lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCOc1ccc(Cl)cc1NCc1cc2[nH]ccc2cc1Cl
InChIKey: FCVSKIJVYDAFDD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Binding affinity to Nurr1 LBD (unknown origin) assessed as dissociation constant by Isothermal titration calorimetry
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 378.3, ALogP 5.03, HBA 3, HBD 2, PSA 40.29, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c2c(=O)n(Cc3ccccc3OC(F)(F)F)c(C)nc12
InChIKey: TUQNXIQURRVRBT-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 553.32, ALogP 5.62, HBA 7, HBD 2, PSA 106.34, QED 0.31
Compound (SMILES): Cn1cncc1Cn1c([C@H]2CC23CCN(c2nc(OCc4ccc(Cl)cc4F)ncc2F)CC3)nc2ccc(C(=O)O)cc21
InChIKey: JRPGLWPDAXUJCP-JOCHJYFZSA-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 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 620.06, ALogP 5.59, HBA 9, HBD 1, PSA 111.19, QED 0.24
Compound (SMILES): CN1CCC(N(CCCC#N)C(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: ZCFKJUKYINQBKY-UGCAPWQASA-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 523.6, ALogP 0.26, HBA 12, HBD 3, PSA 171.58, QED 0.36
Compound (SMILES): Cc1ccncc1-c1cc2c(Nc3ccc(S(C)(=O)=O)cc3)ncnc2s1
InChIKey: NERZAMCFKOTSPJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 396.5, ALogP 4.21, HBA 7, HBD 1, PSA 84.84, QED 0.56
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@@H](OC)C2)s1
InChIKey: QNVONBKAAGVHMX-OLZOCXBDSA-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 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 475.96, ALogP 4.16, HBA 9, HBD 1, PSA 108.35, QED 0.51
Compound (SMILES): O=C(O)Cc1c(C(=O)N2CCC(Oc3ccc(Cl)cc3F)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: KHVFWDBSAQJFSF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in African green monkey COS7 cells co-expressing G-protein in presence of CP55940 by IP3 assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 602.88, ALogP 6.95, HBA 5, HBD 1, PSA 84.66, QED 0.25
Compound (SMILES): CCN1CCC(CN(C(=O)[C@@H]2CCN(Cc3ccccc3)C2)c2ccc([As](O)O)cc2)CC1
InChIKey: LXEHZSWUYHSECE-HSZRJFAPSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of human PKM2 assessed as ATP production incubated for 10 mins by Celltiter-glo luminescent analysis
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 513.51
Compound (SMILES): Clc1cccc(-c2nnc(-c3ccnc(-c4ccccc4)c3)o2)c1
InChIKey: SRYWKHYHULAEMS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM-1 (unknown origin)
Measurement: IC50 = 17010 nM (pChEMBL 4.769999980926514)
Descriptors: MW 333.78, ALogP 5.12, HBA 4, HBD 0, PSA 51.81, QED 0.52
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(C(=O)NC4CCC(C(=O)NCCO)CC4)cc1F)(C3)C2
InChIKey: MIOXLSPJMAVKFC-CNNOMXIDSA-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 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 528.67, ALogP 4.09, HBA 4, HBD 5, PSA 119.56, QED 0.37
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4cn[nH]c4)c[nH]c3n1)CN(C)CC2
InChIKey: BRGXUUSZQHEFPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 573.68, ALogP 4.08, HBA 9, HBD 4, PSA 144.16, QED 0.22
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(Cl)c([S+](C)[O-])cc2OC)s1
InChIKey: AJGOMNNOWHYVBQ-UHFFFAOYSA-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 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 452.95, ALogP 3.57, HBA 8, HBD 1, PSA 109.29, QED 0.57
Compound (SMILES): O=c1[nH]cnc2c(Sc3ccccc3COCP(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
InChIKey: ACUPTKYGKGZJPD-UHFFFAOYSA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 367.32, ALogP 2.05, HBA 5, HBD 4, PSA 128.3, QED 0.49
Compound (SMILES): COc1cc(CCNC(=O)C[C@@H](C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)c2ccc(SC)cc2)c([N+](=O)[O-])cc1OC
InChIKey: NSQDZNUNHKIWLF-FSCSNSASSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human recombinant P-gp ATPase activity in isolated membranes incubated in presence of verapamil by firefly luciferase based luminescence analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 741.22, ALogP 6.27, HBA 12, HBD 2, PSA 172.76, QED 0.11
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)CCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: GXGXHUBBPQYQFO-DSTYWPJMSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Inhibition of [125I]-VEGF-A165 binding to NPR1 (unknown origin) transfected in HUVECs incubated for 2 hrs by plate reader analysis
Measurement: IC50 = 14990 nM (pChEMBL 4.820000171661377)
Descriptors: MW 627.74, ALogP 4, HBA 8, HBD 6, PSA 194.32, QED 0.05
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@@]23CCOC3)s1
InChIKey: UWCXTCFPTHUBGA-JTSKRJEESA-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 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 487.97, ALogP 4.17, HBA 9, HBD 1, PSA 108.35, QED 0.52
Compound (SMILES): CCOC(=O)c1nc(Nc2cccc(C)c2C)c2c(C)noc2n1
InChIKey: QXWJITRHRQVNLV-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 326.36, ALogP 3.46, HBA 7, HBD 1, PSA 90.14, QED 0.73
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)c2ccc(C)s2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: XYMQVELLPKEVTF-ZLSQYAPRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 761.89, ALogP 6.99, HBA 11, HBD 1, PSA 139.29, QED 0.11
Compound (SMILES): COC(=O)C(Cc1c[nH]cn1)NC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIKey: FCGVFJQTWYBUCE-XJDOXCRVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 552.06, ALogP 3.81, HBA 9, HBD 2, PSA 127.15, QED 0.34
Compound (SMILES): COc1ccc(OC)c2c1sc1nnc(NC(=O)c3ccc(Cl)cc3)n12
InChIKey: XGNPEMNTGYOWBT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 388.84, ALogP 3.87, HBA 7, HBD 1, PSA 77.75, QED 0.57
Compound (SMILES): O=C(NCc1cn(-c2cc(Cl)ccn2)nn1)c1cc(-c2cccc3cc[nH]c23)ccc1Cl
InChIKey: NACIYVIECUENOL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at mouse P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced receptor pore formation by propidium iodide dye uptake based fluorescence analysis
Measurement: IC50 = 350.8 nM (pChEMBL 6.460000038146973)
Descriptors: MW 463.33, ALogP 5.05, HBA 5, HBD 2, PSA 88.49, QED 0.38
Compound (SMILES): CC(Cc1ccccc1)N1CC2(CC(=O)N(c3ccc(F)cc3)C2)C1
InChIKey: OQECTQRNJVZZQP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane at 1 uM by liquid scintillation counting analysis relative to control
Measurement: Ki = 180.6 nM (pChEMBL 6.739999771118164)
Descriptors: MW 338.43, ALogP 3.5, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc(N2CCNCC2)cc1
InChIKey: OLMCTBIGPYQFIH-XCVCLJGOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate incubated for 15 mins by spectrophotometric assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 360.38, ALogP 4.01, HBA 3, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): Cc1ccc(N2CCN(C(=S)SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: HCIXIBGWGBUVHF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 464.64, ALogP 2.42, HBA 6, HBD 2, PSA 95.74, QED 0.66
Compound (SMILES): Clc1ccc(-c2nc3ccccn3c2-c2cccn2Cc2ccc(Cl)c(Cl)c2)cc1
InChIKey: PTDIKUYYVZZQMP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 452.77, ALogP 7.48, HBA 3, HBD 0, PSA 22.23, QED 0.28
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1
InChIKey: CDNPRSQRWQJKGV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 320.43, ALogP 5.23, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): Cc1n[nH]cc1-c1ccc(-c2ccc(C(F)(F)F)cc2)c(C(=O)NC(C(=O)N(C)C)c2cccc(C(F)(F)F)c2)c1
InChIKey: HDBLIQULMFJNBY-UHFFFAOYSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 574.53, ALogP 6.65, HBA 3, HBD 2, PSA 78.09, QED 0.25
Compound (SMILES): Cc1nc2nc(C)c(C[C@@H]3CCN(c4ccc(-c5ccc(CN6CCOCC6)nn5)cc4)C3)c(C)n2n1
InChIKey: JSPHUCXIVVLIOX-QFIPXVFZSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of MCT4 in human SK-BR-3 cells assessed as inhibition of lactate efflux incubated for 4 hrs by automated microplate reader analysis
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 498.64, ALogP 3.41, HBA 9, HBD 0, PSA 84.57, QED 0.4
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC1=O
InChIKey: RZQCPOYNVCROHL-WNODGANGSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1726.94
Compound (SMILES): COc1ccc2c(c1OC)O/C(=C\c1ccc(O)cc1O)C2=O
InChIKey: VLNXUKDTZCLKMS-AUWJEWJLSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.29, ALogP 2.73, HBA 6, HBD 2, PSA 85.22, QED 0.85
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)NC3CC3)cnn12
InChIKey: LRMLORNGXXFFSL-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to human wild type TYK2 JH2 domain (G556/D888) expressed in mammalian expression system
Measurement: Kd = 0.099 nM (pChEMBL 10)
Descriptors: MW 434.44, ALogP 2.09, HBA 9, HBD 3, PSA 118.24, QED 0.43
Compound (SMILES): O=C(CCCCCCN1CCC(NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)CC1)NO
InChIKey: MITQRBJVRKGNGT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) preincubated for 20 mins followed by [gamma-33P]ATP addition measured after 120 mins in presence of ATP by Hot-SpotSM kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 492.53, ALogP 2.59, HBA 6, HBD 5, PSA 139.45, QED 0.19
Compound (SMILES): Fc1ccc(COc2ccc(CNCc3cccnc3)cc2)cc1
InChIKey: KZMTXBOZUDEVCC-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of wild-type Mycobacterium tuberculosis Eis expressed in Escherichia coli BL21(DE3) cells incubated for 5 mins by Ellman's method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 322.38, ALogP 4.09, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): N#Cc1ccc(Nc2ncc(C(N)=O)c(Oc3ccc(-c4ccc(C#N)cc4)cc3Cl)n2)cc1
InChIKey: TWAWZVTXFGWRFO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase using DNA/RNA as substrate incubated for 40 mins by Pico-green dye based spectrofluorometric analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 466.89, ALogP 5.18, HBA 7, HBD 2, PSA 137.71, QED 0.4
Compound (SMILES): O=c1[nH]c(C2CCN(Cc3ccccc3)CC2)nc2ccc([N+](=O)[O-])cc12
InChIKey: QGIOXXTWYFDAQV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 364.4, ALogP 3.21, HBA 5, HBD 1, PSA 92.13, QED 0.57
Compound (SMILES): CCCC(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(F)cccc2Cl)cc1F
InChIKey: VGYUDEVTOVZHBC-JTQLQIEISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH in MOLM-13 AML cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 464.82, ALogP 5.94, HBA 3, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): OCCN1CCN(c2cccc3c2ccn3Cc2cccc(F)c2)CC1
InChIKey: YBQGTOFDYUCHHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in cryopreserved HEK293 cell membranes incubated for 60 mins by microbeta liquid scintillation counting method
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 353.44, ALogP 2.94, HBA 4, HBD 1, PSA 31.64, QED 0.77
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc(C)cc2C)s1
InChIKey: RTQPRIAVWVLVJB-UHFFFAOYSA-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 354.44, ALogP 3.79, HBA 6, HBD 1, PSA 77, QED 0.77
Compound (SMILES): O=c1[nH]cccc1-c1cn(-c2cc(Cl)cc(OCc3nccn3C(F)F)c2)c(=O)n(-c2cccnc2)c1=O
InChIKey: LFOYOVFWQBHENZ-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 using [NH2-C(EDANS)VNSTQSGLRK(DABCYL)M-COOH] FRET peptide as substrate pre-incubated for 20 mins followed by substrate addition enzyme activity measured every 5 mins for 120 mins by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 538.9, ALogP 3.56, HBA 9, HBD 1, PSA 116.8, QED 0.34
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@@H](F)C[C@@H]3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: AUMBLLOUWYMBSQ-QCENPCRXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as induction of PD-L1 dimerization incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 643.11, ALogP 7.11, HBA 7, HBD 1, PSA 101.25, QED 0.2
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H](C(N)=O)CS2
InChIKey: RHDRZFXISWDZNM-FGQYDPOTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R stably expressed in human Flp-In-293 cells assessed as cAMP accumulation incubated for 45 mins in presence of IBMX by Lance Ultra cAMP assay
Measurement: EC50 = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 944.09, ALogP 0, HBA 10, HBD 12, PSA 324.06, QED 0.04
Compound (SMILES): Cl.Clc1cccc(Cn2ccc3c(NC[C@@H]4CCCN4)nc4ccccc4c32)c1
InChIKey: VXOYXYHMMMZHQB-FERBBOLQSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT-6 receptor expressed in HEK293 cell membranes assessed as inhibition constant measured after 1 hr by microplate reader analysis
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 390.92, ALogP 5.06, HBA 4, HBD 2, PSA 41.88, QED 0.5
Compound (SMILES): N#Cc1cccc(-c2n[nH]cc2C(=O)N[C@@H](CC(N)=O)c2ccccc2)c1
InChIKey: SIWSNDFKSSBNSD-KRWDZBQOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to biotinylated human DCAF1 (1038 to 1400 residues) expressed in baculovirus infected in Sf9 insect cells assessed as dissociation constant measured for 60 secs by SPR analysis
Measurement: Kd = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.39, ALogP 2.29, HBA 4, HBD 3, PSA 124.66, QED 0.62
Compound (SMILES): CCN(CC)C(=O)C1CCN(C(=O)c2ccc(NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)c(F)c2)CC1
InChIKey: GTNXTFXUNODRGS-XQPBXVTESA-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 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 526.7, ALogP 5.42, HBA 3, HBD 2, PSA 81.75, QED 0.52
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)OC)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIKey: OUEJODSMKWAJSK-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of fluorescein-labeled kinase tracer from His-TVMV-TYK2 JH2 (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 413.4, ALogP 0.96, HBA 11, HBD 3, PSA 158.07, QED 0.53
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@]3(C)O
InChIKey: YSLVYCWXAPPBIQ-ZCGZUOIRSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293T cells by CRE-driven luciferase reporter assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 422.61, ALogP 3.84, HBA 4, HBD 4, PSA 97.99, QED 0.55
Compound (SMILES): O=C1CC2(CN(CCC3CCCCC3)C2)CN1c1ccc(F)cc1
InChIKey: XSZVLSMBNYBDEN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane at 1 uM by liquid scintillation counting analysis relative to control
Measurement: Ki = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 330.45, ALogP 3.83, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): Cc1ccc(Sc2cc(C(=O)N3Cc4ccc(OCCC[N+](C)(C)C)cc4C3)ccc2O)cc1C.O=C([O-])C(F)(F)F
InChIKey: KYFFMKAIWPLJQC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity HSP90alpha (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 491.68, ALogP 5.79, HBA 4, HBD 1, PSA 49.77, QED 0.32
Compound (SMILES): O=C(O)COc1cc2c(cc1F)C1(NC(=O)NC1=O)c1cc(F)ccc1-2
InChIKey: OISDOPRQFQUOJX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of C-terminal 6His-tagged human recombinant AKR1B1 expressed in Escherichia coli BL21-CodonPlus competent cells using methyl glyoxylate as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 360.27, ALogP 1.49, HBA 4, HBD 3, PSA 104.73, QED 0.72
Compound (SMILES): N[C@@H]1c2ccccc2C[C@]12CC[C@H](c1cnc3c(N4CCCc5ncccc54)n[nH]c3n1)CC2
InChIKey: PMITYQZBIURPCT-ZVNQEMBASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by electrophysiological analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 451.58, ALogP 4.73, HBA 6, HBD 2, PSA 96.61, QED 0.46
Compound (SMILES): CNC[C@@H]1C[C@H](c2ccc(OC(F)(F)F)cc2)N1Cc1ccccc1OC(F)(F)F
InChIKey: UTFZYZHNIWJQEY-DOTOQJQBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes preincubated for 30 mins followed by NADPH addition by LC/MS/MS analysis
Measurement: IC50 = 15790 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.38, ALogP 5.02, HBA 4, HBD 1, PSA 33.73, QED 0.62
Compound (SMILES): COCCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c2c(Cl)cccc21
InChIKey: LTBGTIMITQYJCC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Pore Permeation Assay: Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor. A HEK293 cell over expressing human P2X7 was harvested using HQTase reagent to detach the cells from T75 cm flask. The harvested cells are centrifuged @ 1200 rpm for 5 min at room temperature. The viability of cells was determined by Trypan blue dye and the cells are plated @ 10,000 cell/well in 50 ul volume in a 384W BD Poly lysine coated plate and incubated overnight at 37 C. After overnight incubation, the culture medium was replaced with 35 ul/well assay buffer (5 mM KCl, 0.1 mM CaCl2, 5 mM Glucose, 10 mM HEPES buffer pH7.4 containing 125 mM NaCl. The serial dilution of compounds was performed using Bravo liquid handling instrument and the compounds were added using Bravo to the cell assay plate starting at 2.5 uM with three dilutions for 10 points. The positive control inhibitor compound was added to column 23. The plate was shaken slowly on a plate shaker for 10 seconds. The cells were incubated with the compound for 20 minutes at room temperature. After the incubation period, YO PRO dye (1 uM) along with BzATP (10 uM) were added to cells at 10 ul/well. The plate was centrifuged at 1000 rpm for 5 seconds and incubated at room temperature for 30 minutes. The uptake of YO PRO dye into the cells was measured using Envision Fluorescence plate reader instrument (Perkin Elmer).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.84, ALogP 3.6, HBA 5, HBD 1, PSA 61.72, QED 0.7
Compound (SMILES): CCn1c2ccc(CC3CC3)cc2c2cc(C(=O)N[C@H](COC)c3ccc(S(=O)(=O)CC)cc3)ccc21
InChIKey: ORHGVCVUBYEGQH-HHHXNRCGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD (265 to 507 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 1 hr FRET assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 518.68, ALogP 5.68, HBA 5, HBD 1, PSA 77.4, QED 0.29
Compound (SMILES): Oc1cc(F)ccc1CNc1ncccc1-c1ncon1
InChIKey: PKBBIWJHJGYQOB-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Binding affinity at Caspase 6 (1 to 293) C163A mutant (unknown origin) expressed in Escherichia coli BL21-Gold (DE3) by SPR response measured
Measurement: Kd = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 286.27, ALogP 2.59, HBA 6, HBD 2, PSA 84.07, QED 0.77
Compound (SMILES): CC1(COc2ccc(Nc3ncc(C(F)(F)F)c(N4CCOCC4)n3)cc2)COC1
InChIKey: WBFWMOVUXZOFPL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin)
Measurement: IC50 = 339.5 nM (pChEMBL 6.46999979019165)
Descriptors: MW 424.42, ALogP 3.49, HBA 7, HBD 1, PSA 68.74, QED 0.76
Compound (SMILES): CC(=O)N1CC[C@@H](c2ccc(F)c(F)c2)[C@H](NC(=O)c2cc3c(s2)OCCn2ncc(Br)c2-3)C1
InChIKey: OSZRXSFATSCQMK-IFXJQAMLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 551.41, ALogP 4.18, HBA 6, HBD 1, PSA 76.46, QED 0.53
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2ccn(Cc3cccc(Br)c3)c(=O)c2)nc(N)n1
InChIKey: BIQKJEIDVXBBNT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells assessed as inhibition of NECA-induced cAMP accumulation pretreated for 30 mins followed by NECA induction by GloSensor assay
Measurement: IC50 = 398.2 nM (pChEMBL 6.400000095367432)
Descriptors: MW 472.35, ALogP 4.55, HBA 6, HBD 1, PSA 97.59, QED 0.47
Compound (SMILES): CCCCCOc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OC)c3CN1CC2
InChIKey: FBROEXNVPDFFCE-IBGZPJMESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor assessed as inhibition constant
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 383.49, ALogP 4.33, HBA 5, HBD 2, PSA 62.16, QED 0.73
Compound (SMILES): Cn1ncc2c(NC(C3CC3)C3CC3)nc(NCC(N)c3ccccc3)nc21
InChIKey: GQCAGQNGTGMRNF-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 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 377.5, ALogP 3.08, HBA 7, HBD 3, PSA 93.68, QED 0.56
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(C(=S)SCC(=O)N3CCN(S(C)(=O)=O)CC3)CC2)n1
InChIKey: KOBDMZOFSXEFLG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal GST-fused full-length human PI3Kalpha (1 to 1068 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 726.86, ALogP 1.24, HBA 14, HBD 0, PSA 142.36, QED 0.31
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(C)=O)c(F)c3)c2cc1OC
InChIKey: YAWBVLFFENLWQK-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 356.35, ALogP 4.14, HBA 5, HBD 1, PSA 69.68, QED 0.74
Compound (SMILES): O=C1CCC(NC(=O)Cc2ccccc2)C(=O)N1
InChIKey: OQGRFQCUGLKSAV-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 246.27, ALogP 0.15, HBA 3, HBD 2, PSA 75.27, QED 0.75
Compound (SMILES): O=C(Nc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1cccc(C(F)(F)F)n1
InChIKey: YMEFWDUFQSXCFI-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST-tagged recombinant human IRAK4 expressed in baculovirus infected Hi-5 cells using biotinylated-Ahx-KKARFSRFAGSSPSQASFAEPG peptide as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 536.51, ALogP 3.69, HBA 6, HBD 1, PSA 100.43, QED 0.42
Compound (SMILES): COc1ccc2c(-c3ccc(OCCCCO)c(C)c3)ccnc2c1
InChIKey: DHDBIHXRAZQSIF-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 337.42, ALogP 4.37, HBA 4, HBD 1, PSA 51.58, QED 0.65
Compound (SMILES): O=C(Nc1cccc2ncn([C@@H]3C[C@H]3c3ccccc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: GTUCBJRRATVULJ-MGPUTAFESA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 466.32, ALogP 5.39, HBA 5, HBD 2, PSA 84.22, QED 0.42
Compound (SMILES): CC(=O)Nc1c[nH]c2c(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cccc12.Cl
InChIKey: VWNRJPNXHGIHRN-CJEIKORLSA-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 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 542.64, ALogP 3.19, HBA 6, HBD 5, PSA 126.92, QED 0.34
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(NC4CCS(=O)(=O)CC4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: HGVSVCAZEMPVJS-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 = 410.6 nM (pChEMBL 6.389999866485596)
Descriptors: MW 586.12, ALogP 4.21, HBA 11, HBD 4, PSA 151.74, QED 0.24
Compound (SMILES): COc1cc2ccc(Cn3ccnc3)cc2cc1F
InChIKey: VLBVQPUHALRCDO-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 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 256.28, ALogP 3.23, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CN(C(=O)C(C)(C)C)C2(C)C
InChIKey: SGIOAGKDCFXCOV-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 447.58, ALogP 4.47, HBA 5, HBD 1, PSA 74.35, QED 0.63
Compound (SMILES): COc1ccc(O)c(-c2n[nH]c(=S)n2CCc2ccc(OCc3ccccc3)cc2)c1
InChIKey: YHOOPYRVNQKCAD-UHFFFAOYSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Binding affinity to VIM-1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 433.53, ALogP 5.14, HBA 6, HBD 2, PSA 72.3, QED 0.38
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)N1CCc2ccccc2C1
InChIKey: MTNRCYISKKLLEV-AWEZNQCLSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT8
Assay: Activation of Nln (unknown origin) using Mca-Pro-Leu-Gly-Pro-D-Lys(DNP)- OH as substrate preincubated for 10 mins followed by substrate addition measured for 20 mins by fluorescence based assay
Measurement: EC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 270.34, ALogP 0.86, HBA 3, HBD 2, PSA 75.01, QED 0.87
Compound (SMILES): Cc1ccc(C)c(N2CCN(c3ccc(C(=O)O)cc3NC(=O)c3ccc(Cl)cc3)CC2)c1
InChIKey: BQXRGKXBCYCKLD-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Binding affinity to CRM1 (unknown origin) assessed as inhibition of CRM1 binding to IAF-conjugated NES PKI by measuring dissociation constant in the presence of RanGTP by competitive MST analysis
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 463.97, ALogP 5.23, HBA 4, HBD 2, PSA 72.88, QED 0.54
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4ccc5c(c4)N(S(C)(=O)=O)CCC5)c3n2)cc1
InChIKey: GASIKXRQOWPSGS-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 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 533.66, ALogP 3.48, HBA 7, HBD 2, PSA 112.46, QED 0.38
Compound (SMILES): COc1cccc(CNc2nc(Cl)nc3c2ncn3C[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@H]23)c1
InChIKey: HPFGWBZKRNOLEC-SZVRAQGESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta (unknown origin) assessed as inhibition constant by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 415.88, ALogP 2.09, HBA 8, HBD 3, PSA 105.32, QED 0.53
Compound (SMILES): CC(C)Sc1cc2c(=O)n(CC(=O)N[C@H]3C[C@@](C)(O)C3)nc(C(C)C)n2c1
InChIKey: MBIFVPCZKPWCHA-XVDXERDNSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in Il-1beta production preincubated for 0.5 hrs followed by LPS treatment for 3.5 hrs and further addition of ATP measured after 45 mins
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 392.53, ALogP 2.15, HBA 7, HBD 2, PSA 88.63, QED 0.74
Compound (SMILES): CS(=O)(=O)Nc1cccc(-n2cnc3ccc(-c4ccc(NC(=O)NCCN5CC(F)(F)C5)cc4)cc32)c1
InChIKey: BCSFOSMJSUMXSP-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 = 10 nM (pChEMBL 8)
Descriptors: MW 540.6, ALogP 4.14, HBA 6, HBD 3, PSA 108.36, QED 0.31
Compound (SMILES): CCOC(=O)C1Cc2nc(-c3ccc(F)c(C(F)(F)F)c3)n(-c3ccnc(N[C@@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: NJDOTNDYLDZVQF-MUMRKEEXSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 65.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 586.59, ALogP 4.58, HBA 8, HBD 1, PSA 102.24, QED 0.32
Compound (SMILES): COc1cc2c(=O)n(-c3cccc(N(C)C)c3)cc(C(=O)N3CCC(F)CC3)c2cc1OC1CCCC1
InChIKey: YZXTUTSUNOGURT-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 507.61, ALogP 4.96, HBA 6, HBD 0, PSA 64.01, QED 0.47
Compound (SMILES): Oc1ccc(CCn2c(-c3cc(-c4ccccc4)ccc3O)n[nH]c2=S)c(O)c1
InChIKey: ORQAFKKCZYIMCX-UHFFFAOYSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Binding affinity to VIM-1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 405.48, ALogP 4.63, HBA 6, HBD 4, PSA 94.3, QED 0.36
Compound (SMILES): Cn1cc(-c2ccc(CNc3cc(-c4cnc5cc(OCCN6CCC(C)(C#N)CC6)ccn45)ncn3)cc2)cn1
InChIKey: ZPFXWSKRKHZIGJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (delta 560 to 576 residues) deletion/V654A double mutant autophosphorylation at Y703 in human GIST-430/654 harboring KIT (delta560 to 576 residues) deletion mutation and V654A point mutation incubated for 45 mins by Luminex-based bead assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 547.67, ALogP 4.81, HBA 10, HBD 1, PSA 109.19, QED 0.28
Compound (SMILES): CCCc1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)ccc1-c1ccnn1C.Cl
InChIKey: XGGSSFBKWIEITQ-ADMBKAPUSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 438.52, ALogP 4.19, HBA 4, HBD 2, PSA 58.95, QED 0.61
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CCN(C(=O)C(C)(C)C)C2(C)C
InChIKey: JZQBQNHRRMSAQI-QGZVFWFLSA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 461.61, ALogP 4.52, HBA 5, HBD 1, PSA 74.35, QED 0.61
Compound (SMILES): c1ccc2c(c1)CN(CCCc1ccc3c(c1)OCCO3)C2
InChIKey: GNYWJQAZHHRWEN-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 295.38, ALogP 3.41, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): Cc1ccc(-c2cc(-c3ccn(Cc4ccc(C(=O)NO)cc4)n3)ccn2)c(F)c1
InChIKey: AVFRFERRHSJPDJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 402.43, ALogP 4.23, HBA 5, HBD 2, PSA 80.04, QED 0.39
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(CN4CC5CC4CN5)cc3OC)c12
InChIKey: UVNIRWOVAHNAIB-UHFFFAOYSA-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 436.56, ALogP 2.22, HBA 9, HBD 3, PSA 106.15, QED 0.44
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(CCc2ccccc2)cc1.[I-]
InChIKey: BQOJNFFBGBVUFT-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) expressed in SH-EP1 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 1249 nM (pChEMBL 5.900000095367432)
Descriptors: MW 326.5, ALogP 4.73, HBA 1, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): CN(C)CCOc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c(C(=O)NCc2ccccc2OC(F)(F)F)c1
InChIKey: WNVYQXBPGRFAMI-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 586.39, ALogP 5.72, HBA 6, HBD 3, PSA 100.13, QED 0.28
Compound (SMILES): NCCNc1ccnc2cc(Br)ccc12
InChIKey: VSVWPPDVRJJNBA-UHFFFAOYSA-N
Target: Fermitin family homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AC1
Assay: Inhibition of His6-tagged KIND2 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 266.14, ALogP 2.37, HBA 3, HBD 2, PSA 50.94, QED 0.9
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2ccccc2C)o1
InChIKey: RSUQZSDGZIEYDY-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 556.63, ALogP 4.39, HBA 10, HBD 3, PSA 155.12, QED 0.2
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cc(F)ccc4F)c3)nc3c2cnn3C2CC(C)(C)OC(C)(C)C2)n[nH]1
InChIKey: UKSUTRFTRYQMRC-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 = 511.2 nM (pChEMBL 6.289999961853027)
Descriptors: MW 650.13, ALogP 7.31, HBA 9, HBD 4, PSA 134.67, QED 0.14
Compound (SMILES): COc1cc(N2CCC(N3CC(C(C)(C)O)C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIKey: QHHCYUJPZBJVBN-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 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 709.63, ALogP 5.91, HBA 11, HBD 3, PSA 128.63, QED 0.18
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(NCCCCCCCC(=O)NO)c12
InChIKey: BFUXWMZIYXYZST-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 466.54, ALogP 4.65, HBA 8, HBD 4, PSA 138.19, QED 0.14
Compound (SMILES): C/C=C(\C)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O
InChIKey: UDDAYZDRPUNEAO-RMHLNKJASA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Binding affinity to N-terminal His-tagged recombinant human AF9 YEATS domain (1 to 138 residues) expressed in Escherichia coli 2(DE3)pLysS cells assessed as dissociation constant by ITC assay
Measurement: Kd = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 1415.62
Compound (SMILES): CCCCn1c(CC2(CC)OCCc3c2[nH]c2c(CC)cccc32)n[nH]c1=S
InChIKey: RGOHGAZFNVEKGO-UHFFFAOYSA-N
Target: Hepatitis C virus NS5B RNA-dependent RNA polymerase (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q8JXU8
Assay: Inhibition of Hepatitis C virus NS5B polymerase
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 398.58, ALogP 5.21, HBA 4, HBD 2, PSA 58.63, QED 0.54
Compound (SMILES): CC(C)Cc1nc2cc(O)c(O)c(O)c2c(=O)n1-c1ccc(Br)cc1F
InChIKey: KVIMNSGFJXLOGD-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 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 423.24, ALogP 3.6, HBA 6, HBD 3, PSA 95.58, QED 0.56
Compound (SMILES): COc1cccc(CNCC(O)Cn2c3ccccc3c3ccccc32)c1
InChIKey: XTNGDSBNZBRBCD-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 360.46, ALogP 3.95, HBA 4, HBD 2, PSA 46.42, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(NC(=O)c5ccc(Cl)cc5)cc4)ccc3n1Cc1cccc(Br)c1)CC2
InChIKey: AJRMTEHSCKSHDD-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 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 735.08, ALogP 9.24, HBA 5, HBD 1, PSA 72.8, QED 0.17
Compound (SMILES): Cc1cc(CN2CCN(CCNC3C=CC([N+](=O)[O-])c4nonc43)CC2)ccc1-c1cccc(C(=O)Nc2ccccc2CC(=O)O)c1
InChIKey: GVSKLPQCBRNLSP-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of succinate response by cAMP assay
Measurement: IC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 651.72, ALogP 4.26, HBA 10, HBD 3, PSA 166.97, QED 0.11