lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCN(Cc1ccco1)C(=O)Cc1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: ANKZJMPLDCCDAO-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Assays for Inhibition of GRKs: GRK1, 2 and 5 kinetic assays were conducted in a buffer containing 20 mM HEPES pH 7.0, 5 μM ATP, 2 mM MgCl2, and 0.025% DDM with 50 nM GRK and either 500 nM bROS or 500 nM soluble substrate tubulin in 5 min reactions. The low salt concentration and DDM were used to maximize GRK activity and disrupt small molecule aggregates from forming, respectively. Reactions were quenched with SDS loading buffer, separated via SDS-PAGE, dried and exposed with a phosphorimaging screen prior to quantification via Typhoon imager, as previously reported (see Thal et al., ACS Chemical Biology 7(11):1830-1839 (2012)). Data was analyzed and inhibition curves were fit via GraphPad Prism.
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 540.56, ALogP 3.77, HBA 5, HBD 4, PSA 132.36, QED 0.25
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(NC(C)=O)nc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: RGNZNWVPZKJPFW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal GST-tagged PI3Kalpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Kinase-GLo luminescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 505.53, ALogP 4.11, HBA 8, HBD 2, PSA 123.17, QED 0.4
Compound (SMILES): O=C(O)c1nc(Cc2ccc(Cl)cc2)nc(O)c1O
InChIKey: CXPARKWGPNKFSP-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 280.67, ALogP 1.83, HBA 5, HBD 3, PSA 103.54, QED 0.79
Compound (SMILES): CC(=O)C1(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
InChIKey: JNBFSDQPUBSKFV-FUPPJEDESA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 540.69, ALogP 2.6, HBA 7, HBD 3, PSA 128.7, QED 0.44
Compound (SMILES): COc1ccccc1C(=O)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: NTNSKUISFDEUQV-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.46, ALogP 6.25, HBA 2, HBD 2, PSA 54.12, QED 0.38
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1cccs1
InChIKey: RPWTVWCIDNVGEU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length recombinant human untagged ERalpha expressed in Sf insect cells by fluorescence polarization assay
Measurement: IC50 = 4677 nM (pChEMBL 5.329999923706055)
Descriptors: MW 288.46, ALogP 5.65, HBA 2, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: DVILQGXRNWENHS-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 412.51, ALogP 5.93, HBA 2, HBD 2, PSA 61.96, QED 0.38
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(Oc4ccccc4)cc3)cc(C(=O)O)n2)cc1
InChIKey: BGJBKBVORPDGOL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of TAMRA-Bak peptide from His6-MBP-tagged recombinant human MCl-1 (172 to 327 residues) expressed in HMS174 (DE3) cells by fluorescence polarization assay
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 397.43, ALogP 5.91, HBA 4, HBD 1, PSA 68.65, QED 0.44
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1)C1CN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)CCO1
InChIKey: HMSWRYCPMVLGDS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 617.69, ALogP 4.78, HBA 7, HBD 2, PSA 116.34, QED 0.27
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)cc1
InChIKey: LDFHQQVQPPLUDX-ZIFCJYIRSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 526.58, ALogP 2.79, HBA 6, HBD 3, PSA 111.63, QED 0.54
Compound (SMILES): O=S(=O)(Cc1ccccc1F)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: ZVCUYSHZCCDHMZ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 430.5, ALogP 6.07, HBA 2, HBD 2, PSA 61.96, QED 0.36
Compound (SMILES): O=C(O)c1cnc(Cl)nc1Oc1cccc2ocnc12
InChIKey: GBOBEDOXAWSVIB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human N-terminal His6-tagged Pin1 PPIase activity expressed in Escherichia coli BL21 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 10 mins followed by substrate addition monitored for 90 secs by protease enzyme coupled based spectrophotometric analysis
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 291.65, ALogP 2.76, HBA 6, HBD 1, PSA 98.34, QED 0.74
Compound (SMILES): Cc1ccc(-c2ccc(-c3nc4ccc(F)cc4c(C(=O)O)c3C)cc2)c(Cl)n1
InChIKey: NPMKPVGSRBWMIO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) expressed in Escherichia coli Rosetta2(DE3) assessed as reduction of DCIP using dihydroorotate as substrate preincubated for 30 mins followed by substrate addition in presence of CoQ10 measured after 1 hr
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 406.84, ALogP 6.07, HBA 3, HBD 1, PSA 63.08, QED 0.42
Compound (SMILES): CCS(=O)(=O)c1cccc(-c2cn(C)c(=O)c3ccc(-c4cnn(C)c4)cc23)c1
InChIKey: GRQGPXDFKLFKPO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: In Vitro Enzyme Inhibition Assay: Determination of the IC50 for the heterocyclic derivative BRD4 inhibitors disclosed herein was performed as follows. His-tagged BRD4 was cloned, expressed and purified to homogeneity. Filipakopoulos et al., Nature 468:1067 (2010). BRD4 binding and inhibition was assessed by monitoring the interaction of biotinylated H4-tetraacetyl peptide (AnaSpec, H4K5/8/12/16(Ac), biotin-labeled) with the target using the AlphaScreen technology (Life Technologies). In a 384-well ProxiPlate BRD4(BD1) (2 nM final) was combined with peptide (15 nM final) in 50 mM HEPES (pH 7.3), 10 mM NaCl, 0.25 mM TCEP, 0.1% (w/v) BSA, and 0.005% (w/v) Brij-35 either in the presence of DMSO (final 0.4% DMSO) or compound dilution series in DMSO. After 20 min incubation at room temp, Alpha streptavidin donor beads and Nickel Chelate acceptor beads were added to a final concentration of 5 μg/mL. After 2 hr of equilibration, plates were read on an Envision instrument and the IC50 was calculated using a four parameter non-linear curve fit. Chemistry Example 1 (2-methyl-4-phenylisoquinolin-1-one) had an IC50 of 2.782 μM in this assay format.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 407.5, ALogP 3.4, HBA 6, HBD 0, PSA 73.96, QED 0.52
Compound (SMILES): Cc1ccc(N2CCN(C(=O)/C=C/c3ccc(C4=C(c5ccc(O)cc5)CCOc5cc(F)ccc54)cc3)CC2)cc1
InChIKey: NCLXHFSOZSGMET-UBKPWBPPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor alpha after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 560.67, ALogP 6.94, HBA 4, HBD 1, PSA 53.01, QED 0.27
Compound (SMILES): Cc1cccc(C)c1C(=O)NC(c1ccccc1)C12CCC(CC1)N2C(C)C
InChIKey: UOSZNPNBUPIHKL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 376.54, ALogP 5.18, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): COc1ncc(-c2cc(O[C@@H]3CCN(S(=O)(=O)C4CCOCC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: GOIPXHRAEJFEBD-MRXNPFEDSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 566.66, ALogP 1.37, HBA 11, HBD 1, PSA 154.84, QED 0.42
Compound (SMILES): Cc1cn([C@@H]2C[C@H](C3(c4ccc(NC(=O)CCCCCC(=O)NO)cc4)SCCCS3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O
InChIKey: WNFFFEKXYPWSOF-HFASVGIHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in HEK293T cells using Ac-KGLGK(Ac)-MCA as substrate after 30 mins in presence of DTT by fluorescence assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 707
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](CSC1CC(=O)N(CCCCCC(=O)O)C1=O)NC(=O)[C@@H](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)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)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(N)=O)C(C)C
InChIKey: ZUFFMFHURMQMPX-KIHFIREFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at recombinant human GLP1 receptor expressed in HEK293 cells assessed as cAMP accumulation by TR-FRET assay
Measurement: EC50 = 0.0143 nM (pChEMBL 10.84000015258789)
Descriptors: MW 3510.94
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(N[C@H](C)C3CCOCC3)c(S(C)(=N)=O)c2)cc1
InChIKey: WDKMUAGGFWOXQT-DKVUXROGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused to the ROR gamma ligand-binding domain assessed as inhibition of transcriptional activity after 18 hrs by luminescence-based luciferase reporter gene assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 521.75, ALogP 5.36, HBA 6, HBD 2, PSA 99.56, QED 0.44
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc2ncccc2c1
InChIKey: NXZABBDOBVXZPT-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat brain membrane alpha7 nAChR
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 281.36, ALogP 2.06, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): Cc1noc(C)c1-c1cc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)ccc1Cl
InChIKey: GMZSIRJODUWYTE-OAHLLOKOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in intracellular Ca2+ flux by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 413.86, ALogP 5.14, HBA 5, HBD 1, PSA 81.79, QED 0.6
Compound (SMILES): Cc1cc(-c2ccc3c(c2)OCO3)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: BROIJWGKVDSFGU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 351.36, ALogP 2.75, HBA 6, HBD 2, PSA 85.61, QED 0.56
Compound (SMILES): COc1cccc(Oc2nc(Cl)ncc2[N+](=O)[O-])c1
InChIKey: YDMMCHBQAFFXLW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human N-terminal His6-tagged Pin1 PPIase activity expressed in Escherichia coli BL21 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 10 mins followed by substrate addition monitored for 90 secs by protease enzyme coupled based spectrophotometric analysis
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 281.66, ALogP 2.84, HBA 6, HBD 0, PSA 87.38, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1)B(O)O
InChIKey: HVWLSBSIMKMDFL-ULLSMJHZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human K562 cells using Suc-LLVYaminoluciferin as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 615.49
Compound (SMILES): C[C@H]1c2cn[nH]c2CN1C1=NC(NCc2c(F)cccc2C(F)(F)F)c2cccc(C(N)=O)c2N1
InChIKey: XQNAZXGWQSZGGO-QHIQZGGMSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of recombinant human CD38 extracellular domain expressed in Pichia pastoris using NAD as substrate pretreated for 30 mins followed by substrate addition measured after 15 to 45 mins
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 487.46, ALogP 3.81, HBA 6, HBD 4, PSA 111.43, QED 0.42
Compound (SMILES): COc1ccc(C(=O)N2CC[C@H](NC(=O)c3ccccc3Cl)[C@H](c3ccccc3)C2)cc1OC
InChIKey: BJBRZZQBAKRNIU-GMAHTHKFSA-N
Target: Serine palmitoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15270
Assay: Inhibition of human SPT2 transfected in Freestyle293 cells using L-serine and palmitoyl-CoA as substrate preincubated for 60 mins followed by substrate addition measured after 15 mins by mass spectrometric analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 478.98, ALogP 4.79, HBA 4, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CC(=O)O)NC(=O)c2cc(OC)c3ccccc3n2)CC1
InChIKey: QJHQGADZQQJNKV-KRWDZBQOSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]2MeSADP from P2Y12 receptor in human platelets after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 458.47, ALogP 1.12, HBA 7, HBD 2, PSA 138.37, QED 0.63
Compound (SMILES): O=C(NCCN1CCCCC1)c1cc(C(=O)NCCN2CCCCC2)cc(-c2ccccc2CN2CCCCC2)c1
InChIKey: AWJXKGGVDBBBDF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhibition of amyloid beta (1 to 40 residues) production measured after 24 hrs
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 559.8, ALogP 4.77, HBA 5, HBD 2, PSA 67.92, QED 0.42
Compound (SMILES): O=C(NOC(CO)CO)c1cc2ccoc2c(F)c1Nc1ccc(I)cc1F
InChIKey: VUJYNHRRRJUAHQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using Ser/Thr 03 peptide substrate after 4 hrs by fluorescence assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 504.23, ALogP 3.07, HBA 6, HBD 4, PSA 103.96, QED 0.29
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1OC)C2
InChIKey: FLZZSJCXDGREJO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Partial agonist activity at human EP4 receptor expressed in HEK293-AEQ17 cells assessed as cAMP accumulation by aequorin luminescence assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 435.48, ALogP 4.43, HBA 5, HBD 1, PSA 85.3, QED 0.56
Compound (SMILES): CC(C)CCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: MHLBIZSDRMWMEV-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 447.55, ALogP 6.25, HBA 2, HBD 1, PSA 35.58, QED 0.54
Compound (SMILES): Cc1noc(C)c1-c1ccc(Cl)c(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIKey: ZRFLBQPSZFRLNP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in intracellular Ca2+ flux by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 413.86, ALogP 5.14, HBA 5, HBD 1, PSA 81.79, QED 0.6
Compound (SMILES): C[C@]1(O)CC[C@@](CN)(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: AGRAHYYFJIILCF-OKILXGFUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin)-mediated uptake
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.22, ALogP 3.51, HBA 2, HBD 2, PSA 46.25, QED 0.87
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N(CC)CC)cc3OC)n2)c1
InChIKey: TXXKGJZYRJUPQR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using tyrosine04 peptide as substrate after 60 mins in presence of ATP by Z-LYTE assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 475.55, ALogP 4.84, HBA 7, HBD 4, PSA 120.51, QED 0.31
Compound (SMILES): Clc1ccccc1-c1csc(-c2ncccn2)n1
InChIKey: BZFCSIWXMJWUBN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in supersomes (unknown origin) using 7-methoxy-4-trifloromethyl coumarone as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 1703.22 nM (pChEMBL 5.769999980926514)
Descriptors: MW 273.75, ALogP 3.92, HBA 4, HBD 0, PSA 38.67, QED 0.71
Compound (SMILES): Nc1nc2cc(-c3ccccc3)cc(-c3cccc(C(=O)O)c3)c2c(=O)n1CC1CCCO1
InChIKey: YZGHWKNHLHTVCA-UHFFFAOYSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 441.49, ALogP 4.19, HBA 6, HBD 2, PSA 107.44, QED 0.48
Compound (SMILES): Fc1ccc(CCCCNCCCN2CCCCC2)cc1
InChIKey: QJFRFNMLVHWXGJ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of neonatal Nav1.5 in human MDA-MB-231 cells assessed as reduction in inward sodium peak current at -100 mV holding potential after 5 to 10 mins by whole cell patch clamp method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 292.44, ALogP 3.61, HBA 2, HBD 1, PSA 15.27, QED 0.7
Compound (SMILES): O=C(NO)C1CN(C(=O)c2cccc(F)c2)CCN1S(=O)(=O)c1ccc(Br)cc1
InChIKey: KDHZEOGSKKGTRI-UHFFFAOYSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum 3D7 FLN (55 to 1193 residues) expressed in Escherichia coli BL21 using Dabcyl-HKRHSFRMRG-EDANS as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescence assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 486.32, ALogP 1.61, HBA 5, HBD 2, PSA 107.02, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCC5)C4)c3c2)cn1
InChIKey: MPXRPSIOKKHGCH-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin) using lipid substrate after 40 mins by kinase-Glo assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 403.49, ALogP 3.51, HBA 6, HBD 1, PSA 80.24, QED 0.7
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccc(F)cc2)CC1
InChIKey: RFDFHUJAJZPYMH-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 485.53, ALogP 6.54, HBA 2, HBD 1, PSA 35.58, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2cccc3c2[nH]c2ccccc23)cc1
InChIKey: KXBHLYQHJBNJAB-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 392.46, ALogP 6.25, HBA 2, HBD 2, PSA 54.12, QED 0.38
Compound (SMILES): Fc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: YCLFWWKRZXZOEX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by modified Ellman assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 365.24, ALogP 5.29, HBA 3, HBD 0, PSA 27.05, QED 0.59
Compound (SMILES): Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCN(Cc5ccncc5Cl)CC4)ncnc32)cc1
InChIKey: ZXTZXDFBTCHLEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 expressed in CHOK1 cell membranes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 550.88, ALogP 6.16, HBA 7, HBD 0, PSA 62.97, QED 0.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ncc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: NXGWHVWTEAHKPX-BIPAWCBVSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9/alpha10 nACHR (1:1) expressed in Xenopus laevis oocyte assessed as inhibition of ACh induced channel current measured for 2 to 5 days at -80 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1807.01
Compound (SMILES): Cc1ccccc1-n1c(Cn2cc(-c3ccccc3)nn2)nc2cccc(C)c2c1=O
InChIKey: UAPBPUXGFWPFLI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) by cell free biochemical assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.48, ALogP 4.31, HBA 6, HBD 0, PSA 65.6, QED 0.45
Compound (SMILES): CC1CCCN(C(=O)CSC[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIKey: GOCKZFNRKPOAGC-PUGIBVIZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat brain SERT assessed as reduction of [3H]5-HT re-uptake preincubated for 30 mins followed by [3H]5-HT addition measured after 5 mins by scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 395.01, ALogP 4.37, HBA 3, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(C#CCOc3ccccc3OC)c3c(N)ncnc32)C1
InChIKey: CPHTYLNCXSHROB-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using biotinylated substrate after 50 mins by HTRF assay
Measurement: IC50 = 38.17 nM (pChEMBL 7.420000076293945)
Descriptors: MW 432.48, ALogP 2.2, HBA 8, HBD 1, PSA 108.39, QED 0.49
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)N(CCO)Cc3ccco3)c2)NC(=O)N1
InChIKey: XDRQDASDMMOFJE-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Assays for Inhibition of GRKs: GRK1, 2 and 5 kinetic assays were conducted in a buffer containing 20 mM HEPES pH 7.0, 5 μM ATP, 2 mM MgCl2, and 0.025% DDM with 50 nM GRK and either 500 nM bROS or 500 nM soluble substrate tubulin in 5 min reactions. The low salt concentration and DDM were used to maximize GRK activity and disrupt small molecule aggregates from forming, respectively. Reactions were quenched with SDS loading buffer, separated via SDS-PAGE, dried and exposed with a phosphorimaging screen prior to quantification via Typhoon imager, as previously reported (see Thal et al., ACS Chemical Biology 7(11):1830-1839 (2012)). Data was analyzed and inhibition curves were fit via GraphPad Prism.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 546.56, ALogP 3.13, HBA 6, HBD 5, PSA 152.59, QED 0.22
Compound (SMILES): N#Cc1ccccc1Oc1nc(Cl)ncc1NC(=O)C(=O)O
InChIKey: PYJPHXFANUCFST-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin)
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 318.68, ALogP 1.82, HBA 6, HBD 2, PSA 125.2, QED 0.65
Compound (SMILES): O=C(NO)c1ccc(Cn2nc(Cc3ccccc3)cc2-c2ccc(F)cc2)cc1
InChIKey: KDVIHOVAOWATMS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 401.44, ALogP 4.45, HBA 4, HBD 2, PSA 67.15, QED 0.37
Compound (SMILES): O=c1c(-c2cc[nH]n2)n[nH]c2c(-c3cccc4ccccc34)cnn12
InChIKey: FSPKFJKXUUXBHJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha1/beta2/gamma2 receptor after 90 mins by liquid scintillation counting method
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 328.34, ALogP 2.63, HBA 5, HBD 2, PSA 91.73, QED 0.52
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)N3CCC4CCC(C3)N4C)c2)NC(=O)N1
InChIKey: VFPFHOUBXUSYRA-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 545.62, ALogP 3.21, HBA 5, HBD 4, PSA 122.46, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)C2(C(=O)Nc3ccnc(Nc4ccc(N5CCN(C)CC5)cc4OC)n3)CC2)c1
InChIKey: UIPVYLKODIDAAC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using tyrosine04 peptide as substrate after 60 mins in presence of ATP by Z-LYTE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 570.65, ALogP 3.46, HBA 9, HBD 4, PSA 140.82, QED 0.21
Compound (SMILES): Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCN(CCc5ccncc5)CC4)ncnc32)cc1
InChIKey: PGKZDVBILHZWSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 expressed in CHOK1 cell membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 530.46, ALogP 5.55, HBA 7, HBD 0, PSA 62.97, QED 0.29
Compound (SMILES): C[C@H](c1ccc(C(F)(F)F)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@H]2CC(=O)O
InChIKey: KSSMIJUMUAANAX-HIFRSBDPSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at DP1 receptor (unknown origin)
Measurement: Ki = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 497.51, ALogP 5.71, HBA 4, HBD 1, PSA 76.37, QED 0.46
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)c(F)c1)C2
InChIKey: YJEFCZJZEASKIO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Partial agonist activity at human EP4 receptor expressed in HEK293-AEQ17 cells assessed as cAMP accumulation by aequorin luminescence assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 423.44, ALogP 4.56, HBA 4, HBD 1, PSA 76.07, QED 0.6
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)cn3)cc3nc(Nc4c(Cl)cccc4Cl)[nH]c23)O1
InChIKey: QEIIWOFOFSQYRJ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells assessed as reduction in PGE2 production using PGH2 as substrate incubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 536.34, ALogP 6.99, HBA 5, HBD 3, PSA 91.93, QED 0.26
Compound (SMILES): Cc1nn(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c(C)c1C(=O)NCCO
InChIKey: NZBYAOXVEFSREK-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 473.52, ALogP 5.04, HBA 5, HBD 2, PSA 67.15, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc3nc(C(C)C)sc3c2F)nc1
InChIKey: PPXLALYWMYNZHX-GFUIURDCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.49, ALogP 5.28, HBA 5, HBD 1, PSA 64.11, QED 0.61
Compound (SMILES): FC(F)OC(c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl)C(F)(F)F
InChIKey: ASFVQKOOXZINSN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 500.68, ALogP 7.38, HBA 4, HBD 0, PSA 30.29, QED 0.35
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: NMCYQGLOFWXBDX-QHCPKHFHSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TGase 2 using Z-Glu(HMC)-Gly-OH as substrate measured at 20 secs interval over 900 secs by fluorimetric assay
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 463.58, ALogP 1.93, HBA 5, HBD 2, PSA 94.64, QED 0.39
Compound (SMILES): COc1ccc(O)c(-c2csc(-c3ncccn3)n2)c1
InChIKey: ORDXBPSTCHURBM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in supersomes (unknown origin) using 7-methoxy-4-trifloromethyl coumarone as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 3000.88 nM (pChEMBL 5.519999980926514)
Descriptors: MW 285.33, ALogP 2.98, HBA 6, HBD 1, PSA 68.13, QED 0.8
Compound (SMILES): O=C(CN1CC[C@@](CO)(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)C1)N1CC=C(c2ccc(-c3ncccn3)cc2)CC1
InChIKey: QTKLNWVYTUHAAT-PSXMRANNSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 631.71, ALogP 4.76, HBA 7, HBD 3, PSA 127.34, QED 0.23
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3ccccc3)cc3nc(N)n(CC4CCCO4)c(=O)c23)cc1
InChIKey: YJVGGOHDMVXVFX-UHFFFAOYSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 440.5, ALogP 3.59, HBA 6, HBD 2, PSA 113.23, QED 0.49
Compound (SMILES): COc1ccc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cn1
InChIKey: LHHCESBQQZZQLT-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin) using lipid substrate after 40 mins by kinase-Glo assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 433.51, ALogP 3.14, HBA 7, HBD 1, PSA 89.47, QED 0.66
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(NCCN(C)C)nc(Nc2ccc(C#N)cc2)c1
InChIKey: XVUFTHMWJYFQQG-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using poly (A)/oligo (dT)15 as template/primer assessed as decrease in biotin-dUTP incorporation after 1 hr by ELISA
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 452.56, ALogP 5.62, HBA 7, HBD 2, PSA 97, QED 0.41
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(/C=C\COc3ccccc3)c3c(N)ncnc32)C1
InChIKey: PPSUGEOXQINUSA-MRDWYFFCSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using biotinylated substrate after 50 mins by HTRF assay
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 404.47, ALogP 2.85, HBA 7, HBD 1, PSA 99.16, QED 0.63
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCNC(=O)CCCC)CSC[C@H](N)C(=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)O
InChIKey: PAZZNSIZQFNCIH-WVIMUZHZSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Inhibition of biotin labelled Pam2CSK4 binding to His tagged human TLR2 after 45 mins by AlphaScreen assay
Measurement: IC50 = 6427 nM (pChEMBL 5.190000057220459)
Descriptors: MW 1286.82
Compound (SMILES): CCCCNC(=O)c1cc(-c2ccc(F)cc2F)ccc1O
InChIKey: PZLGAHXXFNKHIL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Agonist activity at GABAA receptor in Sprague-Dawley rat forebrain membranes assessed as enhancement of [3H]muscimol binding after 2 hrs by radiometric analysis
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 305.32, ALogP 3.87, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): CCCCS(=O)(=O)Nc1cccc(-c2cn(C)c(=O)c3ccccc23)c1
InChIKey: HMKYYADNFMZACZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged human BRD4-BD1 using H4K5acK8acK12acK16ac as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 370.47, ALogP 3.75, HBA 4, HBD 1, PSA 68.17, QED 0.72
Compound (SMILES): COc1ccc2nccc(CC[C@H]3OC[C@H](NCc4ccc5c(c4)OCCO5)CO3)c2c1
InChIKey: WMNKVDSSYPIFBR-FEHRVWHQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by patch clamp assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 436.51, ALogP 3.48, HBA 7, HBD 1, PSA 71.07, QED 0.61
Compound (SMILES): Cc1cnc(C(=O)N[C@H]2CCOC[C@@H]2O)cc1Cc1ccc(-n2cccn2)cc1
InChIKey: HARBEESYXGLNFQ-FPOVZHCZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor stably expressed in CHO cells assessed as increase in Ach-induced intracellular calcium level preincubated for 10 mins followed by addition of Ach at EC20 concentration by Fluo-8AM dye based FLIPR TETRA method
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 392.46, ALogP 2.05, HBA 6, HBD 2, PSA 89.27, QED 0.69
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CC=C3C[C@@H](OC(=O)CCCC(=O)O)CC[C@]3(C)[C@H]1CC2
InChIKey: XQRZOXLLBOGUSV-IGJOJHROSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 388.55, ALogP 5.51, HBA 3, HBD 1, PSA 63.6, QED 0.5
Compound (SMILES): O=c1c2c(O)cccc2oc2cc(NS(=O)(=O)c3ccc(F)cc3)c(O)c(O)c12
InChIKey: GEBCQSNHQJBGFN-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of recombinant PGAM1 (unknown origin) using 3-PG as substrate preincubated for 2 mins followed by substrate addition
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 417.37, ALogP 3, HBA 7, HBD 4, PSA 137.07, QED 0.3
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)N(C)Cc3cc(C)[nH]n3)c2)NC(=O)N1
InChIKey: VMUHCBLMQWIREU-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 516.54, ALogP 3.27, HBA 5, HBD 5, PSA 147.9, QED 0.27
Compound (SMILES): C[C@H]1COC(N)=N[C@]1(C)c1cc(NC(=O)c2ccc(C#N)cn2)ccc1F
InChIKey: ZSELQDURFUJHQZ-WLRWDXFRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (43 to 454 residues) expressed in Escherichia coli BL21(DE3) using Biotin-epsilon-amino-n-capronic acid-SEVNLDAEFRHDSGC-Eu after 3 hrs by HTRF assay
Measurement: IC50 = 83.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 367.38, ALogP 2.54, HBA 6, HBD 2, PSA 113.39, QED 0.87
Compound (SMILES): CN1CC2CCC1(C(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccccc1)CC2
InChIKey: DEXIHFHWGDUZEE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 436.9, ALogP 5.7, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): O=[N+]([O-])c1cnc(Cl)nc1Oc1ccccn1
InChIKey: JXKXBDYDUBZWNK-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human N-terminal His6-tagged Pin1 PPIase activity expressed in Escherichia coli BL21 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 10 mins followed by substrate addition monitored for 90 secs by protease enzyme coupled based spectrophotometric analysis
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 252.62, ALogP 2.23, HBA 6, HBD 0, PSA 91.04, QED 0.47
Compound (SMILES): COc1ccccc1C(=O)O/N=C(\C)c1nc2ccccc2o1
InChIKey: GELNZECOIXMKEF-YBFXNURJSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 1 to 5 mins followed by substrate addition
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 310.31, ALogP 3.42, HBA 6, HBD 0, PSA 73.92, QED 0.42
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCN3CCN(C)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: WGOGYACSNFLTHT-KRMOPOIMSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS/15 mg/ml HSA by luciferase reporter gene assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 670.04, ALogP 8.87, HBA 4, HBD 2, PSA 55.81, QED 0.21
Compound (SMILES): COc1cccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1
InChIKey: QRFIASHLIJORNJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by modified Ellman assay
Measurement: IC50 = 81300 nM (pChEMBL 4.090000152587891)
Descriptors: MW 377.27, ALogP 5.16, HBA 4, HBD 0, PSA 36.28, QED 0.57
Compound (SMILES): COc1cc2ccc(C#N)cc2cc1[C@@H](c1cccc(F)c1)[C@@](O)(CCN(C)C)c1cccc2ccoc12
InChIKey: UNKFPYQFUXRCJQ-XLJNKUFUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 20 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.59, ALogP 6.58, HBA 5, HBD 1, PSA 69.63, QED 0.26
Compound (SMILES): COc1ccc2cc(-c3c(C)c(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: DIMJDZRCNOLERT-FQEVSTJZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 602.52, ALogP 7.81, HBA 5, HBD 2, PSA 93.45, QED 0.18
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: HCJZIWWDIRTMPD-QGZVFWFLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866-end residues) in presence of ATP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 407.5, ALogP 3.01, HBA 5, HBD 1, PSA 82.19, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)n(CCc3ccc(C(=O)NO)cc3)n2)cc1
InChIKey: RJFQGJRGMDZGTD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 389.38, ALogP 4.24, HBA 4, HBD 2, PSA 67.15, QED 0.51
Compound (SMILES): COc1ccc(N2CCCn3c2nc2c(Cl)ccc(C(OC(F)F)C(F)(F)F)c23)c(C)c1
InChIKey: SMSOYFBPSFPSGB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 475.85, ALogP 6.39, HBA 5, HBD 0, PSA 39.52, QED 0.4
Compound (SMILES): COc1cc2ccc(Br)cc2cc1[C@@H](c1cccnc1OC)[C@@](O)(CCN(C)C)c1cccc2ccoc12
InChIKey: NEXHJZYPAYGJGS-GRKNLSHJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 20 mins
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 575.5, ALogP 6.73, HBA 6, HBD 1, PSA 67.96, QED 0.21
Compound (SMILES): COCCNC(=O)c1cn(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)nc1C
InChIKey: RWFKWZFBEAVCFP-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay
Measurement: EC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 473.52, ALogP 5.38, HBA 5, HBD 1, PSA 56.15, QED 0.37
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(NCCCN)n3)c2c1
InChIKey: YUSLVKTWCYEISD-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human full length N-terminal His6-tagged CK2alpha expressed in Sf21 insect cells using CK2tide as substrate treated for 20 mins measured after 90 mins in presence of MgCl2 by caliper mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.42, ALogP 2.4, HBA 7, HBD 3, PSA 93.68, QED 0.58
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)CCO4)CC2)ccc1I
InChIKey: DHHKRCPURSFOET-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 549.45, ALogP 4.78, HBA 5, HBD 0, PSA 48, QED 0.33
Compound (SMILES): COc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2
InChIKey: YJXRHUOPRFSHGT-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human small intestinal SGLT1 expressed in CHOK1 cells assessed as decrease in [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition and measured after 2 hrs by TopCount method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 402.44, ALogP 0.61, HBA 7, HBD 5, PSA 119.61, QED 0.5