccccc3)CC2)cc1)C(N)=O
InChIKey: XCBABKSDAJRBGZ-SANMLTNESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorimetric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 603.79, ALogP 4.21, HBA 8, HBD 2, PSA 109.9, QED 0.21
Compound (SMILES): CN1CCC(CNC(=O)c2cc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)cs2)CC1
InChIKey: ZCXZADLHKFAMEG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate after 22 mins in presence of ATP by HTRF assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 473, ALogP 4.3, HBA 6, HBD 3, PSA 91.29, QED 0.5
Compound (SMILES): COc1ccn2c(=O)n(CC(=O)N[C@@H](C)c3c(C)cc(C)cc3C)nc2c1
InChIKey: UIAXTCQOAJVCSA-HNNXBMFYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 368.44, ALogP 2.31, HBA 6, HBD 1, PSA 77.63, QED 0.75
Compound (SMILES): C[C@H]1[C@H](O)CN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O)[C@@H]3C2)cc(C(F)(F)F)c1C#N
InChIKey: BMYWDILFDVCFJX-GMEDAVPMSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of 1 nM recombinant human N-terminal His-tagged KHKC expressed in Escherichia coli BL21 (DE3) using fructose as substrate preincubated for 30 mins followed by ATP addition and measured for 3 hrs by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 396.37, ALogP 1.7, HBA 6, HBD 2, PSA 100.69, QED 0.8
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: IMLROLQAPJSSHB-HXUWFJFHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 624.58, ALogP 5.44, HBA 5, HBD 2, PSA 115.22, QED 0.2
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2ccc(-c3c[nH]c4ncccc34)s2)c1
InChIKey: TXRVKOPXUMCGJA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 426.52, ALogP 3.84, HBA 5, HBD 3, PSA 103.95, QED 0.44
Compound (SMILES): C/C=C/C(=O)Nc1cccc(-c2cc(Nc3cnn(CC(=O)NC)c3)ncn2)c1
InChIKey: WDZNVHOJQHOYKX-HWKANZROSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 cytoplasmic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 1109 nM (pChEMBL 5.960000038146973)
Descriptors: MW 391.44, ALogP 2.34, HBA 7, HBD 3, PSA 113.83, QED 0.53
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIKey: WRVOSJREZJCUSD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in BTK phosphorylation measured after 30 mins by phosphotyrosine detection method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 461.6, ALogP 4.61, HBA 8, HBD 2, PSA 97.62, QED 0.44
Compound (SMILES): N#Cc1ccc(Nc2cc(Nc3cccc(O)c3)nc(-c3ccccc3)n2)cc1
InChIKey: VMGPVNFOVJEIAF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in human A2780 ADR cells assessed as reduction in calcein AM efflux preincubated for 30 mins followed by calcein AM addition and measured at 60 secs interval for 1 hr by fluorescence assay
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 379.42, ALogP 5.21, HBA 6, HBD 3, PSA 93.86, QED 0.44
Compound (SMILES): COc1ccc(/C=N/c2c(C#N)c(-c3ccc(Cl)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MRJABSSYPXPUJQ-WKULSOCRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 2281.8 nM (pChEMBL 5.639999866485596)
Descriptors: MW 490.97, ALogP 5.08, HBA 6, HBD 1, PSA 110.47, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](C)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ILKPOIXWHKKYRB-NJFSYGJFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in mouse HN9.10 cell membranes incubated for 2 hrs by liquid scintillation counting based radioligand competition assay
Measurement: IC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 1232.54
Compound (SMILES): C[C@@H](C#Cc1cccc(C(=O)NCc2ccccc2C(F)(F)F)c1)N(O)C(N)=O
InChIKey: CDCZQKBHCZISKJ-ZDUSSCGKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) expressed in Escherichia coli BL21-(DE3) pre-incubated for 15 mins before AA substrate addition and measured after 10 mins by HPLC/UV assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 405.38, ALogP 3.15, HBA 3, HBD 3, PSA 95.66, QED 0.41
Compound (SMILES): CO[C@]12CCC3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@@H]2O5
InChIKey: OIJXLIIMXHRJJH-BBMUJXPWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5'6-deltorphin II from DOR in Wistar rat brain membranes measured after 45 mins by scintillation counting method
Measurement: Ki = 2.11 nM (pChEMBL 8.680000305175781)
Descriptors: MW 425.57, ALogP 3.39, HBA 5, HBD 2, PSA 62.16, QED 0.77
Compound (SMILES): C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2ccnc(C(F)F)c2)no1
InChIKey: MCURJTIQCCBRFF-ZETCQYMHSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6ZPR4
Assay: Inhibition of recombinant wild type mouse KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 1251 nM (pChEMBL 5.900000095367432)
Descriptors: MW 416.31, ALogP 3.31, HBA 7, HBD 1, PSA 98.73, QED 0.64
Compound (SMILES): Cn1cc2cc(-n3nc4ccc(OCC(F)F)nc4c(-c4ccc(OC(F)F)cc4)c3=O)ccc2n1
InChIKey: INTOGIZNZMXCPU-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in human HCT-116 cells assessed as reduction in SAM incubated for 72 hrs by LC-MS/MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 499.42, ALogP 4.58, HBA 8, HBD 0, PSA 84.06, QED 0.31
Compound (SMILES): CC(C)n1cc(C(=O)Nc2cc3cc(-c4cncn4C(C)C)ccc3cn2)cn1
InChIKey: SOKCEAXUEAIORP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 388.48, ALogP 4.71, HBA 6, HBD 1, PSA 77.63, QED 0.54
Compound (SMILES): C[C@@H](NC(=O)Cn1nc2ccccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: DYFLSCLFNKJKOS-SNVBAGLBSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 348.76, ALogP 2.17, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C(\C)C(=O)NCC1CCCCC1
InChIKey: AOZICLAEHWFGNP-MONITXDDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL cells assessed as reduction in LTB4, 5-H(P)ETE, 12-HETE and 15-HETE products formation using arachidonic acid as substrate preincubated for 10 mins followed by addition of substrate and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 521.79, ALogP 8.66, HBA 3, HBD 2, PSA 58.56, QED 0.21
Compound (SMILES): COc1cccc2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12
InChIKey: IVIYDHTVCLPJQV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK293 cells co-expressing Gai5 assessed as potentiation of L-AP4-induced calcium mobilization preincubated for 140 secs and treated with EC20 L-AP4 for 125 secs and followed by subsequent addition of EC80 L-AP4 by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 362.41, ALogP 3.58, HBA 5, HBD 0, PSA 52.39, QED 0.71
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3cc(CN4C[C@@H](N(C)C)CC4=O)c(C=O)nc32)ncc1C#N
InChIKey: LWBSWJUHXCHFLP-FQEVSTJZSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03142
Assay: Inhibition of FGFR4 in mouse BAF3 cells assessed as reduction in cell viability incubated for 2 days by cell proliferation assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 521.58, ALogP 1.83, HBA 9, HBD 1, PSA 140.99, QED 0.39
Compound (SMILES): COc1cc(S(=O)(=O)CC(=O)N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: UOIPIFGVZNDCCW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using peptide substrate incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 637.18, ALogP 3.36, HBA 11, HBD 2, PSA 150.9, QED 0.34
Compound (SMILES): Cc1ccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(N)c6)nc45)nc23)s1
InChIKey: FPZGXIIIMIQQHX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.49, ALogP 4.58, HBA 7, HBD 3, PSA 122.05, QED 0.38
Compound (SMILES): CO[C@@]12CC[C@@H](NCC(=O)NCC(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: PCHRSAVZQDSMPF-APVKTYTCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin II from delta opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 7.52 nM (pChEMBL 8.119999885559082)
Descriptors: MW 431.49, ALogP -0.01, HBA 7, HBD 4, PSA 120.36, QED 0.5