lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1c(Cc2ccccc2)c(-c2cc(Cl)nc(N)n2)nn1C
InChIKey: NALXXNKKJKLKPT-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human soluble adenylyl cyclase assessed as reduction in cAMP levels in the presence of alpha-32p labeled ATP by biochemical assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 357.8, ALogP 2.49, HBA 7, HBD 1, PSA 95.92, QED 0.57
Compound (SMILES): COc1ccc(OC)c(/C=C2/N=C(c3ccccc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)c1
InChIKey: MTCFRUCNMWCOMS-RCCKNPSSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped-flow assay
Measurement: Ki = 8169.6 nM (pChEMBL 5.090000152587891)
Descriptors: MW 463.52, ALogP 3.19, HBA 6, HBD 1, PSA 111.29, QED 0.56
Compound (SMILES): CNCCC(Oc1ccc(Cl)c(F)c1)c1ccccc1
InChIKey: JFOWUHOBTRJKJR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT in HEK293 cells by Topcount scintillation analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 293.77, ALogP 4.21, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCNCc3ccccc3Cl)cccc21
InChIKey: ZQCBFXXNIMDVLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in CHO-K1 cell membranes incubated for 1 hr by scintillation counter method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 484.02, ALogP 4.29, HBA 6, HBD 2, PSA 72.36, QED 0.31
Compound (SMILES): COc1cc(NC(=O)[C@H](N)Cc2ccccc2)ccc1-c1cnco1
InChIKey: IFIQSAZEFXRZGS-MRXNPFEDSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 337.38, ALogP 2.86, HBA 5, HBD 2, PSA 90.38, QED 0.72
Compound (SMILES): CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1nccs1
InChIKey: QYBCXIBKRVGAGZ-UHFFFAOYSA-N
Target: Protein ADM2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z4H4
Assay: Antagonist activity at human AM2 expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 489.6, ALogP 3.54, HBA 6, HBD 2, PSA 104.29, QED 0.57
Compound (SMILES): O=C(NC(c1ccccc1)c1ccc(OCCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)O[C@H]1CN2CCC1CC2
InChIKey: RHBIQVWCRUUKSP-KFAUHABRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methylscopolamine from human muscarinic M3 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 696.89, ALogP 6.58, HBA 8, HBD 5, PSA 136.15, QED 0.07
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCC(=O)Nc4cccc5ncccc45)CC[C@]3(C)CC[C@]12C
InChIKey: VIVILXLMDNKNLB-YXZQVLARSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 634.82, ALogP 8.34, HBA 6, HBD 2, PSA 105.59, QED 0.33
Compound (SMILES): CC(Oc1ccc(C(F)(F)F)cc1Cl)c1cccc(C(=O)O)c1
InChIKey: REKZKWGODIWXQV-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 344.72, ALogP 5.2, HBA 2, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): COc1ccc([C@H](C)NC(=O)CSc2nc3ccc(NC(=O)c4ccc(OCCN5CCOCC5)c(C)c4OC)cc3s2)cc1
InChIKey: NTFBXCAMUASLBS-QFIPXVFZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HepG2 cells incubated for 1 hr followed by stimulation with IL-6 for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 650.82, ALogP 5.55, HBA 10, HBD 2, PSA 111.25, QED 0.18
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1OC(C(=O)NO)C(C)C
InChIKey: ZTYHIBVAHSWEEK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide-AMC as substrate incubated for 1 hr by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.47, ALogP 3.62, HBA 7, HBD 2, PSA 96.81, QED 0.45
Compound (SMILES): CN(C)CC1(COc2nc3c(c(N4CC5CCC(C4)N5)n2)CCN(c2cc(O)cc4cccc(Br)c24)C3)CC1(F)F
InChIKey: NENDPUNJOAYDDS-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant his-tagged KRAS G12D mutant (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of GDP-GTP exchange rate in presence of recombinant SOS1/GMPPNP incubated for 1 hr by BODIPY fluorescence assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 629.55, ALogP 4.57, HBA 8, HBD 2, PSA 76.99, QED 0.39
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3cccc(-c4cn[nH]c4)c3[nH]2)n1
InChIKey: YAXPJVUJMIAASO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of N-terminal GST-tagged recombinant human full length ASK1 expressed in baculovirus-infected Sf21 cells using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRF assay
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 412.46, ALogP 4.04, HBA 6, HBD 3, PSA 117.17, QED 0.4
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(C(F)(F)F)cc2)C1
InChIKey: HKVCIGUFJAUADG-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bak derived peptide from Bcl-2 (unknown origin) measured after 15 mins by microplate reader assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 888.97, ALogP 8.74, HBA 11, HBD 2, PSA 169.23, QED 0.09
Compound (SMILES): CCn1c(SCc2ccc(C(=O)Nc3ccccc3N)cc2)nnc1-c1ccncc1
InChIKey: NAHMIDOLNHMSPZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full-length recombinant HDAC2 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 40070 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.54, ALogP 4.49, HBA 7, HBD 2, PSA 98.72, QED 0.33
Compound (SMILES): COc1ncc(-c2cccc3c2CNC3=O)cc1NS(C)(=O)=O
InChIKey: FOCQLYDPBHECTQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by HTRF assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 333.37, ALogP 1.37, HBA 5, HBD 2, PSA 97.39, QED 0.88
Compound (SMILES): c1cnn2ncc(-c3ccnc(N4CCC5CNCC54)n3)c2c1
InChIKey: YSADRSPUCCJIAY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 307.36, ALogP 0.98, HBA 7, HBD 1, PSA 71.24, QED 0.76
Compound (SMILES): CC[C@@]1(c2ccccc2)COc2c(C(=O)NC)cc(C(=O)N[C@H]3[C@@H]4COC[C@@H]43)cc21
InChIKey: WHXNIGTVSQUAGO-UOUMEPNKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 406.48, ALogP 2.51, HBA 4, HBD 2, PSA 76.66, QED 0.8
Compound (SMILES): Cc1cc(NNS(=O)(=O)c2ccc(/N=C\c3ccc(OCCn4c([N+](=O)[O-])cnc4C)cc3)cc2)no1
InChIKey: HSGGOYNQIHGRMC-QFEZKATASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 525.55, ALogP 3.53, HBA 11, HBD 2, PSA 166.78, QED 0.17
Compound (SMILES): C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(Br)ccn3)cc2)c(C(N)=O)n1N
InChIKey: FNNWNXFWBPLQIV-KRWDZBQOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 538.41, ALogP 3.01, HBA 7, HBD 3, PSA 149.23, QED 0.32
Compound (SMILES): Cc1nc2oc(-c3ccc(Cl)cc3)nn2c(=O)c1CCN1CCN(c2ccccc2)CC1
InChIKey: PCUBQFWCZOGWKP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate by fluorescence assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 449.94, ALogP 3.68, HBA 7, HBD 0, PSA 66.88, QED 0.46
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)N2CCC(NC(=O)c3nccs3)CC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: RBMSHCIWECUGEJ-KTZPRXJKSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human proteasome subunit beta-5i chymotrypsin like activity using SUC-ANW-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 718.01 nM (pChEMBL 6.139999866485596)
Descriptors: MW 696.87, ALogP 2.98, HBA 9, HBD 4, PSA 171.36, QED 0.22
Compound (SMILES): O=C(NC1CCC1)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: KDHDGINQSSVFQL-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 383.8, ALogP 5.22, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): Cn1cc(-c2ccc3ncc(C(=O)NCc4ccc(Cl)cc4)n3c2)cn1
InChIKey: CAUSWAWMBJPGFP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 (130 to end residues) using ERMRPRKRQGSVR as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 365.82, ALogP 3.32, HBA 5, HBD 1, PSA 64.22, QED 0.6
Compound (SMILES): CN(C)c1ccc2c(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ncnc2c1
InChIKey: AYPSNMAIUMVVLO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in Sf9 insect cells using poly(Glu,Tyr) as substrate incubated for 20 mins by ATP Kinase Glo assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 467.45, ALogP 6.15, HBA 5, HBD 2, PSA 79.38, QED 0.37
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c3C(C1)C2.Cl.Cl
InChIKey: LHQXPUBCLBHTOQ-NLLOFFCTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine as substrate by DTNB-reagent based Ellman's method
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 584.21, ALogP 7.41, HBA 4, HBD 4, PSA 95.83, QED 0.1
Compound (SMILES): N#Cc1cnc(NCc2cnccc2C(F)(F)F)cc1NC[C@H]1C[C@@H](O)C1
InChIKey: JTFXUGXTGVGJAZ-VDISTLRHSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 377.37, ALogP 3.16, HBA 6, HBD 3, PSA 93.86, QED 0.72
Compound (SMILES): COC[C@@H](C)n1c(C2CCOCC2)nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c21
InChIKey: HYPXHDJBILNWLI-CQSZACIVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 450.54, ALogP 4.97, HBA 8, HBD 0, PSA 84.43, QED 0.41
Compound (SMILES): CCOC(=O)c1ccccc1-c1csc2cnc(Nc3ccc(N4CCN(CC)CC4)cc3)nc12
InChIKey: RMTRCYWRGWQAQK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 1645 nM (pChEMBL 5.78000020980835)
Descriptors: MW 487.63, ALogP 5.42, HBA 8, HBD 1, PSA 70.59, QED 0.35
Compound (SMILES): Cc1cc(C(=O)N(CC(c2ccccc2)c2ccccc2)C(C)C#N)cn(C)c1=O
InChIKey: HGEYBNIOHKEYAV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 399.49, ALogP 3.88, HBA 4, HBD 0, PSA 66.1, QED 0.63
Compound (SMILES): COCCCC/C(=N\OCCN)c1ccc(Cl)c(F)c1
InChIKey: LMADFINIDMHLKH-NBVRZTHBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT in HEK293 cells by Topcount scintillation analysis
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 302.78, ALogP 2.98, HBA 4, HBD 1, PSA 56.84, QED 0.43
Compound (SMILES): O=C(Cc1cc2ccccc2[nH]1)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: KBBLFMBCCQYUGI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 358.4, ALogP 3.01, HBA 4, HBD 2, PSA 79.78, QED 0.59
Compound (SMILES): Oc1cccc(CN(CCN2CCCCC2)CC2(c3ccccc3F)CCCC2)c1Cl
InChIKey: SPLAGSADAYKUMA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant His-tagged ERalpha LBD (307 to 554 residue) (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.02, ALogP 5.98, HBA 3, HBD 1, PSA 26.71, QED 0.54
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(-n3ccnn3)cc2)cc1
InChIKey: HXGIUWBVVAWDHD-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.54, ALogP 3.23, HBA 8, HBD 2, PSA 103.77, QED 0.45
Compound (SMILES): COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(I)cc2)o1
InChIKey: RMQFGLWNVAISNI-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 467.29, ALogP 4.08, HBA 6, HBD 1, PSA 77.25, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cccc(-c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c23)c1
InChIKey: SAGAICSJEYDLRC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 463.5, ALogP 5.01, HBA 5, HBD 3, PSA 114.51, QED 0.29
Compound (SMILES): COC(=O)c1cccc(COc2ccc(N3CCOCC3)cc2)c1
InChIKey: JDTVBBKGCUNDOW-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 327.38, ALogP 2.89, HBA 5, HBD 0, PSA 48, QED 0.79
Compound (SMILES): CCOCc1ccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: FJBRFROBVSFYAH-RUYXUALKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 419.55, ALogP 3.33, HBA 5, HBD 1, PSA 84.52, QED 0.74
Compound (SMILES): COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(N4CCC(C(=O)O)CC4)CC3)cc12
InChIKey: GUVGQRABQXNJRS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using Ulight-labeled substrate measured after 1.5 hrs by TR-FRET LANCE method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 449.53, ALogP 5.11, HBA 4, HBD 2, PSA 78.45, QED 0.57
Compound (SMILES): CCC(C)C(NC(=O)Cn1cccc(NC(=O)Oc2ccccc2)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: QMPTUEYRPRBNMC-UHFFFAOYSA-N
Target: Probable periplasmic serine endoprotease DegP-like (SINGLE PROTEIN), Chlamydia trachomatis
UniProt: P18584
Assay: Inhibition of recombinant ctHtrA serine protease using MeOCoum-ENLHLPLPI1F-D as substrate pretreated for 10 min followed by substrate addition and measured after 30 minutes
Measurement: IC50 = 48340 nM (pChEMBL 4.320000171661377)
Descriptors: MW 589.59, ALogP 6.3, HBA 8, HBD 2, PSA 124.96, QED 0.19
Compound (SMILES): CN(C)c1ccc2c(Oc3ccc(NC(=O)NCc4cccnc4)cc3)ncnc2c1
InChIKey: YZAMADOXVUSMOR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in Sf9 insect cells using poly(Glu,Tyr) as substrate incubated for 20 mins by ATP Kinase Glo assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 414.47, ALogP 4.2, HBA 6, HBD 2, PSA 92.27, QED 0.49
Compound (SMILES): Cl.Cn1ncc(Br)c1-c1cc(F)c(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(Cl)c1
InChIKey: UBNJMQPWANERNA-IBFMDKPJSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of N-terminal GST-tagged human AKT1 (104 to 408 residues) expressed in baculovirus infected Sf21 cells incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 136.8 nM (pChEMBL 6.860000133514404)
Descriptors: MW 527.77, ALogP 4.8, HBA 4, HBD 2, PSA 58.95, QED 0.51
Compound (SMILES): CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4(C)C)nc2n1-c1cccc(C2(C#N)CC2)n1
InChIKey: AXYMRTHZFJYJIV-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant full length GST-tagged Wee1 expressed in baculovirus expression system using fluorescent-PolyGT substrate preincubated with enzyme for 10 mins followed by incubation with substrate and ATP for 1 hr by LanthaScreen Terbium Labeled TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 480.58, ALogP 3.68, HBA 9, HBD 2, PSA 113.45, QED 0.45
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)n(Cc2ccccc2)n1
InChIKey: HSYFSGUXNLQCQP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 298.35, ALogP 1.18, HBA 4, HBD 2, PSA 76.02, QED 0.87
Compound (SMILES): Cc1ccc(-c2ccc(CO[C@H]3C[C@H](N=C=S)C3)cc2)cc1
InChIKey: LPNNWYRGSJSHIN-WGSAOQKQSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 309.43, ALogP 4.81, HBA 3, HBD 0, PSA 21.59, QED 0.58
Compound (SMILES): CCc1cccc(Cl)c1-n1c(C=C(C)C)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: GOAROXVKBYOYSF-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 593.58, ALogP 6.97, HBA 6, HBD 1, PSA 67.23, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc(-c2noc(C3CCCN(C(=O)c4ccccc4F)C3)n2)cc1
InChIKey: WLDHYRPVKBBYSB-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 408.43, ALogP 3.85, HBA 5, HBD 1, PSA 88.33, QED 0.71
Compound (SMILES): CC(C)c1ccc(C(=O)N(Cc2ccc(C(=O)NO)cc2)C(C)(C)C(=O)NCc2ccccc2)cc1
InChIKey: XNIKJBLQDSLDOQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG/His-tagged human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 487.6, ALogP 4.67, HBA 4, HBD 3, PSA 98.74, QED 0.3
Compound (SMILES): O=C(NCCCCN1CCO[C@@H]2c3ccccc3OC[C@H]21)c1ccc2ccccc2c1
InChIKey: MCJDONVFVRLBAL-ILBGXUMGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 416.52, ALogP 4.18, HBA 4, HBD 1, PSA 50.8, QED 0.61
Compound (SMILES): O=C(NCCc1ccccc1)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: SWUPHCJIXVJQQI-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 436.34, ALogP 5.82, HBA 3, HBD 1, PSA 46.92, QED 0.41
Compound (SMILES): C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(C)C)ccn3)cc2)c(C(N)=O)n1N
InChIKey: OZEAFTQATIOIKV-FQEVSTJZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 501.59, ALogP 3.37, HBA 7, HBD 3, PSA 149.23, QED 0.33
Compound (SMILES): O=C(O)c1cccc(COc2ccc3sccc3c2Cl)c1F
InChIKey: CFXIOSIZOVNAQY-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 336.77, ALogP 4.97, HBA 3, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)N2CCc3c(cnn3-c3ccccc3F)C2)CC1
InChIKey: IOPPEMQZJKRPAO-QAQDUYKDSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human HPGDS assessed as reduction in PGD2 formation using PGH2 as substrate by mass spectrometry
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 400.5, ALogP 3.41, HBA 4, HBD 2, PSA 70.39, QED 0.83
Compound (SMILES): Nc1cc(Cc2ccn(Cc3cccc(Cc4ccccc4)c3)n2)c2nn[nH]c2n1
InChIKey: VMEMGIBLYWCIPP-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) chlorination activity incubated for 10 mins followed by NaCl addition by aminophenyl fluorescein assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 395.47, ALogP 3.36, HBA 6, HBD 2, PSA 98.3, QED 0.46
Compound (SMILES): C/C=C/C(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCC2
InChIKey: GEWFEAJHECLLKW-XVNBXDOJSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 166.2 nM (pChEMBL 6.78000020980835)
Descriptors: MW 481.37
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccn(Cn2ccnc2)n1
InChIKey: BOHCTTWEUFWTLU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1 alpha transcriptional activity in human HeLa cells transfected with luciferase reporter containing of HRE assessed as reduction in luciferase activity incubated for 1 hrs under normoxic condition followed by incubation under hypoxic condition for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 346.19, ALogP 2.6, HBA 5, HBD 1, PSA 64.74, QED 0.79
Compound (SMILES): Cc1ccc(COc2ccc(Cl)cc2Cl)cc1C(=O)O
InChIKey: WMBWNZAZBVYDEM-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 311.16, ALogP 4.58, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): N#Cc1ccc2cc(Oc3ccc4c(c3)COB4O)ccc2c1
InChIKey: RZZWLLJMIMITMP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) assessed as hydrolysis of [3H]-cGMP into [3H]-GMP incubated for 30 mins by scintillation of proximity assay
Measurement: IC50 = 25.49 nM (pChEMBL 7.590000152587891)
Descriptors: MW 301.11
Compound (SMILES): COc1ccc(Cc2ccnc(N3CCc4c(C(=O)NC[C@@H](F)CO)cccc43)c2)cc1F
InChIKey: FYIBAEDGOXQWEN-GOSISDBHSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 453.49, ALogP 3.57, HBA 5, HBD 2, PSA 74.69, QED 0.55
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2csc3cnc(NC4CCCCC4)nc23)c1
InChIKey: JNKQFALRHYMDLC-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 402.55, ALogP 4.47, HBA 6, HBD 2, PSA 83.98, QED 0.66
Compound (SMILES): O=C(Nc1c(O)c2ccc(O)cc2oc1=O)c1cccc(Oc2ccccc2)c1
InChIKey: JTWQFSQFOVBVMV-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 389.36, ALogP 4.25, HBA 6, HBD 3, PSA 109, QED 0.45
Compound (SMILES): CCCC(=O)CCc1ccc(O)c(O)c1
InChIKey: POUJEKWENLCHAC-UHFFFAOYSA-N
Target: Islet amyloid polypeptide (SINGLE PROTEIN), Homo sapiens
UniProt: P10997
Assay: Inhibition of islet amyloid polypeptide (unknown origin) aggregation after 24 hrs by thioflavin T based fluorescence assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 208.26, ALogP 2.4, HBA 3, HBD 2, PSA 57.53, QED 0.73
Compound (SMILES): O=C(c1ccc(Sc2cccc(F)c2)cc1)C1CCN(C(=O)c2cccc(O)c2)CC1
InChIKey: NKFKXJQIJJTROS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate by microplate reader method
Measurement: IC50 = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 435.52, ALogP 5.42, HBA 4, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)c2ccc3c(c2)OCCO3)C(=O)N[C@H](/C=C(\F)S(=O)(=O)Cc2ccccc2)CCc2ccccc2)cc1
InChIKey: IPDSBUPCTOYGAS-JUTMOGOBSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesain assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured at second inhibition step by fluorometric enzyme assays
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 656.78, ALogP 5.65, HBA 6, HBD 2, PSA 110.8, QED 0.19
Compound (SMILES): Cc1cc(C)cc(C(=O)N(CC(=O)N2CCCCC2)Cc2ccc(C(=O)NO)cc2)c1
InChIKey: BOWASMOAQPQGHI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG/His-tagged human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 423.51, ALogP 3.08, HBA 4, HBD 2, PSA 89.95, QED 0.55
Compound (SMILES): CNC(=O)CN(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(OC)c(C)c1
InChIKey: NLJFSVIZSWAERX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.55, ALogP 4.33, HBA 3, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): Cc1cncc(-c2cnc(NC3CCN(CCCN)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: YKDUUWMPYBJPOG-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of TAF1 bromodomain 2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 406.53, ALogP 2.83, HBA 6, HBD 3, PSA 99.93, QED 0.58
Compound (SMILES): CC1(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)NC(=O)NC1=O
InChIKey: CHCALBSIHBKKCQ-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 364.83, ALogP 1.37, HBA 4, HBD 2, PSA 81.75, QED 0.79
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)Nc1cc2cc(Br)ccc2o1
InChIKey: RCCTVBYRYQRBBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped- flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 493.36, ALogP 5.1, HBA 6, HBD 3, PSA 113.33, QED 0.36
Compound (SMILES): Cl.Nc1c2c(nc3cccc(Cl)c13)CCC2
InChIKey: GGCYHIRWAMWQFZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1a/GluN2A receptor expressed in HEK293 cells assessed as inhibition of glycine/glutamate-induced current measured at -60 mV holding potential by whole-cell patch clamp method
Measurement: IC50 = 27020 nM (pChEMBL 4.570000171661377)
Descriptors: MW 218.69, ALogP 2.96, HBA 2, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): CCC(=O)N(CC)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: MTKRCZLVHXWJJC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 544.7, ALogP 4.49, HBA 5, HBD 2, PSA 94.74, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)c5cnn(C)c5)n[nH]c4c3)cn2)cc1C(F)(F)F
InChIKey: FBUQAQFCVKLDNZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 522.49, ALogP 4.38, HBA 7, HBD 3, PSA 122.52, QED 0.31
Compound (SMILES): OCCCNc1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: OSKVZFNSISLWRC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate by fluorometry
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 308.39, ALogP 3.04, HBA 5, HBD 3, PSA 70.07, QED 0.59
Compound (SMILES): CC(C)NC(CO)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: DLCLAAANHRZNOP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor in HEK293 cells co-expressing V2 receptor assessed as increase in cAMP accumulation measured after 30 mins by HTRF assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 262.31, ALogP 1.27, HBA 4, HBD 4, PSA 85.35, QED 0.67
Compound (SMILES): CCn1cc(-c2ccnc(N(C)C)n2)c2cccnc21
InChIKey: ACCFJISZYHLDOE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 267.34, ALogP 2.58, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): CCC[C@@H]1CN([C@H](CC2CCCCC2)N2CCC[C@H]2CN2C(=N)NC[C@H]2C(C)C)C(=N)N1CC12CC3CC(CC(C3)C1)C2
InChIKey: HJAFXSPXDBZARE-GGJGGFGGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 593.95, ALogP 6.55, HBA 3, HBD 3, PSA 72.69, QED 0.25
Compound (SMILES): COc1ccc(C)c2c1CC1(C(=O)N(C)C(=O)N1C)C1=C2C(=O)c2[nH]cc(CCNC(=O)c3cc(OC)c(OC)c(OC)c3)c2C1=O
InChIKey: SGPPYLBNNREBKK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 642.67, ALogP 2.98, HBA 9, HBD 2, PSA 156.57, QED 0.35
Compound (SMILES): COc1c(OCc2ccc(S(C)(=O)=O)cc2)cc2oc3cc4c(c(OC/C=C/C(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: LRXXJRGDLISKGD-BQYQJAHWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (86-413) (unknown origin) expressed in Escherichia coli BL21 assessed as using [3H]-cAMP as substrate measured for 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 660.74, ALogP 6.65, HBA 9, HBD 1, PSA 138.57, QED 0.11
Compound (SMILES): Cc1ccc(C2=C(c3nnn[nH]3)C(=O)N[C@@](c3ccc(OCCCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: WDLHNOKAVCEXRE-DEOSSOPVSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in Sf9 cell membrane using 2-monooleglycerol and [H3]-oleoyl-CoA as substrates incubated for 20 mins by scintillation proximity assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 553.51, ALogP 5.9, HBA 5, HBD 2, PSA 92.79, QED 0.25
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)O)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: FMVQTQJEPRFHFC-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of 10mer-Thr-FAM probe from WDR5 (unknown origin) incubated for 30 mins by fluorescence polarizaton assay
Measurement: IC50 = 98.8 nM (pChEMBL 7)
Descriptors: MW 496.97, ALogP 4.74, HBA 5, HBD 3, PSA 98.9, QED 0.44
Compound (SMILES): c1ccc(-c2nn(-c3ccccc3)c3nccc(-c4cccs4)c23)cc1
InChIKey: KHEWMKNNKQJGHS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) after 10 mins by ADP-Glo reagent based assay
Measurement: IC50 = 56.8 nM (pChEMBL 7.25)
Descriptors: MW 353.45, ALogP 5.82, HBA 4, HBD 0, PSA 30.71, QED 0.41
Compound (SMILES): O=C(NC1CCN(Cc2cccc(F)c2)CC1)c1cc2cc([N+](=O)[O-])c(O)c(O)c2oc1=O
InChIKey: IRZNCJNXAMUDLE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 Reverse transcriptase RNase H expressed in Escherichia coli using 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGU-3' oligonucleotide as substrate and DNA21P as primer in presence of [gamma32P]-ATP by PAGE analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 457.41, ALogP 2.65, HBA 8, HBD 3, PSA 146.15, QED 0.23
Compound (SMILES): O=C(NO)C1CCN(CC(O)COC(Cn2c3ccccc3c3ccccc32)Cn2c3ccccc3c3ccccc32)CC1
InChIKey: OCVYWWSLZGQEHY-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin) using poly(dI-dC)-poly(dI-dC as substrate in presence of [3H-SAM] preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 120 mins by liquid scintillation counting method
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 590.72, ALogP 5.57, HBA 7, HBD 3, PSA 91.89, QED 0.14
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccn3c(-c4ccc(-c5cccnc5)s4)cnc3c2)cc1
InChIKey: YAHDNGVWTGJEGV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5' FAM-EPLYWSFPA peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 431.54, ALogP 5.2, HBA 6, HBD 0, PSA 64.33, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1OC
InChIKey: ASDGASIHRDFDSA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI-TN- 5B1-4 insect cells using kynuramine as substrate preincubated for 10 mins in presence of substrate followed by enzyme addition and measured every minute for 30 mins by spectrophotometry analysis
Measurement: IC50 = 2869 nM (pChEMBL 5.539999961853027)
Descriptors: MW 311.34, ALogP 3.12, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): O=C(CSc1nc2ccccc2n2cnnc12)Nc1ccc(C(=O)NC2CCCCC2)cc1
InChIKey: FZLGEKXFYQMLQZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) incubated for 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 460.56, ALogP 4.07, HBA 7, HBD 2, PSA 101.28, QED 0.42
Compound (SMILES): CCCCC(=O)Nc1ccc2oc(CCCC)c(C(=O)c3ccc(OCCCN(CCCC)CCCC)cc3)c2c1
InChIKey: QMTJEABPCJRGJC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 562.8, ALogP 8.81, HBA 5, HBD 1, PSA 71.78, QED 0.11
Compound (SMILES): O=C(NCCCCN1CCO[C@@H]2c3ccccc3OC[C@H]21)c1cccc(Cl)c1
InChIKey: QVCUVAFTSVIFFV-TZIWHRDSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 400.91, ALogP 3.68, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): Clc1ccc(CN2CCC(c3cc4ccccc4o3)CC2)cc1
InChIKey: ACQJSWKZZFRCRQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate measured after 7 mins by Ellman's method
Measurement: IC50 = 98550 nM (pChEMBL 4.010000228881836)
Descriptors: MW 325.84, ALogP 5.47, HBA 2, HBD 0, PSA 16.38, QED 0.63
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)nc2F)c[nH]c1C(=O)NCC(F)(F)F
InChIKey: BZDNCQOBUQWLMY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.27, ALogP 3.76, HBA 2, HBD 2, PSA 57.78, QED 0.62
Compound (SMILES): COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3c(F)cccc3C(F)(F)F)n1)CN(C)CC2
InChIKey: RZLXOEIALAVGKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using SLP76 as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 490.46, ALogP 4.22, HBA 7, HBD 3, PSA 105.4, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccccc1CNC(=O)c1ccc(C#N)cc1)CC2
InChIKey: CLAAZMXUBMWYHD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin)
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 441.53, ALogP 4.06, HBA 5, HBD 1, PSA 74.59, QED 0.6
Compound (SMILES): Cn1cc(-c2ccc(CNc3cc(-c4cnc5cc(CCN6CCN(C7COC7)CC6)ccn45)ncn3)cc2)cn1
InChIKey: FGAGVPNKOYGOFR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal GST-tagged human recombinant C-KIT V654A mutant (544 to end residues) using GGMEDIYEFMGGKKK as substrate measured after 40 mins in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 549.68, ALogP 3.36, HBA 10, HBD 1, PSA 88.64, QED 0.3
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(NC(=O)OCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)NC6CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: XGUNIXWMPRGBRI-JAZUPRQQSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at N-terminal HA-tagged human TGR5 expressed in HEK293 cells assessed as reduction in intracellular cAMP levels incubated for 30 mins by Lance Ultra cAMP assay
Measurement: EC50 = 270.8 nM (pChEMBL 6.570000171661377)
Descriptors: MW 614.87, ALogP 7.54, HBA 5, HBD 3, PSA 113.96, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(=O)O)c2)cc1
InChIKey: YMKOKEAIFAVZRB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.27, ALogP 2.95, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): c1ccc(-c2nnc(SSc3nnc(-c4ccccc4)[nH]3)[nH]2)cc1
InChIKey: GOXBXVJYZLZQBV-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in DCN1/UBC12 interaction incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 50.58 nM (pChEMBL 7.300000190734863)
Descriptors: MW 352.45, ALogP 4.06, HBA 6, HBD 2, PSA 83.14, QED 0.53
Compound (SMILES): Cc1cc(OCCCn2c(C)c(S(=O)(=O)c3ccc(F)cc3)c(C)c2C(=O)O)cc(C)c1Cl
InChIKey: GXGMIUIGEUDZJY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 493.98, ALogP 5.51, HBA 5, HBD 1, PSA 85.6, QED 0.33
Compound (SMILES): CNC(=O)CN(CC(C)c1ccccc1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: HZVLFNBTVSYMSI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.44, ALogP 1.69, HBA 4, HBD 1, PSA 71.41, QED 0.86
Compound (SMILES): CCCCNC(=O)c1ccc(N2N=C(C(C)(C)C)CC2c2ccc(OC)c(F)c2)cc1
InChIKey: XLJGIZPCNODCSR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant full length GST-tagged PDE5A1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 425.55, ALogP 5.72, HBA 4, HBD 1, PSA 53.93, QED 0.58