lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)n2c(CCCC(=O)O)cc3cc(C(F)(F)F)ccc32)cc1
InChIKey: SKLCLUUFJZJTHV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human GAL4-fused PPARgamma LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 441.43, ALogP 4.31, HBA 5, HBD 1, PSA 85.6, QED 0.59
Compound (SMILES): O=C(c1ccc(F)cc1)N1CC2(CCN(C/C=C/c3ccc(Cl)cc3)CC2)c2cc(F)ccc21
InChIKey: WLWBMTWWXNCMJH-OWOJBTEDSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]pentazocine from sigma2 receptor in Sprague-Dawley rat liver membranes incubated for 120 mins by liquid scintillation counting
Measurement: Ki = 1205 nM (pChEMBL 5.920000076293945)
Descriptors: MW 478.97, ALogP 6.33, HBA 2, HBD 0, PSA 23.55, QED 0.44
Compound (SMILES): Clc1cccc(-c2nnnn2CCCN2CCC(Cc3ccccc3)CC2)c1Cl
InChIKey: BWBAPRPSAVMERY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of re-uptake of [3H]-DA at human DAT expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.38, ALogP 4.99, HBA 5, HBD 0, PSA 46.84, QED 0.53
Compound (SMILES): CC(C)(C)OC[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: MCCWPRRTKDOMRT-KRWDZBQOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.41, ALogP 3.66, HBA 3, HBD 1, PSA 50.69, QED 0.94
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: URPOQHCGZQQTDZ-TZPCGENMSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55040
Assay: Agonist activity at mouse NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1164.34
Compound (SMILES): CC1(N)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: YGUFCDOEKKVKJK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human 6his-tagged SHP2 (2 to 593 residues) expressed in Escherichia coli BL21 Star (DE3) cells preincubated with IRS1_pY1172(dPEG8)pY1222 for 30 to 60 mins followed by addition of DiFMUP measured after 30 mins by fluorescence analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 352.27, ALogP 3.35, HBA 5, HBD 2, PSA 81.06, QED 0.87
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4cccc5ccccc45)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: OYXSSEAGSFYOGN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated with enzyme for 30 mins followed by substrate addition measured after 25 mins by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 534.66, ALogP 6.26, HBA 6, HBD 3, PSA 85.52, QED 0.18
Compound (SMILES): O=C(O)CCCCN1C(=O)[C@H](CC(=O)O)N=C(c2ccccc2)c2ccccc21
InChIKey: AQWXALQNWXWYLI-KRWDZBQOSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.43, ALogP 2.97, HBA 4, HBD 2, PSA 107.27, QED 0.67
Compound (SMILES): COCCN1C(=O)c2cc(-c3ccnc(Nc4ccnn4C)n3)[nH]c2C[C@@H]1C
InChIKey: QLNRHZIAMVVOMQ-LBPRGKRZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated ERK2 levels
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 381.44, ALogP 1.98, HBA 7, HBD 2, PSA 100.96, QED 0.68
Compound (SMILES): Cc1nc(-n2nc(Nc3ccc(OCCN4CCCC4)cc3)nc2N)c2ccccc2n1
InChIKey: SDEYRLBSHUAVTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal GST-tagged human Axl (464 to 885 end residues) cytoplasmic domain expressed in baculovirus expression system using HS1 peptide as substrate after 40 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 430.52, ALogP 3.32, HBA 9, HBD 2, PSA 107.01, QED 0.46
Compound (SMILES): CNc1cc(C2(C(=O)Nc3cc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)CC2)ncn1
InChIKey: KGBGFESWRCPKLE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild-type BRAF (unknown origin) using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 503.91, ALogP 5.42, HBA 5, HBD 3, PSA 96.01, QED 0.42
Compound (SMILES): CC(C)CN1CCC23c4cc(O)ccc4CC1C21CCC2C3[C@@H](CN2C(=O)c2ccccc2)O1
InChIKey: TWGYRBSROHRNIC-BTNQZZBKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum membrane
Measurement: Ki = 6.25 nM (pChEMBL 8.199999809265137)
Descriptors: MW 458.6, ALogP 3.99, HBA 4, HBD 1, PSA 53.01, QED 0.76
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCOCC4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIKey: VEGCSHHXEINKOV-AATRIKPKSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human recombinant cytoplasmic His-tagged FGFR2 (403 to 822 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 648.59, ALogP 4.45, HBA 9, HBD 1, PSA 112.6, QED 0.39
Compound (SMILES): CNCc1cc(OC)cc(OCc2ccc3ccc(N)nc3c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PUZGSXHZZAHIEC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of 10 uM H4B by hemoglobin capture assay
Measurement: Ki = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 323.4, ALogP 3.12, HBA 5, HBD 2, PSA 69.4, QED 0.73
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(F)cccc2c(=O)n1-c1cc[nH]n1
InChIKey: DHXDHULDIFMZHS-ZETCQYMHSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full length PI3K p110delta/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 415.82, ALogP 2.03, HBA 9, HBD 4, PSA 153.42, QED 0.39
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O
InChIKey: PQOVOLYOYBBMRV-VNPODFCCSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]-NDP-R-MSH from melanocortin receptor 1 in mouse B16F10 cells after 2 hrs by scintillation counting method
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 872.04, ALogP -3.87, HBA 12, HBD 14, PSA 314.93, QED 0.04
Compound (SMILES): COc1ccc(-c2ccc(Oc3cccc4c3CCCC4)c(NC(=O)Nc3ccccc3Cl)c2)cc1C(=O)O
InChIKey: OLUVZKHXNIKBIS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 543.02, ALogP 8.03, HBA 4, HBD 3, PSA 96.89, QED 0.22
Compound (SMILES): Cn1nc(-c2cccc(N3CCC[C@H](N)C3)n2)c2cc(-c3cccnc3)ncc21
InChIKey: OEZSDKKFOOLHKE-INIZCTEOSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 385.48, ALogP 3.02, HBA 7, HBD 1, PSA 85.75, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4ccc(F)cc4)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: BUVGSBCMNREXAL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated with enzyme for 30 mins followed by substrate addition measured after 25 mins by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 502.59, ALogP 5.24, HBA 6, HBD 3, PSA 85.52, QED 0.26
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4cnc(N)nc4)cc3n2)C[C@H](C)O1
InChIKey: XIGIJFUSWMTGMS-BETUJISGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 427.53, ALogP 2.18, HBA 10, HBD 1, PSA 102.52, QED 0.67
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1COc2ccccc2C1
InChIKey: KYPMWPBSHKBJME-SLZNLQLDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-(+)-U69,593 from KOR in guinea pig brain membranes by liquid scintillation counting analysis
Measurement: Ki = 2276 nM (pChEMBL 5.639999866485596)
Descriptors: MW 363.5, ALogP 4.17, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Cn1cnc(C(=O)N2CCN(C(=O)c3ccc(Nc4nc5ccccc5n5nnnc45)cc3)CC2)c1
InChIKey: YFNNDVKJUPAWSW-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK3
Assay: Binding affinity to PARP4 in human Jurkat cell extract after 45 mins by mass spectrometric analysis
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 482.51, ALogP 1.75, HBA 10, HBD 1, PSA 126.44, QED 0.41
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C1CCCCC1
InChIKey: VAUVOKSOLZDEJH-XMMPIXPASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 expressed in mouse NSO cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition measured immediately by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 538.65, ALogP 4.37, HBA 6, HBD 3, PSA 117.09, QED 0.29
Compound (SMILES): N[C@H]1CC[C@@H](CCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIKey: GPWHPAPWDUMHKB-TXEJJXNPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as inhibition of dealkylation
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.97, ALogP 4.06, HBA 6, HBD 3, PSA 97.11, QED 0.61
Compound (SMILES): C[C@@H]1CN(c2cncnc2)Cc2cc(NC(=O)c3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: FXWGWJNBGHQODS-LJQANCHMSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of recombinant human full length His-tagged Bcr-Abl fusion protein cytoplasmic domain expressed in baculovirus expression system using tyrosine-2 as substrate measured after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.59, ALogP 4.62, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): N#CC12CC3CC(C1)C(CC(=O)N1CC(O)C1)(c1ccc(F)cc1)C(C3)C2
InChIKey: ACTSFJJLBYICCN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.45, ALogP 3.01, HBA 3, HBD 1, PSA 64.33, QED 0.89
Compound (SMILES): Cc1nn(-c2ccccn2)c2cc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3)ccc12
InChIKey: ZOCRWTIQNIUCSG-UXHICEINSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins by FLUO-4-AM dye-based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.42, ALogP 4.58, HBA 4, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(NC(=O)CCCCCCC(=O)NO)sc23)c1
InChIKey: YQRXPWCMASXVHY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC6 expressed in baculovirus infected High5 cells using Boc-Lys(epsilon-acetyl)-AMC as substrate measured after 3 hrs
Measurement: IC50 = 21.29 nM (pChEMBL 7.670000076293945)
Descriptors: MW 437.53, ALogP 4.2, HBA 7, HBD 4, PSA 116.24, QED 0.16
Compound (SMILES): COc1ccc(-n2nc3c4cc(Cl)ccc4[nH]cc-3c2=O)cc1
InChIKey: YMMRGIIZANFGIG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro15-1788 from human GABAA receptor alpha5beta3gamma2 expressed in LTK cells preincubated for 30 secs measured every 15 mins at -60 mV holding potential by two-electrode voltage clamp assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 325.76, ALogP 3.48, HBA 4, HBD 1, PSA 59.91, QED 0.61
Compound (SMILES): CCN(CC)CC1=Cc2cn(S(=O)(=O)c3ccccc3)c3cccc(c23)O1
InChIKey: YPUNCYRZMZDDIB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from D2L receptor (unknown origin)
Measurement: Ki = 4351 nM (pChEMBL 5.360000133514404)
Descriptors: MW 382.49, ALogP 3.95, HBA 5, HBD 0, PSA 51.54, QED 0.65
Compound (SMILES): O=C(CCCCCCn1cc(-c2ncnc3[nH]ccc23)cn1)NO
InChIKey: YRRVLBINSXVLFM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of C-terminal His tagged human recombinant HDAC8 (1 to 377 residues) expressed in Baculovirus infected insect cells in presence of ATP
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 328.38, ALogP 2.28, HBA 6, HBD 3, PSA 108.72, QED 0.33
Compound (SMILES): CC(C)CO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: RFSQMNTYZZNVQI-WPOPAZNLSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 419.53, ALogP 2.73, HBA 5, HBD 0, PSA 54.37, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cccc(Cl)c1Nc1ncc(OCc2c(Cl)cccc2Cl)cn1
InChIKey: LGRFRMBYFKGLLG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR3 (399 to 806 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.73, ALogP 5.88, HBA 5, HBD 2, PSA 76.14, QED 0.44
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C(F)(F)F)cc1Br
InChIKey: QDMCAAJFQMTUCS-LCYFTJDESA-N
Target: LgtC (SINGLE PROTEIN), Neisseria meningitidis
UniProt: Q93EK7
Assay: Inhibition of recombinant Neisseria meningitidis glycosyltransferase LgtC using UDP-Gal/lactose as substrate preincubated for 20 mins with UDP-Gal followed by lactose addition measured after 20 mins in presence of MnCl2
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 425.2, ALogP 4.81, HBA 3, HBD 0, PSA 41.9, QED 0.66
Compound (SMILES): CC(=O)NC(C)c1ccc2nc(-c3ccc(Oc4cccc(OCC5CC5)c4)nc3)oc2c1
InChIKey: ODPQVXKNLIIEJW-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1 in human HCT116 cells assessed as reduction of [14C]acetate uptake preincubated for 60 mins followed by addition of [14C]acetate and measured after 2 hrs by scintillation counting analysis
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 443.5, ALogP 5.67, HBA 6, HBD 1, PSA 86.48, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1
InChIKey: ABEMFKBBOBRDNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 377.32, ALogP 3.14, HBA 3, HBD 3, PSA 101.29, QED 0.72
Compound (SMILES): Cc1c(-c2ccc(N3CCNCC3)cc2)n(C)c2nc(C(N)=O)cc(Cl)c12
InChIKey: ZMKZZRCGXNIFIA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) assessed as reduction in full length human BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 383.88, ALogP 2.71, HBA 5, HBD 2, PSA 76.18, QED 0.73
Compound (SMILES): Cc1c(N2CC[C@](C)(O)[C@@H]2C)ccc(C#N)c1Cl
InChIKey: SNXSUBYHKSATAO-HZMBPMFUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human Androgen receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 264.76, ALogP 2.87, HBA 3, HBD 1, PSA 47.26, QED 0.85
Compound (SMILES): Clc1cc(-c2ccn3c(CC4CC4)nnc3c2Cl)ccc1NC1CC1
InChIKey: IIWHPWPVODSNOY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-JNJ46281222 from human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes after 60 mins by microbeta counting analysis
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 373.29, ALogP 5.23, HBA 4, HBD 1, PSA 42.22, QED 0.67
Compound (SMILES): Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2ncnn2)C1
InChIKey: CHKPVFWCKNMZBQ-RHSMWYFYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHOK1 cells assessed as reduction in orexin A-induced calcium flux preincubated followed by orexin A addition by FLIPR assays
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 403.45, ALogP 2.31, HBA 8, HBD 0, PSA 109.82, QED 0.66
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2ccnc3[nH]nc(C)c23)cc1
InChIKey: DCWWCTSCXLTWIE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 10890 nM (pChEMBL 4.960000038146973)
Descriptors: MW 357.42, ALogP 4.89, HBA 3, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cnc2c(SSc3cccc4cc(C(=O)NCc5ccc6c(c5)OCO6)cnc34)cccc2c1
InChIKey: JCTJRDCMJZWTNM-UHFFFAOYSA-N
Target: STAM-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: O95630
Assay: Inhibition of AMSH (unknown origin) using DiUbK63TAMRA as substrate by fluorescence assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 674.76, ALogP 6.9, HBA 10, HBD 2, PSA 120.9, QED 0.16
Compound (SMILES): CCCCCCCCCC[C@@H]1C[C@]2(CCCO2)NC(=N)N1
InChIKey: NODTXKHXBIVQCH-NVXWUHKLSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of Nav1.2 (unknown origin) by cell based assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 295.47, ALogP 3.91, HBA 2, HBD 3, PSA 57.14, QED 0.57
Compound (SMILES): CCn1c(C#N)ccc1-c1ccc(O)cc1F
InChIKey: JOKSTUOBIDRFAU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Androgenic activity at human androgen receptor expressed in African green monkey CV-1 cells assessed as increase in interaction between VP16-fused AR-NTD and GAL4-fused AR-LBD after 17 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.24, ALogP 2.89, HBA 3, HBD 1, PSA 48.95, QED 0.86
Compound (SMILES): CC(C)(C)SC[C@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: ZIAMUXVOAZMOPT-HXUWFJFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 = 7990 nM (pChEMBL 5.099999904632568)
Descriptors: MW 453.61, ALogP 4.45, HBA 5, HBD 2, PSA 82, QED 0.35
Compound (SMILES): O=C(O)CC1CCC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)OC1
InChIKey: LFHXTDBDALXSLW-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 474.48, ALogP 4.88, HBA 5, HBD 2, PSA 91.34, QED 0.56
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(O)c([N+](=O)[O-])c1)C(=O)O
InChIKey: GAGSUJFFXBSIDN-RGENBBCFSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at mGlu6 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 334.22, ALogP 0.36, HBA 7, HBD 5, PSA 184.22, QED 0.27
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: ARFXMDAGWKFAIX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 66.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 333.37, ALogP 2.18, HBA 4, HBD 3, PSA 118.36, QED 0.74
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)nc1Cl
InChIKey: FGUUNZVMTXKKDT-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse BGT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 364.28, ALogP 3.78, HBA 3, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): CSCC[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: NFFFRNVSWUATIJ-INIZCTEOSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.42, ALogP 3.6, HBA 3, HBD 1, PSA 41.46, QED 0.94
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(N)=O
InChIKey: RQZHKEFEFWSLOK-PHNIDTBTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1119.35
Compound (SMILES): Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccc4ccccc4c3)c12
InChIKey: WRYJHTYXYDBSCF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase using dUMP/(6R,S)-tetrahydrofolate as substrate/co-factor by spectrophotometric method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 357.44, ALogP 4.58, HBA 5, HBD 3, PSA 93.61, QED 0.43
Compound (SMILES): Cc1nn2c(O)cc(C3CCN(C(=O)OCc4ccccc4)CC3)nc2c1-c1ccc(Cl)cc1
InChIKey: AAUMHOWAFCZIFJ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: Agonist activity at mouse TRPC6 expressed in HEK293 cells co-expressing Gq11-PLCbeta fused M5 receptor assessed as peak current changes at +80 mV by whole cell patch-clamp method
Measurement: EC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 476.96, ALogP 5.58, HBA 6, HBD 1, PSA 79.96, QED 0.42
Compound (SMILES): CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(C#CCCCC(=O)N3CCCC3)c2c(=O)n1-c1ccccc1
InChIKey: ZKNJZOFGGQYXQG-DEOSSOPVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 575.68, ALogP 3.92, HBA 10, HBD 3, PSA 168.84, QED 0.21
Compound (SMILES): Cc1c(C#N)c(=O)oc2cc(OCc3ccc(Cl)cc3)ccc12
InChIKey: NPFLYKNCEWYOLO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.75, ALogP 4.21, HBA 4, HBD 0, PSA 63.23, QED 0.68
Compound (SMILES): Cc1nn2c(O)cc(C3CCN(C(=O)OCc4ccccc4)CC3)nc2c1-c1ccc(F)cc1
InChIKey: DQKIDQKOAUUVAT-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: Agonist activity at mouse TRPC6 expressed in HEK293 cells co-expressing Gq11-PLCbeta fused M5 receptor assessed as peak current changes at +80 mV by whole cell patch-clamp method
Measurement: EC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 460.51, ALogP 5.07, HBA 6, HBD 1, PSA 79.96, QED 0.46
Compound (SMILES): O=C(c1ccccc1)c1ccc2n1CCC2C(=O)NCCOc1ccc2oc(=O)ccc2c1
InChIKey: HREFIMOFGJMXJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 442.47, ALogP 3.51, HBA 6, HBD 1, PSA 90.54, QED 0.27
Compound (SMILES): O=Cc1cnn2ccc(NC(=O)CCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: PMBZPLQKUNCRDH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine D2S receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 460.37, ALogP 3.99, HBA 6, HBD 1, PSA 69.95, QED 0.54
Compound (SMILES): Cc1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)cn1
InChIKey: YLPRMWFQNIEVDO-GCJKJVERSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of His-tagged TYK2 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 392.51, ALogP 3.12, HBA 6, HBD 3, PSA 111.33, QED 0.63
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc(C(OC)C3CCOC3)c(Cl)c2C1=O
InChIKey: AZFROWZIMGUVBM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 481.38, ALogP 3.92, HBA 5, HBD 1, PSA 80.86, QED 0.68
Compound (SMILES): Cn1cc(-c2cccc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O
InChIKey: FGAHWCREJZNLBB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human whole blood assessed as suppression of BCR-induced CD69 expression on B cells preincubated for 1 hr followed by blood stimulation measured after 18 hrs by FACS analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 635.77, ALogP 3.54, HBA 10, HBD 2, PSA 108.1, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccn3ncc(/C=N/O)c3c2)CC1
InChIKey: BZCYPHOOPXOADD-XIEYBQDHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 423.52, ALogP 3.13, HBA 8, HBD 1, PSA 74.83, QED 0.25
Compound (SMILES): Cl.Cl.NC(N)=N/C(N)=N/Cc1ccc(Cl)cc1
InChIKey: KJRIOEYVFBUFTA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q5QD14
Assay: Agonist activity at mouse TAAR5 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 225.68, ALogP 0.43, HBA 1, HBD 3, PSA 102.78, QED 0.5
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4ccccc4)C3)c(N)c2c1C
InChIKey: RHWRDZLHGWHSHG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Activity at human M2 receptor assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 353.45, ALogP 2.51, HBA 6, HBD 2, PSA 84.14, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: VDRPSFAUUQUVPM-CABVHFFPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHOK1 cells assessed as induction of beta-galactosidase-tagged beta-arrestin2 recruitment incubated for 90 mins by PathHunter enzyme complementation assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 3418.78
Compound (SMILES): Nc1c(-c2n[nH]c(=S)o2)sc2ncc(-c3ccsc3)cc12
InChIKey: MJWLCXWVFUXXNZ-UHFFFAOYSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Binding affinity to DAPK1 (unknown origin)
Measurement: Kd = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 332.44, ALogP 4.32, HBA 7, HBD 2, PSA 80.73, QED 0.53
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)Nc3cncc(C(=O)O)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: UJBDBUQHMJYLGN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 620.54, ALogP 7.47, HBA 6, HBD 3, PSA 122.13, QED 0.15
Compound (SMILES): COc1ccc(F)c(Cc2cccc(Oc3ccc(N4C[C@@H](C(F)(F)F)C[C@H]4CC(=O)O)cc3)c2C)c1
InChIKey: ZQLCPPXGEXNMSC-UNMCSNQZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 517.52, ALogP 6.76, HBA 4, HBD 1, PSA 59, QED 0.33
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(C#Cc2cnc3[nH]ccc3c2)c1F)c1cccc(Cl)c1
InChIKey: SRNANONINOQORK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type GST-tagged recombinant human full-length B-RAF expressed in baculovirus expression system using Ser/Thr3 as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.86, ALogP 4.7, HBA 3, HBD 2, PSA 74.85, QED 0.45
Compound (SMILES): COC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cn(C)nc4C)ncc3F)c[nH]c12)N1CCN(C)CC1
InChIKey: KRLOGMJQWZWUCD-JOCHJYFZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST fused recombinant JAK2 (831 to 1132 amino acids) (unknown origin) expressed in insect cells using ATP and peptide substrate (5FAM-GEEPLYWSFPAKKK-NH2
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 521.6, ALogP 2.75, HBA 9, HBD 3, PSA 116.23, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2cc(NCCN3CCCCC3)ncn2)CC1
InChIKey: MHYLKHNGFDIZID-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild-type BRAF (unknown origin) using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 601.07, ALogP 6.28, HBA 6, HBD 3, PSA 99.25, QED 0.27
Compound (SMILES): Cc1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)cc1
InChIKey: RKRKQDQJBAZLNK-XXBNENTESA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of His-tagged TYK2 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 391.52, ALogP 3.73, HBA 5, HBD 3, PSA 98.44, QED 0.63
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: JJFZFULVGZVWGT-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of recombinant human full length His-tagged Bcr-Abl fusion protein cytoplasmic domain expressed in baculovirus expression system using tyrosine-2 as substrate measured after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.56, ALogP 4.62, HBA 6, HBD 1, PSA 64.6, QED 0.55
Compound (SMILES): O=C(c1ccccc1)N1CCc2oc(-c3ccc(F)cn3)nc2C1
InChIKey: FOPJMYBQTFPHTL-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.33, ALogP 3.07, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(S(C)(=O)=O)CC2)C1
InChIKey: PLNZFWUVRPZNHG-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of Halo-tagged histone H3.3 binding to NanoLuc luciferase conjugated human CBP expressed in HEK293 cells after overnight incubation by BRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 587.7, ALogP 3.81, HBA 8, HBD 0, PSA 96.57, QED 0.45
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)C2CCCCC2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: URPILZHDNHGJFA-DMZJWBPISA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at human mGlu3 receptor expressed in HEK cells assessed as inhibition of forskolin-stimulated cAMP formation after 20 mins by HTRF assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 310.35, ALogP 0.18, HBA 4, HBD 4, PSA 129.72, QED 0.59
Compound (SMILES): COc1cc(-c2cccc(C(F)(F)F)c2)c(F)cc1-c1nccc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIKey: HNKNKWOBIYGMKR-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells assessed as reduction in peak inward current by ionworks quattro electrophysiology assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 543.5, ALogP 6.52, HBA 6, HBD 1, PSA 94.32, QED 0.25
Compound (SMILES): COC[C@@H](NC(=O)N1CC(=O)Nc2cc(OC)cnc21)c1ccc(OC(F)(F)F)c(F)c1
InChIKey: AWJSRXUQLSPAOI-CQSZACIVSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human N-terminal GST-tagged PDE3A (669 to 1141 residues) expressed in baculovirus infected fall armyworm Sf9 cells using [3H]cAMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation counting
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.37, ALogP 2.98, HBA 6, HBD 2, PSA 102.02, QED 0.65
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCCCOc1ccc(/C=C/C(=O)c2ccccc2)cc1.Cl
InChIKey: PEVSOKYODYIWDE-JRUHLWALSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of recombinant rat liver thioredoxin reductase after 60 mins by DTNB reduction assay
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 435.53, ALogP 3.35, HBA 8, HBD 2, PSA 115.53, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: FEEFNUHNOXJGEG-QVWIHFFISA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55040
Assay: Agonist activity at mouse NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1168.42
Compound (SMILES): CSc1sc(C(N)=O)c2c1-c1snnc1CC2
InChIKey: WSWASZLUYDQZBL-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 283.4, ALogP 2.19, HBA 6, HBD 1, PSA 68.87, QED 0.86
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3ncc4ccccc43)n2)nc1C1(c2ccccc2)CC1
InChIKey: GGJRDLXDHZPLTA-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 408.47, ALogP 3.27, HBA 8, HBD 1, PSA 100.33, QED 0.49
Compound (SMILES): O=C(CCCCCn1cc(-c2ncnc3[nH]ccc23)cn1)NO
InChIKey: RNGSAWKSEBQCHM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST tagged human HDAC6 (1 to 1215 residues) expressed in baculovirus infected insect cells using RHKKAc as substrate in presence of ATP
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 314.35, ALogP 1.89, HBA 6, HBD 3, PSA 108.72, QED 0.35
Compound (SMILES): O=C(C(=S)N1CCOCC1)c1ccc(F)cc1
InChIKey: LQWLWWYWWKQSBQ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human SiHa cells assessed as reduction in cell viability in serine depleted medium after 5 days by presto blue assay
Measurement: IC50 = 43300 nM (pChEMBL 4.360000133514404)
Descriptors: MW 253.3, ALogP 1.67, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCN2CC=C(c3c[nH]c4ccc(F)cc34)CC2)c1
InChIKey: DCQKCNGVYBRKSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 427.55, ALogP 4.07, HBA 3, HBD 2, PSA 65.2, QED 0.56
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCCNCC(C)(C)C(N)=O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: MGCZCTGKMFIXJU-IONQDRQYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In Vitro Human SGLT1 Inhibition Assay: Human sodium/glucose co-transporter type 1 (SGLT1; accession number NP_000334; GI: 4507031) was cloned into pIRESpuro2 vector for mammalian expression (construct: HA-SGLT1-pIRESpuro2). HEK293 cells were transfected with the human HA-SGLT1-pIRESpuro2 vector and the bulk stable cell line was selected in presence of 0.5 μg/mL of puromycin. Human HA-SGLT1 cells were maintained in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin. The HEK293 cells expressing the human HA-SGLT1 were seeded in 384 well plates (30,000 cells/well) in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin, then incubated overnight at 37 C, 5% CO2. Cells were then washed with uptake buffer (140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 5 mM Tris, 1 mg/mL bovine serum albumin (BSA), pH 7.3). Twenty microliters of uptake buffer with or without testing compounds were added to the cells. Then, 20 microliters of uptake buffer containing 14C-AMG (100 nCi) were also added to cells. The cell plates were incubated at 37° C., 5% CO2 for 1-2 hours. After washing the cells with uptake buffer, scintillation fluid was added (40 microliters/well) and 14C-AMG uptake was measured by counting radioactivity using a scintillation coulter (TopCoulter NXT; Packard Instruments).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 530.73, ALogP 2.85, HBA 7, HBD 5, PSA 125.04, QED 0.27
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3nsc4ccccc34)CC1)CCCC2O
InChIKey: NTVYYBXYUYDMTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) after 10 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 5.18 nM (pChEMBL 8.289999961853027)
Descriptors: MW 425.56, ALogP 2.35, HBA 8, HBD 1, PSA 74.49, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc(Oc3cccc4c3CCCC4)c(NC(=O)Nc3cccc(C)c3)c2)cc1C(=O)O
InChIKey: SSUQEFNUCUXHQL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 522.6, ALogP 7.68, HBA 4, HBD 3, PSA 96.89, QED 0.23
Compound (SMILES): COc1ccc(CNc2nc(NC(N)=O)nc3ccccc23)cc1OC
InChIKey: DRFSBESSKRBXBM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-induced human recombinant amyloid beta (1 to 40 residues) aggregation expressed in Escherichia coli measured over 24 hrs by ThT-based fluorescence spectroscopic method
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 353.38, ALogP 2.75, HBA 6, HBD 3, PSA 111.39, QED 0.63
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cccc4cc[nH]c34)cc12
InChIKey: ZSWKLCBAZCPCCQ-MHZLTWQESA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human FGFR2 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 459.55, ALogP 6.23, HBA 4, HBD 4, PSA 89.62, QED 0.24
Compound (SMILES): Cc1ccncc1Oc1sc(C(N)=O)c2c1-c1sncc1CC2
InChIKey: ASBSOCYVAYZKGS-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK8/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 343.43, ALogP 3.56, HBA 6, HBD 1, PSA 78.1, QED 0.79
Compound (SMILES): CN1C(Nc2nc3ccccc3s2)=NCC12CN1CCC2CC1
InChIKey: QJCQTLSLIJTHTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5-HT3A receptor (unknown origin) assessed as decrease in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 327.46, ALogP 2.47, HBA 6, HBD 1, PSA 43.76, QED 0.87
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C#N)c3)CC2)nc2ccsc12
InChIKey: MWXHRAPYPDVMJW-QPJJXVBHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 520.66, ALogP 6.59, HBA 8, HBD 1, PSA 97.86, QED 0.27
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: DFMOTPKFWMRFLR-GZXHTMMISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 832.74, ALogP 2.18, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): COc1cc(Br)c(C[C@@H]2C[C@H]2C(=O)O)c(Br)c1OC
InChIKey: JYYXECVMEBTPHQ-NKWVEPMBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped-flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.06, ALogP 3.49, HBA 3, HBD 1, PSA 55.76, QED 0.83