lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(Oc2ccn(-c3ccc(F)cc3)c(=O)c2C(=O)Nc2ccc(Oc3ccnc4cc(-c5ccc(CN6CCOCC6)cn5)sc34)c(F)c2)C1
InChIKey: FQEVADFECRXULA-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of N-terminal GST-tagged human recombinant RON (979 to 1400(end) residues) expressed in Sf21 cells incubated for 20 mins followed by ATP addition measured after 60 mins by TR-FRET based LanthaScreen kinase assay
Measurement: IC50 = 5.47 nM (pChEMBL 8.260000228881836)
Descriptors: MW 750.83, ALogP 6.75, HBA 11, HBD 1, PSA 111.05, QED 0.16
Compound (SMILES): COc1cc(-c2scnc2C)c(F)cc1[C@H](C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(F)CC1)C(C)(C)C
InChIKey: PWPAOVSRKMPDRI-SKSOZTCFSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 578.68, ALogP 3.44, HBA 7, HBD 3, PSA 120.86, QED 0.44
Compound (SMILES): O=C(CSc1nc2ncccc2c(=O)n1CCc1ccccc1)Nc1nccs1
InChIKey: SLKISCCKOJFMAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 423.52, ALogP 3.22, HBA 8, HBD 1, PSA 89.77, QED 0.36
Compound (SMILES): CN(C)[C@@H](CCC[C@H](NC(=O)CCC(=O)O)C(=O)O)C(=O)O
InChIKey: LCBIIIVFFODXJG-IUCAKERBSA-N
Target: Succinyl-diaminopimelate desuccinylase (SINGLE PROTEIN), Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
UniProt: P44514
Assay: Inhibition of Haemophilus influenzae DapE at 80 degreeC incubated for 15 mins by ninhydrin based assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 318.33, ALogP -0.39, HBA 5, HBD 4, PSA 144.24, QED 0.4
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(OCCCCCn4cc(CCCCN5CCC(NC(=O)c6n[nH]cc6NC(=O)c6c(Cl)cccc6Cl)CC5)nn4)c3C2=O)C(=O)N1
InChIKey: WQYDJYODLBQPRD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) by luciferase reporter gene assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 847.76, ALogP 4.43, HBA 12, HBD 4, PSA 213.61, QED 0.09
Compound (SMILES): CN1CCN(C(=O)c2c(NC(=O)c3ccccc3F)sc3c2CCC(C(C)(C)C)C3)CC1
InChIKey: WOTBSNINUNKPKT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammaT LBD (unknown origin) expressed in insect cells assessed as inhibition of biotinyl-NH-Ahx NSHQKVTLLQLLLGHKNEEN-CONH coactivator peptide recruitment at pH 7.4 at 293K by TR-FRET assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 457.62, ALogP 4.68, HBA 4, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): COc1ccc(C2=C(c3cn(CCCn4ccnc4)c4ccc(Br)cc34)C(=O)NC2=O)cc1
InChIKey: OYKWYRXQWVBQQH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 505.37, ALogP 4.27, HBA 6, HBD 1, PSA 78.15, QED 0.38
Compound (SMILES): Fc1cc2c(cc1F)-c1ccc(OC(F)(F)F)cc1[I+]2
InChIKey: RLIQGHPNACIKJK-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Agonist activity at human GPR3 expressed in HEK293 cells assessed as increase in cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 399.08, ALogP 0.97, HBA 1, HBD 0, PSA 9.23, QED 0.34
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)c(NC(C)CO)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: AVDISIKMHVXATN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 495.56, ALogP 3.5, HBA 10, HBD 5, PSA 137.83, QED 0.24
Compound (SMILES): Cn1cc2cc(/C=C3\N=C(NC4CCCCCC4)NC3=O)ccc2n1
InChIKey: OTHYGYNOCOBONC-BOPFTXTBSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.43, ALogP 2.71, HBA 5, HBD 2, PSA 71.31, QED 0.65
Compound (SMILES): O=C1CCC(N2Cc3ccccc3C2)C(=O)N1
InChIKey: VJWHSCYAWWAUKE-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Inhibition of N-terminal fused Nano Luc CRBN in HEK293T cells by NanoBRET CRBN engagement assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 230.27, ALogP 0.81, HBA 3, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3cccc(F)c3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: AXIUAQZKVUKSMY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 458.28, ALogP 4.85, HBA 5, HBD 2, PSA 84.22, QED 0.46
Compound (SMILES): Cn1cnc(CNc2ccc3nc(CNC(=O)c4cccc5[nH]ncc45)cn3c2)c1
InChIKey: LODVMDSQXHAXEN-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 400.45, ALogP 2.49, HBA 7, HBD 3, PSA 104.93, QED 0.41
Compound (SMILES): CC(C)(O)c1cnc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)nc1
InChIKey: HTKDZSSUNSIGLN-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: NMDA receptor FLIPR assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 149 mM NaCl, 4 mM KCl, 2 mM CaCl2, and 1.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (149 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to EC80 (standard assay) or EC40 (HTS assay) is used to maximize the assay's signal window or the ability to detect NMDA receptor antagonists and negative allosteric modulators, respectively. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 395.34, ALogP 2.6, HBA 8, HBD 1, PSA 95.18, QED 0.66
Compound (SMILES): O=C1/C(=C/c2ccccc2O)CCc2ccccc21
InChIKey: JOZMBCNKAFJLBH-SDNWHVSQSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 250.3, ALogP 3.6, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): CCc1ccc(CNC(=O)C2CCCN(c3ncnc4nn(-c5ccc(C)cc5)cc34)C2)cc1
InChIKey: CCBILSQKHWBPBT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 454.58, ALogP 4.22, HBA 6, HBD 1, PSA 75.94, QED 0.47
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(-c3cn(Cc4ccc(C(N)=O)cc4)nn3)cc2)nc2ccsc12
InChIKey: XMBQWAKQQBXLQW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase incubated for 1 hrs in presence of biotin-labeled dNTPs by ELISA assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 572.65, ALogP 6.12, HBA 10, HBD 2, PSA 144.63, QED 0.22
Compound (SMILES): CCCCN(CC(=O)Nc1ccccc1C)Cc1ccc2ccccc2c1
InChIKey: QQVAYJRQVBERGT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 360.5, ALogP 5.39, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): Cl.O=C(N[C@H]1CNCC[C@@H]1c1ccc(F)c(F)c1)c1cc2c(s1)OCCn1ncc(Br)c1-2
InChIKey: QATIZTLQXHYBTO-KELGLJHESA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 246.8 nM (pChEMBL 6.610000133514404)
Descriptors: MW 509.38, ALogP 3.92, HBA 6, HBD 2, PSA 68.18, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(CNc2n[nH]c3ccccc23)cc1
InChIKey: LUOKPFLAYVQTGF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 4.43, HBA 3, HBD 3, PSA 69.81, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3ccccc3C(F)(F)F)c(C)nc12
InChIKey: VWLKLPGOFPETDX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 536.34, ALogP 6.35, HBA 5, HBD 2, PSA 84.22, QED 0.32
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)C1=C2c2c(C)cc(O)c3c(=O)n(-c4cccc(Cl)c4)cc(c23)C1=O
InChIKey: OSKSJCDONBZQRV-VFVBNVAHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 624, ALogP 4.49, HBA 10, HBD 2, PSA 149.2, QED 0.31
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(CCc2nnc(NC(=O)Cc3ccccc3)s2)cc1
InChIKey: BMSULHSJFBFSOK-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.62, ALogP 3.58, HBA 6, HBD 2, PSA 87.22, QED 0.43
Compound (SMILES): CCOc1ncc2cc(-c3ccc4nc5n(c4c3)CCN(C)C5)c(=O)n(-c3ccc(Cl)cc3)c2n1
InChIKey: VPRYOASKEJPKLR-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant MAT2A (unknown origin) expressed in baculovirus infected Sf9 insect cells using L-methionine as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by Kinase-Glo Luminescent assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 486.96, ALogP 4.29, HBA 8, HBD 0, PSA 78.07, QED 0.38
Compound (SMILES): CN1CCC[C@@H](NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)C1
InChIKey: HMABXZUBNVAHQP-NPZWOMMPSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 456.51, ALogP -0.76, HBA 11, HBD 4, PSA 156.58, QED 0.4
Compound (SMILES): COc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(F)(C4)C2)C3)c1
InChIKey: VAFUNZGNQBZLLM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor in HEK cells by fluorescence based calcium influx assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 351.85, ALogP 4.39, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1cc(F)c(Br)cc1F
InChIKey: AVWFVWKJWNFPGE-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at CLuc-tagged human GPR27 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 467.29, ALogP 4.78, HBA 3, HBD 2, PSA 75.27, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(Nc2nc(NCC3(N)CC3)nc3c2cnn3C)cc1
InChIKey: KAWSKCLXLLNRKU-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 367.46, ALogP 2.8, HBA 8, HBD 3, PSA 102.91, QED 0.59
Compound (SMILES): O=C(O)C1CCc2ccc(-c3cccc(Cl)c3-c3ccc4c(c3)CCO4)cc21
InChIKey: NPVSBHXNHWMUQN-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 390.87, ALogP 5.72, HBA 2, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): CCC(=O)N1CCCN(C(=O)C2CCCN(Cc3ccc(NC(=O)N[C@@]45C[C@@H]6C[C@@](C)(C[C@@](C)(C6)C4)C5)c(F)c3)C2)CC1
InChIKey: DMRRTPHESRMGJC-COLOTUKFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 595.8, ALogP 5.38, HBA 4, HBD 2, PSA 84.99, QED 0.46
Compound (SMILES): O=C(O)c1ncn(Cc2ccccc2)n1
InChIKey: NECVCOZCCWXGLH-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.2, ALogP 1.02, HBA 4, HBD 1, PSA 68.01, QED 0.81
Compound (SMILES): Cl.N#Cc1c[nH]c2c(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cccc12
InChIKey: AIZCSIIZADBJIH-VUCFCCPOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 510.59, ALogP 3.11, HBA 6, HBD 4, PSA 121.61, QED 0.43
Compound (SMILES): COC(=O)/C=C/c1cc(Br)cc(C(=O)NCc2ccc(C)cc2)c1
InChIKey: AEDAOXUOTSWOEA-BQYQJAHWSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 388.26, ALogP 3.87, HBA 3, HBD 1, PSA 55.4, QED 0.63
Compound (SMILES): CCc1ncoc1C(=O)/N=c1\sc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2ocnc2CC)nc2cc(C(N)=O)cc(OCCCO)c21
InChIKey: ACARMKDCHYCTQG-BGPKLBSVSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in digitonin-permeabilized human THP1-Dual cells expressing NF-kappaB-SEAP and IRF-Lucia luciferase reporter assessed as increase in IRF-luciferase activation incubated for 24 hrs by QUANTI-Luc assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 771.81, ALogP 3.37, HBA 15, HBD 4, PSA 258.21, QED 0.08
Compound (SMILES): COc1cc(C(=O)O)cc2sc(N3CCN(Cc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C[C@H]3C)nc12
InChIKey: JPEHHEUXHNQIIX-CQSZACIVSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD in presence of luorescein-SRC2-2 coactivator peptide by TR-FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 573.5, ALogP 6.55, HBA 8, HBD 1, PSA 91.93, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2nc(SCc3cccc(F)c3F)nc3[nH]nnc23)CC1
InChIKey: JMGVGOFDNGXOKB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 11490 nM (pChEMBL 4.940000057220459)
Descriptors: MW 463.51, ALogP 3.38, HBA 8, HBD 1, PSA 100.13, QED 0.46
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(CC(=O)C3CCNCC3)s2)o1
InChIKey: YKCGAMRTHVAZHZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 379.55, ALogP 3.83, HBA 7, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): Cn1ncc2c(NC3CCOCC3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: IYNFTOQBKLVFRU-INIZCTEOSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 367.46, ALogP 2.07, HBA 8, HBD 3, PSA 102.91, QED 0.61
Compound (SMILES): O=C(O)c1ccc2c(I)cc(I)c(O)c2n1
InChIKey: ITSZWIKHROWUNE-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 440.96, ALogP 2.85, HBA 3, HBD 2, PSA 70.42, QED 0.67
Compound (SMILES): Cc1ccc(/N=N\c2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)c(Cl)c2)cc1
InChIKey: ZVWYOGGBJPAVTG-ZIADKAODSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red fluorescent probe from SNAP-tagged human vasopressin V2 receptor expressed in HEK293 cells compound pre-illuminated for 10 mins with light at 365 nm and further incubated for 1 hr by HTRF assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 440.93, ALogP 7.07, HBA 4, HBD 0, PSA 49.96, QED 0.31
Compound (SMILES): CCc1ccc(C(CCCc2c[nH]cn2)c2ccccc2)cc1
InChIKey: CZFOQFQHOABVGN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 8491.8 nM (pChEMBL 5.070000171661377)
Descriptors: MW 304.44, ALogP 5.13, HBA 1, HBD 1, PSA 28.68, QED 0.64
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(Cc3ccncc3)cc2n1
InChIKey: JSNVDZPMLMMLQY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human mGluR2 expressed in cell membrane incubated for 1 hr in presence of tritium labeled [3H]-7-((2,5-dioxopyrrolidin-1-yl)methyl)-4-(4-fluorophenyl)quinoline-2-carboxamide by competitive radioligand binding assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 357.39, ALogP 4.13, HBA 3, HBD 1, PSA 68.87, QED 0.6
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OCCNCCCF)cc2)N1CC1(F)COC1
InChIKey: YLMIRQFJCNZJGJ-NIYFSFCBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Binding Assay: Compounds were dosed directly from a compound source microplate containing serially diluted compound (4 wells containing 10 mM, 0.1 mM, 1 mM and 10 nM final compound respectively) to an assay microplate using the Labcyte Echo 550. The Echo 550 is a liquid handler that uses acoustic technology to perform direct microplate-to-microplate transfers of DMSO compound solutions and the system can be programmed to transfer multiple small nL volumes of compound from the different source plate wells to give the desired serial dilution of compound in the assay which is then back-filled to normalise the DMSO concentration across the dilution range.In total 120 nL of compound plus DMSO were added to each well and compounds were tested in a 12-point concentration response format over a final compound concentration range of 10, 2.917, 1.042, 0.2083, 0.1, 0.0292, 0.0104, 0.002083, 0.001, 0.0002917, 0.0001042, and 0.00001 μM respectively. TR-FRET dose response data obtained with each compound was exported into a suitable software package (such as Origin or Genedata) to perform curve fitting analysis. Competitive ER alpha binding was expressed as an IC50 value. This was determined by calculation of the concentration of compound that was required to give a 50% reduction in tracer compound binding to ER alpha-LBD.
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 469.58, ALogP 4.57, HBA 4, HBD 2, PSA 49.52, QED 0.43
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cccnn5)CC4)ccc3C2=O)C(=O)N1
InChIKey: VRQQCYMOCZEDPK-UHFFFAOYSA-N
Target: Zinc finger protein Helios (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKS7
Assay: Induction of IKZF2 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 419.49, ALogP 1.62, HBA 6, HBD 1, PSA 95.5, QED 0.76
Compound (SMILES): Cc1c(COc2cc(OCc3ccnc(C#N)c3)c(CN[C@H](CO)C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: LVGGLYKFPJZIPC-MUUNZHRXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1 binding to human PD-L1 by HTRF assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 616.07, ALogP 5.05, HBA 9, HBD 3, PSA 143.16, QED 0.2
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCCc4ccc(C(F)(F)F)cc4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: FKNFKGYLUSOOHV-QPXQOZNCSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 531.5, ALogP 1.41, HBA 10, HBD 4, PSA 153.34, QED 0.29
Compound (SMILES): CN([C@@H](Cc1ccc(C(=N)N)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccc(O)cc1)S(=O)(=O)c1ccccc1
InChIKey: URNMULGWTSNHGO-GMQQYTKMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV-2 NS2B-NS3 protease by biochemical enzymatic assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 637.76, ALogP 0.86, HBA 8, HBD 7, PSA 234.79, QED 0.07
Compound (SMILES): NC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)c1ccc(N2CCOCC2)cc1
InChIKey: GVUPCVGGWLBWQT-LJQANCHMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of FXa (unknown origin) incubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 409.51, ALogP 2.56, HBA 5, HBD 2, PSA 84.66, QED 0.66
Compound (SMILES): O=c1[nH]cnc2c(Cl)cc(N3CCc4ccccc4CC3)cc12
InChIKey: IBUXQNDQQQWVJK-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 325.8, ALogP 3.18, HBA 3, HBD 1, PSA 48.99, QED 0.75
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
InChIKey: SZVXUVSGDAOXRG-YMLRRHDESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 581.67, ALogP 1.69, HBA 10, HBD 5, PSA 151.63, QED 0.19
Compound (SMILES): CCOC(=O)c1nc(NCc2ccc(OC(C)C)cc2)c2c(C)noc2n1
InChIKey: WUBBVOFPKNKNIY-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 370.41, ALogP 3.5, HBA 8, HBD 1, PSA 99.37, QED 0.63
Compound (SMILES): COCCOCCOCCOc1ccc(-c2cc3c(N(C)Cc4cccc(C)c4)ncnc3[nH]2)cc1
InChIKey: HDUIQNARVJYUGR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 490.6, ALogP 4.63, HBA 7, HBD 1, PSA 81.73, QED 0.26
Compound (SMILES): O=C(CCl)N1N=C(c2cccs2)CC1c1cccs1
InChIKey: OBXJAFXYJIYLRC-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 24 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 310.83, ALogP 3.73, HBA 4, HBD 0, PSA 32.67, QED 0.8
Compound (SMILES): Cn1c(=O)ccn(Cc2ncc(-c3cccc(O)c3)o2)c1=O
InChIKey: OPUCZOBNSZJLGD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.29, ALogP 0.96, HBA 7, HBD 1, PSA 90.26, QED 0.78
Compound (SMILES): O=C(Cn1c(=S)[nH]c2ccccc21)Nc1cccc(Cl)c1
InChIKey: FEHUSXFMOXFHBT-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO using taurine as substrate assessed as reduction in substrate chlorination incubated for 30 mins by taurine-chloramine assay
Measurement: IC50 = 9440 nM (pChEMBL 5.03000020980835)
Descriptors: MW 317.8, ALogP 3.99, HBA 3, HBD 2, PSA 49.82, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(NC(=O)c5ccc(Cl)cc5)cc4)ccc3n1Cc1ccc([N+](=O)[O-])cc1)CC2
InChIKey: IHZUASXOVXMUPX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 1905 nM (pChEMBL 5.71999979019165)
Descriptors: MW 701.18, ALogP 8.39, HBA 7, HBD 1, PSA 115.94, QED 0.12
Compound (SMILES): O=C(CN1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)Nc1ccc([As](O)O)cc1
InChIKey: PHZSRIDQQIZYPX-GOSISDBHSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Mus musculus
UniProt: Q14AX6
Assay: Inhibition of CDK12 in mouse OV2944-HM-1 cells by Westernblot analysis
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 568.9
Compound (SMILES): O=c1[nH]c(-c2cccc(OC(F)(F)F)c2)nc2cc(O)c(O)c(O)c12
InChIKey: WSWMOICLZIBCTM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 354.24, ALogP 2.61, HBA 6, HBD 4, PSA 115.67, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccccc1Cn1cnc2cccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c1=O
InChIKey: MXCAWGFJBMQCHO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.37, ALogP 3.36, HBA 7, HBD 3, PSA 144.38, QED 0.37
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OC(C)c4ccc(CN5CCOCC5)cc4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: DTGBUDRSYGKZQL-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 589.5, ALogP 6.16, HBA 7, HBD 3, PSA 116.78, QED 0.23
Compound (SMILES): CNCc1ccc(Nc2ncc3c(N)cc(-c4cnc5c(c4C)NCCO5)cc3n2)cc1
InChIKey: YZKOIQBVCFCUIV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using myelin basic protein as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 427.51, ALogP 3.85, HBA 8, HBD 4, PSA 110.01, QED 0.36
Compound (SMILES): COc1ccc(CNCc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)nn2)cc1OCc1cccc(-c2ccccc2)c1C
InChIKey: HCYJWMPGCATNNW-YKNMHBIISA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 1092.4 nM (pChEMBL 5.960000038146973)
Descriptors: MW 617.7, ALogP 2.25, HBA 11, HBD 5, PSA 160.22, QED 0.16
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2cc(Br)c(Cl)o2)C1
InChIKey: ZFEUWAYIRXUBLH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate by ELISA
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 583.81, ALogP 4.58, HBA 7, HBD 1, PSA 109.91, QED 0.33
Compound (SMILES): COc1cc(CN2CCNc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccc(F)cc3C)C2=O)cc(OC)c1
InChIKey: LHOMSBUTZVALQI-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 6His-SUMO tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells incubated for 1 hr by TR-FRET assay
Measurement: Ki = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 529.62, ALogP 4.55, HBA 7, HBD 2, PSA 84.51, QED 0.37
Compound (SMILES): Cn1c(=O)c2c(nc(NCCO)n2Cc2ccccc2)n(C)c1=O
InChIKey: PWHQCIXEJMEGKP-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of PCSK9 transcriptional activity in human HepG2 cells stably expressing luciferase reporter plasmid containing PCSK9 promoter assessed as decrease in luciferase activity incubated for 24 hrs by Luciferase assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 329.36, ALogP -0.11, HBA 8, HBD 2, PSA 94.08, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(Cl)cc4)ccc3[nH]1)CC2
InChIKey: JHSJYYTYHORJJL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 446.93, ALogP 5.7, HBA 3, HBD 1, PSA 54.56, QED 0.44
Compound (SMILES): Cc1ccc(N2CCN(CCCCc3nc4ccccc4s3)CC2)nc1
InChIKey: YBWZCNHZSGYCJP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 366.53, ALogP 4.14, HBA 5, HBD 0, PSA 32.26, QED 0.61
Compound (SMILES): COCCn1c([C@H]2CC23CCN(c2nc(OCc4ccc(Cl)cc4F)ncc2F)CC3)nc2ccc(C(=O)O)cc21
InChIKey: GJCIBJSCBSZBLN-HXUWFJFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1 receptor (unknown origin) expressed in CHO cells by cAMP assay
Measurement: EC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 584.02, ALogP 5.46, HBA 8, HBD 1, PSA 102.6, QED 0.28
Compound (SMILES): Clc1cccc(CC(c2ccc3[nH]ccc3c2)n2ccnc2)c1
InChIKey: YFOPFROIROIJNB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 29.72 nM (pChEMBL 7.53000020980835)
Descriptors: MW 321.81, ALogP 4.85, HBA 2, HBD 1, PSA 33.61, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)NCCNCCCCCCOc1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1
InChIKey: BSPQSIKTEBNWHY-NRFANRHFSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Agonist activity at human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 561.63, ALogP 3.66, HBA 8, HBD 5, PSA 176.43, QED 0.18
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(CNC4CCOCC4)cc3OC)c12
InChIKey: SXQIYABERPGIKO-SFHVURJKSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells incubated for 18 hrs by QUANTI-Blue reagent based SEAP reporter assay
Measurement: EC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 484.61, ALogP 2.09, HBA 11, HBD 4, PSA 145.26, QED 0.3
Compound (SMILES): C=CC(=O)N1CCC(N2N=C(Nc3ccc(OC)cc3)c3c[nH]c4ncnc2c34)CC1
InChIKey: PJRMBRVJLVANRZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 417.47, ALogP 2.74, HBA 7, HBD 2, PSA 98.74, QED 0.63
Compound (SMILES): CCCN1CCC[C@H](OC(=O)NC(C)(C)c2csc(-c3ccc(F)cc3)n2)C1
InChIKey: QFSDGGRFWRJWSK-KRWDZBQOSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 405.54, ALogP 4.78, HBA 5, HBD 1, PSA 54.46, QED 0.75
Compound (SMILES): CCC(=O)N1CCc2c(N3CCOC[C@H]3C)nc(-c3cccc4[nH]ccc34)nc2C1(C)C
InChIKey: OARIGQDQFOSERI-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 433.56, ALogP 3.88, HBA 5, HBD 1, PSA 74.35, QED 0.68
Compound (SMILES): Cn1ccc2cc(CNC(=O)N3CC(COc4ccc(C(F)(F)F)cc4)C3)cnc21
InChIKey: IXCFXOIVTXPQTD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In HEK293 cells assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.42, ALogP 3.81, HBA 4, HBD 1, PSA 59.39, QED 0.69
Compound (SMILES): Clc1cccc(N2CCN(CCCOC3(c4ccccn4)CCOCC3)CC2)c1Cl
InChIKey: IHGIMVBWBWKDOW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 450.41, ALogP 4.62, HBA 5, HBD 0, PSA 37.83, QED 0.58
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(-c3nnn[nH]3)cc2)cc1
InChIKey: CYFRJXRNTNIABM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate incubated for 3 mins followed by xanthine addition by spectroscopy based analysis
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 309.33, ALogP 2.52, HBA 5, HBD 2, PSA 92.79, QED 0.76
Compound (SMILES): Cc1ccc(-c2c(C#N)c(=O)n(Cc3ccccc3)c3cc(NC(C)c4ccccc4)ccc23)cc1
InChIKey: ISXCMIQGGBENSV-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 469.59, ALogP 7.07, HBA 4, HBD 1, PSA 57.82, QED 0.29
Compound (SMILES): CCc1cc(Nc2ncc(C(F)(F)F)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CC(N(C)C)C2)CC1
InChIKey: XLCUIHVQDBWQHU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 697.75, ALogP 5.96, HBA 11, HBD 2, PSA 111.64, QED 0.19
Compound (SMILES): Nc1cc2nc[nH]c(=O)c2cc1N1Cc2ccccc2C1
InChIKey: AOCAHNPICXQLLA-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 278.31, ALogP 2.03, HBA 4, HBD 2, PSA 75.01, QED 0.67
Compound (SMILES): O=C(O)c1ccc2c(Cl)cc(I)c(O)c2n1
InChIKey: QTNDFRMSAOSIRS-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 349.51, ALogP 2.9, HBA 3, HBD 2, PSA 70.42, QED 0.78
Compound (SMILES): O=C1CC[C@@H](C(=O)NCc2ccc(S(=O)(=O)F)cc2)N1
InChIKey: HNGGNEIRFTXTHE-JTQLQIEISA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Inhibition of N-terminal fused Nano Luc CRBN in HEK293T cells by NanoBRET CRBN engagement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.31, ALogP 0.24, HBA 4, HBD 2, PSA 92.34, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3sc(-c4cn[nH]c4)cc23)cc1
InChIKey: OVWQJFCDNGWNPP-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-fused human recombinant PI5P4Kalpha expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 371.45, ALogP 3.23, HBA 7, HBD 2, PSA 100.63, QED 0.57
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(C)c([S@@+](C)[O-])cc2OC)s1
InChIKey: NDLSBKCTPJLMSC-GDLZYMKVSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 432.53, ALogP 3.22, HBA 8, HBD 1, PSA 109.29, QED 0.6
Compound (SMILES): Cn1ncc2cc(C#CCN3CCC(Cc4ccccc4)CC3)ccc21
InChIKey: UHAINNSFIDRLQB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L-M(TK-) cell membrane coexpressing GluN1a assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 343.47, ALogP 3.88, HBA 3, HBD 0, PSA 21.06, QED 0.67
Compound (SMILES): CCN(c1ccc(OCCCCCC(=O)N[C@H](C(=O)N2C[C@@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: UCYFQJBSENISAF-RZLNUGDQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 1020.28
Compound (SMILES): CN(C)c1cc(O)c2c(c1)O/C(=C\c1ccc(O)cc1O)C2=O
InChIKey: NKBBTRUKCCIAIS-WCSRMQSCSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 313.31, ALogP 2.49, HBA 6, HBD 3, PSA 90.23, QED 0.74
Compound (SMILES): CCCCCc1c(CC=C(C)C)c(O)cc(O)c1CC=C(C)C
InChIKey: BVISFEVJSMZJBU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 8203.52 nM (pChEMBL 5.090000152587891)
Descriptors: MW 316.49, ALogP 5.85, HBA 2, HBD 2, PSA 40.46, QED 0.47
Compound (SMILES): CP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N3CCNCC3)cc2)ncc1Cl
InChIKey: PACQQPCFASXUFR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 50 mins in presence of substrate/ATP by HTRF assay
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 484.93, ALogP 3.91, HBA 7, HBD 3, PSA 99.25, QED 0.46
Compound (SMILES): O=C(CCCNc1cc(N2CCCCCC2)nc(-c2ccccn2)n1)NO
InChIKey: XDEHHKQXLFEWIM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.46, ALogP 2.62, HBA 7, HBD 3, PSA 103.27, QED 0.39
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4cccc(NS(C)(=O)=O)c4)c3n2)cc1
InChIKey: RPTGTEHIJXEKFE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 493.59, ALogP 3.14, HBA 7, HBD 3, PSA 121.25, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccnn4C4CCCC4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: RFHIMTLASCGOTR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 3.52 nM (pChEMBL 8.449999809265137)
Descriptors: MW 606.13, ALogP 6.9, HBA 9, HBD 2, PSA 115.66, QED 0.18
Compound (SMILES): CC(=O)N[C@H]1C[C@H](Nc2cc(C(C)C)nc3ccnn23)C1
InChIKey: WDOIPKCSUUDRMZ-HAQNSBGRSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 287.37, ALogP 1.93, HBA 5, HBD 2, PSA 71.32, QED 0.9
Compound (SMILES): CCc1c(C(N=[N+]=[N-])c2cc(C)cc(C)c2)nc(SC(C)C)[nH]c1=O
InChIKey: YTIVTUOPMNUJHI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as assessed as inhibition of biotin deoxyuridine triphosphate incorporation into protein
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 357.48, ALogP 4.85, HBA 4, HBD 1, PSA 94.51, QED 0.26