lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1cn2cc(CN3CCC(Oc4ccccc4)CC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: VGOXSJRLAUAIKO-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 61.7 nM (pChEMBL 7.210000038146973)
Descriptors: MW 508.58, ALogP 3.32, HBA 8, HBD 1, PSA 93.24, QED 0.36
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: NYVCUWZLRDETNF-VGTZBDPTSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of His-SUMO-tagged wild-type recombinant LSD1 (172 to 833 residues)(unknown origin) expressed in Escherichia coli BL21 (DE3) using methylated peptide substrate incubated for 10 minsby peroxidase-coupled assay
Measurement: IC50 = 22420 nM (pChEMBL 4.650000095367432)
Descriptors: MW 1942.45
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O
InChIKey: UEANYUGJCATNJU-KMMORGBDSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to human ROR1 expressed in HEK293 cells by cell based assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1654.91
Compound (SMILES): COC(=O)[C@H](C)[C@@H]1CC[C@@](C)(CCC2=C(C)C(O)CCC2(C)C)OO1
InChIKey: UZTVXPBEGDBBLO-ASQPVTKTSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 overexpressed in HEK293 cells assessed as reduction in AITC-induced calcium mobilization preincubated for 5 mins followed by AITC addition by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.49, ALogP 3.94, HBA 5, HBD 1, PSA 64.99, QED 0.46
Compound (SMILES): C[C@@H](NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)c1cccc(F)c1
InChIKey: CZGTZPBJMUIHQR-OAHLLOKOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cell membrane by GTP-gamma-S assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 536.4, ALogP 5.58, HBA 6, HBD 2, PSA 101.38, QED 0.28
Compound (SMILES): COc1ccc(-c2ccc3[nH]c(=O)c4cnn(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cn1
InChIKey: RSCTXUZWVYMQTL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Binding affinity to RIOK2 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 520.52, ALogP 4.37, HBA 7, HBD 2, PSA 88.07, QED 0.37
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)c2ccc(Br)s2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: ODCPHJTXOINEQZ-DBWZWNDFSA-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 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 826.76, ALogP 7.45, HBA 11, HBD 1, PSA 139.29, QED 0.11
Compound (SMILES): CN1CCC(NC(=O)OCC#Cc2c(F)cc(OCc3nnc(SC4C=CCCC4)n3-c3cccnc3)cc2F)CC1
InChIKey: JLJRMQXDMKAJCA-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) ATPase activity by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 594.69, ALogP 4.89, HBA 9, HBD 1, PSA 94.4, QED 0.29
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)OCCN(S(=O)(=O)CC(=O)O)C3)cc1C#N
InChIKey: JPVJYCJVNVCEHE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in human HEK293/Galpha15 cells assessed as Ca2+ activation measured for 2 hrs by FLIPR analysis
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 460.51, ALogP 2.53, HBA 7, HBD 1, PSA 126.16, QED 0.64
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4cccc(NS(C)(=O)=O)c4)c3c2)c(F)c1
InChIKey: DGTXGZOOISIGJD-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 510.6, ALogP 3.89, HBA 6, HBD 3, PSA 108.36, QED 0.33
Compound (SMILES): C[C@H]1CCCN1c1cc(-c2ccoc2)nnc1N
InChIKey: KEPKTMFCMLJTLT-VIFPVBQESA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 5 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 244.3, ALogP 2.31, HBA 5, HBD 1, PSA 68.18, QED 0.88
Compound (SMILES): N#Cc1ccc(-c2cnc3[nH]ccc3c2)cc1
InChIKey: HGTRWIORMSXMMX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP substrate incubated for 2 hrs by ADP-Glo kinase function assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 219.25, ALogP 3.1, HBA 2, HBD 1, PSA 52.47, QED 0.68
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(Cc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2
InChIKey: NAJLKAMZDMZECA-FSRLHOSWSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Nano-Luc fused CRBN (unknown origin) expressed in live HEK293 cells incubated for 30 mins by NanoBRET target engagement assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 732.27, ALogP 6.18, HBA 9, HBD 2, PSA 138.65, QED 0.19
Compound (SMILES): Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC21CC1)C[C@H](C(=O)N(C)C1CCC(C)(C)CC1)C3
InChIKey: NGYOHNTUYAGWMB-SFHVURJKSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Antagonist activity at human PAFR overexpressed in HEK293 cells assessed as inhibition of PAF C-16 ligand induced receptor activation preincubated for 90 mins followed by PAF ligand addition and measured after 60 mins by HTRF IP1 assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 548.16, ALogP 6.27, HBA 6, HBD 0, PSA 63.38, QED 0.39
Compound (SMILES): C[C@](O)(Cn1nc(C=O)c2cc(F)ccc21)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: IWQNRMAKANOQKO-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 435.34, ALogP 2.66, HBA 7, HBD 2, PSA 120.9, QED 0.47
Compound (SMILES): C#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(Cl)s2)CC1
InChIKey: FXTQDRWIXYUDGW-NEPJUHHUSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 393.9, ALogP 1.42, HBA 4, HBD 2, PSA 92.5, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)c(OCc2c(C)noc2C)c1
InChIKey: ABAAODMMTWRRFV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of AKR1C1 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.39, ALogP 4.43, HBA 4, HBD 1, PSA 64.36, QED 0.75
Compound (SMILES): CCS(=O)(=O)N1CCc2ccc(-n3cnc4ccc(-c5ccc(OCCCN(C)C)nc5)nc43)cc21
InChIKey: JKQQTHPCCDVKRV-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 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 506.63, ALogP 3.53, HBA 8, HBD 0, PSA 93.45, QED 0.32
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2CCN(C(=O)CNc3ccc(OC(F)(F)F)cc3)CC2)cc1O
InChIKey: IQTODXPSDDLLQE-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to full length PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 39.93 nM (pChEMBL 7.400000095367432)
Descriptors: MW 496.44, ALogP 2.32, HBA 7, HBD 4, PSA 141.09, QED 0.44
Compound (SMILES): Nc1ccc2cc(OCCOCCn3cc(COc4ccc5nc(N)cc(N6CCCCCC6)c5c4)nn3)ccc2n1
InChIKey: NPRQTSWVENCFLJ-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 568.68, ALogP 4.59, HBA 11, HBD 2, PSA 139.46, QED 0.22
Compound (SMILES): CCC(CN(C(=O)c1ccco1)c1ccccn1)N1CCN(c2ccccc2)CC1
InChIKey: LHKSKXDPVSGASF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in CHO cells assessed as inhibition of intracellular cAMP production measured after 45 mins by HTRF-based assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.51, ALogP 3.92, HBA 5, HBD 0, PSA 52.82, QED 0.6
Compound (SMILES): CN(CCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccc(-c2nccs2)cc1
InChIKey: LOPYPDQOHNOVBM-QOIUHGAOSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to GST-tagged wild type human CRBN assessed as inhibition constant by TR-FRET assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1070.15
Compound (SMILES): COc1cnc(Cl)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@@H](CO)CC2)s1
InChIKey: LZSIXMCNPWJWFC-BETUJISGSA-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 507.98, ALogP 4.29, HBA 9, HBD 2, PSA 119.35, QED 0.45
Compound (SMILES): Nc1ccccc1C(=O)n1nc(-c2ccccn2)cc1NCc1ccc(Cl)s1
InChIKey: UVXBGRYAHQYGPW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 409.9, ALogP 4.54, HBA 7, HBD 2, PSA 85.83, QED 0.47
Compound (SMILES): O=C(O)c1ccc(OCc2ccccc2Cl)cc1
InChIKey: LPILWQCXDRPDBT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 262.69, ALogP 3.62, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2ccc(Br)cc2)o1)NO
InChIKey: YNWLMVWHXKRQRH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 19.75 nM (pChEMBL 7.699999809265137)
Descriptors: MW 410.27, ALogP 3.29, HBA 5, HBD 3, PSA 104.46, QED 0.33
Compound (SMILES): Nc1ccccc1C(=O)NC1CCC(=O)NC1=O
InChIKey: BXYYCADYTWTGMG-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD using BODIPY-uracil as substrate by MST assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 247.25, ALogP -0.2, HBA 4, HBD 3, PSA 101.29, QED 0.5
Compound (SMILES): O=C(Nc1cc(-c2nc3ccccc3[nH]2)n[nH]1)c1ccc(N2CCNCC2)cc1
InChIKey: XIXBDRAYBSRWGU-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 387.45, ALogP 2.61, HBA 5, HBD 4, PSA 101.73, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)C(C)(C)Oc2cccc(C3CCCN(S(=O)(=O)c4cccc(-c5ccc(C(C)C)cc5)c4)C3)c2)cc1
InChIKey: YKVHZUYWCAWVEA-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 690.88, ALogP 6.72, HBA 7, HBD 1, PSA 119.08, QED 0.19
Compound (SMILES): COc1ccc(-c2ccc(-c3nnn[nH]3)cc2)cc1
InChIKey: LYNDBUPSFWRMGW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate incubated for 3 mins followed by xanthine addition by spectroscopy based analysis
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 252.28, ALogP 2.54, HBA 4, HBD 1, PSA 63.69, QED 0.78
Compound (SMILES): COc1ncc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cn1
InChIKey: BXJIDYPPJRIREO-QPJJXVBHSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 431.29, ALogP 2.25, HBA 5, HBD 0, PSA 75.63, QED 0.69
Compound (SMILES): CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)N[C@H]3CCCNC3)cn2)c1
InChIKey: FAVXKPAYKQWSMQ-KRWDZBQOSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 using 14C decanoyl-CoA as a substrate pre incubated for 2 hrs followed by substrate addition measured after 40 mins by Trilux Microbeta reader analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 420.47, ALogP 2.61, HBA 8, HBD 2, PSA 111.15, QED 0.6
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(OC5CCN(C)CC5)cc4)c(F)c3)c2cc1OC
InChIKey: IVAULLHYPGYZEI-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 546.6, ALogP 6.3, HBA 7, HBD 2, PSA 94.18, QED 0.27
Compound (SMILES): Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3cccc(-c4nncn4C4CC4)n3)c(OCc3ccccc3F)nc21
InChIKey: APXVOPNQBZVJFX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human recombinant ASK1 using MBP as substrate preincubated for 1 hr followed by reagent addition incubated for 40 mins by ATP-Glo kinase assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 552.49, ALogP 4.95, HBA 9, HBD 1, PSA 112.64, QED 0.28
Compound (SMILES): CS(=O)(=O)c1sc(-c2ccc(F)c(F)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: GUJWSWZIXSWLTL-LBPRGKRZSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells transfected with HRE-luc2P assessed as decrease in luminescence incubated for 48 hrs by luciferase reporter assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 366.36, ALogP 3.32, HBA 4, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): CC1(O)CC(c2ccccc2)=NN1C(=O)CNc1ncnc2sc3c(c12)CCCC3
InChIKey: PUQKHFKQYAXNQX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX-1
Measurement: IC50 = 37050 nM (pChEMBL 4.429999828338623)
Descriptors: MW 421.53, ALogP 3.33, HBA 7, HBD 2, PSA 90.71, QED 0.67
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)C1=C2c2c(C)cc(O)c3c(=O)n(-c4ccc(Br)cc4)cc(c23)C1=O
InChIKey: SBQSBTFKXIUNIQ-VFVBNVAHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 668.45, ALogP 4.6, HBA 10, HBD 2, PSA 149.2, QED 0.29
Compound (SMILES): COCCC(=O)N1CCC(O)(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)C1
InChIKey: XXESQSFCTJSSQN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 444.4, ALogP 2.9, HBA 5, HBD 1, PSA 56.25, QED 0.67
Compound (SMILES): Cc1nc2c(cnn2-c2ccccc2)c(=O)n1-c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
InChIKey: RBBIEMNKFBINDE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) incubated for 45 mins by Kinase-Glo Max assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 455.91, ALogP 4.79, HBA 6, HBD 1, PSA 81.81, QED 0.42
Compound (SMILES): C[C@H](NC(=O)Cn1ncc2sccc2c1=O)c1cccc2ccccc12
InChIKey: PBLXTNMOGYITDA-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 363.44, ALogP 3.49, HBA 5, HBD 1, PSA 63.99, QED 0.6
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(NC(=O)CCCCN)cc1
InChIKey: UBTAWPVRCMQYJZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human Ramos-blue cells assessed as increase in NFkappaB activation incubated for 72 hrs by quanti-blue/SEAP reporter gene based assay
Measurement: EC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 444.58, ALogP 4.63, HBA 6, HBD 3, PSA 111.85, QED 0.31
Compound (SMILES): Cc1nc2c(F)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)n3)c2c(=O)n1[C@H]1CC[C@@H]1c1ccccc1
InChIKey: XEFAEKVTHRJTKM-KUHUBIRLSA-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 513.36, ALogP 5.62, HBA 6, HBD 2, PSA 97.11, QED 0.35
Compound (SMILES): OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3nncs3)nn2)[C@H]1O
InChIKey: LWQQTIYILFGLHX-WZYWGQKZSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human galectin 1 assessed as dissociation constant incubated for 30 mins in presence of TDGA probe by fluorescence polarization assay
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 476.37, ALogP 1.88, HBA 11, HBD 3, PSA 126.41, QED 0.51
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCCC4CCOCC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: ULXAJBKZTUNCEJ-RQXXJAGISA-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 471.52, ALogP -0.03, HBA 11, HBD 4, PSA 162.57, QED 0.39
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ncc3nc[nH]c3n2)c(=O)c2ccc(C(F)(F)F)cc12
InChIKey: DYTODRCHYIGMGW-UHFFFAOYSA-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 30 mins followed by LPS addition measured after 6 hrs
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 431.38, ALogP 2.84, HBA 7, HBD 2, PSA 118.45, QED 0.51
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)/C=C/c1ccccc1)C2
InChIKey: PVWUDYJBHFOGCK-NTEUORMPSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 583.15, ALogP 5.26, HBA 5, HBD 1, PSA 84.94, QED 0.22
Compound (SMILES): C[C@H](NC(=O)c1cnc(Nc2ccccc2Cl)nc1NCCCNC(=S)NCCC(=O)O)c1ccccc1
InChIKey: DVFPZHIGALOAEH-KRWDZBQOSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 556.09, ALogP 4.11, HBA 7, HBD 6, PSA 140.3, QED 0.13
Compound (SMILES): O=C(NCCc1c(C(O)c2ccccc2)[nH]c2ccccc12)C(F)(F)F
InChIKey: BNMQZFULTNETDE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by rapid filtration based competition binding assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.35, ALogP 3.47, HBA 2, HBD 3, PSA 65.12, QED 0.65
Compound (SMILES): COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(C(F)(F)F)cccc34)CC2)s1
InChIKey: OYNUKZQQSNHVAG-ZDUSSCGKSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 573.62, ALogP 3.4, HBA 10, HBD 2, PSA 129.65, QED 0.44
Compound (SMILES): O=C1CCC2Cc3cc(Cl)ccc3N12
InChIKey: OMUXERGODMLMKQ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 207.66, ALogP 2.39, HBA 1, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): CC(C)(C)C(=O)CSc1ncc2cnc3ccccc3c2n1
InChIKey: ISTVPTJIMRFFEL-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6W6
Assay: Inhibition of MKP5 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as p38alpha MAPK phosphopeptide dephosphorylation using phosphopeptide as substrate incubated for 15 mins followed by substrate addition by malachite green dye based analysis
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 311.41, ALogP 3.89, HBA 5, HBD 0, PSA 55.74, QED 0.42
Compound (SMILES): COc1c(COc2ccc(CNCCNC(C)=O)c(OCc3ccc(F)cc3)c2)cccc1-c1ccccc1
InChIKey: UBAPKMSIBBJEBU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 528.62, ALogP 5.89, HBA 5, HBD 2, PSA 68.82, QED 0.21
Compound (SMILES): CCCCOc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OC)c3CN1CC2
InChIKey: WRPZMLXFPDERQS-SFHVURJKSA-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 369.46, ALogP 3.94, HBA 5, HBD 2, PSA 62.16, QED 0.78
Compound (SMILES): C[C@@H](NCC1CN(c2cccc(OCC(=O)O)c2)c2ccccc2O1)c1cccc2ccccc12.Cl
InChIKey: GTCCPOJQRWGOKZ-HWFYOASNSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expresssed in HEK293 cells in presence of glucose by Fluo4NW dye based FLIPR assay
Measurement: EC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 468.55, ALogP 5.55, HBA 5, HBD 2, PSA 71.03, QED 0.35
Compound (SMILES): C=C(C)C(=O)NCc1nc(NC2CCN(C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
InChIKey: MZXYQEQBXCSARZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 496.66, ALogP 3.2, HBA 8, HBD 2, PSA 91.85, QED 0.36
Compound (SMILES): O=C(/C=C/CN1CCOCC1)N1CCC(N2N=C(Nc3ccc(Oc4ccccc4)cc3)c3c[nH]c4ncnc2c34)CC1
InChIKey: OLWSSSFXEAEADE-QPJJXVBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 = 658.4 nM (pChEMBL 6.179999828338623)
Descriptors: MW 578.68, ALogP 4.22, HBA 9, HBD 2, PSA 111.21, QED 0.31
Compound (SMILES): c1coc(CNc2ncc(-c3cc4ccccc4[nH]3)c3nncn23)c1
InChIKey: JOKBULFMMQAMMF-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to recombinant human N-terminal GST tagged EED (1 to 441 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of EED interaction to H3K27me3 peptide incubated for 2 hrs in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by HTRF assay
Measurement: IC50 = 141.72 nM (pChEMBL 6.849999904632568)
Descriptors: MW 330.35, ALogP 3.48, HBA 6, HBD 2, PSA 84.04, QED 0.53
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)nn1
InChIKey: UDBSPCHFILJNSH-SLXQPGMDSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 647.73, ALogP 2.26, HBA 12, HBD 5, PSA 169.45, QED 0.14
Compound (SMILES): CC(C)c1nn(CC(=O)NC2CCOCC2)c(=O)c2cc(Nc3ccccc3)cn12
InChIKey: BNVOUTWKDLBUPY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.49, ALogP 2.66, HBA 7, HBD 2, PSA 89.66, QED 0.65
Compound (SMILES): COc1ccc2c(-c3cc4c(c(OC)c3)C(=O)N(CC(F)(F)F)CC4)ncnc2c1
InChIKey: CIBJYKHBGCSBEX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 417.39, ALogP 3.87, HBA 5, HBD 0, PSA 64.55, QED 0.64
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)NCCCCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CNCCN1C(=O)CC[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: QNMBQUIJYLNNSV-MFFSMZPXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-N2 as substrate preincubated for 10 to 15 mins followed by substrate addition and measured after 60 to 120 mins by fluorescence based assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 891.49, ALogP 2.08, HBA 10, HBD 7, PSA 266.51, QED 0.08
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)c(Cl)cc1CNCCC(N)=O
InChIKey: GATGEZQJMQDXNO-QFIPXVFZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 509.99, ALogP 4.21, HBA 7, HBD 2, PSA 104.93, QED 0.42
Compound (SMILES): COc1ccc(-n2nc(NC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nc2-c2ccccc2)cc1
InChIKey: ATBYVQKRVYGWAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 82.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 492.56, ALogP 2.95, HBA 7, HBD 3, PSA 141.23, QED 0.35
Compound (SMILES): Cc1nc(NCc2nccn2-c2ccccc2)c(C#N)c(C)c1Cl
InChIKey: CVVIWDGLFTWNHC-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of POLQ (unknown origin)
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 337.81, ALogP 4.02, HBA 5, HBD 1, PSA 66.53, QED 0.78
Compound (SMILES): C#CCN(CC#C)C(=O)Oc1cccc2c(CN(C)CCC3CCCCCC3)c[nH]c12
InChIKey: YMGWTTBRRFFMLN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 32.75 nM (pChEMBL 7.489999771118164)
Descriptors: MW 419.57, ALogP 5.03, HBA 3, HBD 1, PSA 48.57, QED 0.48
Compound (SMILES): CCCCC#Cc1nc(NC)c2nc(-c3ccco3)n([C@@H]3SC[C@@H](O)[C@H]3O)c2n1
InChIKey: VCPHSIUPIXSXMW-CBLJQSSYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of CGS2168 from recombinant human A2AAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by liquid scintillation counter analysis
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 413.5, ALogP 2.64, HBA 9, HBD 3, PSA 109.23, QED 0.43
Compound (SMILES): CC(C)(C)C(=O)n1nc(-c2ccccn2)cc1NCc1cccs1
InChIKey: DEUONUPINQDKIZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 340.45, ALogP 4.31, HBA 6, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CCN3CCN(C)CC3)cc(F)c2F)c1.Cl.Cl
InChIKey: HDUAWKGMQBVIQR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 374.48, ALogP 2.83, HBA 4, HBD 1, PSA 45.39, QED 0.84
Compound (SMILES): OC(CNCc1ccc(Cl)cc1)Cn1c2ccccc2c2ccc(-c3ccccc3)cc21
InChIKey: AZYSVPCRYAABNK-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 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 440.97, ALogP 6.27, HBA 3, HBD 2, PSA 37.19, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(-c2nn(C3CCN(CCNC(=O)[C@H](C)CCC45CC6CC(CC(C6)C4)C5)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1
InChIKey: GKJWHLDKQULMHJ-PZMWFESPSA-N
Target: Receptor tyrosine-protein kinase erbB-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P21860
Assay: Induction of N-terminal 6xHis-tagged GST-fused human Her3 degradation expressed in baculovirus infected insect cells measured after 3 hrs by FRET analysis
Measurement: IC50 = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 716.93, ALogP 7.38, HBA 9, HBD 3, PSA 140.29, QED 0.12
Compound (SMILES): Nc1ccc2cc(OCCCCn3cc(CCOc4ccc5nc(N)ccc5c4)nn3)ccc2n1
InChIKey: WKNWMHWTJXNABH-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 4.02, HBA 9, HBD 2, PSA 126.99, QED 0.29
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)N[C@@H]2CCN(c3ccc(C(F)(F)F)cn3)C2)c1
InChIKey: YDUJMIZEUWJICH-CYBMUJFWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 490.3 nM (pChEMBL 6.309999942779541)
Descriptors: MW 445.49, ALogP 2.31, HBA 5, HBD 3, PSA 100.35, QED 0.62
Compound (SMILES): CC(C)(C)c1nn(-c2ccccc2)c2nc(C(=O)O)cc(-c3ccc(N4CCOCC4)cc3)c12
InChIKey: ZHRKULVUAGUPSV-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 456.55, ALogP 4.92, HBA 6, HBD 1, PSA 80.48, QED 0.47
Compound (SMILES): COC1=C(C)C(=O)c2c(cn(C)c(=O)c2NCCS(=O)(=O)Oc2c(C)c(OC)c(O)c3c[n+](C)c(C(=O)O)cc23)C1=O
InChIKey: ZRFWYBWFITWDQG-UHFFFAOYSA-O
Target: PAX3/FOXO1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of PAX3-FOXO1 (unknown origin) fusion protein expressed human Rh4 cells cotransfected with ALK-Luc incubated for 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 602.6, ALogP 1.2, HBA 12, HBD 3, PSA 191.41, QED 0.23
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccc3N)c2)c(Cl)c1
InChIKey: UEKGYADXPBFKJF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of USP28 (149 to 703 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using Ub-AMC as substrate by fluorescence based analysis
Measurement: IC50 = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 435.33, ALogP 4.9, HBA 4, HBD 2, PSA 89.26, QED 0.57
Compound (SMILES): COc1ccc(C(O)c2[nH]c3ccc(OC)cc3c2CCNC(C)=O)c(F)c1
InChIKey: ZPIDQEJMAVXMGP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by rapid filtration based competition binding assay
Measurement: Ki = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 386.42, ALogP 3.08, HBA 4, HBD 3, PSA 83.58, QED 0.58
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: AFPNEBYEAGGIPJ-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 332.32, ALogP 4.95, HBA 1, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): COc1cc(C2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc(OC)c1OC
InChIKey: BZEXVRMMAYVQSX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase RNase-associated RNase H activity using RNA/DNA template-primer as substrate
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 433.42, ALogP 2.25, HBA 7, HBD 3, PSA 122.51, QED 0.58
Compound (SMILES): CNc1ccc(Sc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: KUFRONWJVOQFPT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant PLK4 incubated for 1 hrs by LanthaScreen Eu kinase FRET assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 393.52, ALogP 4.25, HBA 7, HBD 2, PSA 62.31, QED 0.61
Compound (SMILES): Cc1nsc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c1C(=O)N[C@@H](C)c1ccccc1F
InChIKey: PUIZZDFJAWSZNV-QMMMGPOBSA-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 469.33, ALogP 4.74, HBA 6, HBD 3, PSA 104.21, QED 0.47
Compound (SMILES): Cc1cccn(-c2cccc(CN[C@H]3CCC[C@H](Nc4ccc5[nH]ncc5c4)C3)c2)c1=O
InChIKey: MTBXPHFYMJZJAP-VXKWHMMOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 427.55, ALogP 4.54, HBA 5, HBD 3, PSA 74.74, QED 0.42
Compound (SMILES): Cn1ncc2c(NCc3ccc(F)c(Cl)c3)nc(NCC3(N)CC3)nc21
InChIKey: GOAIIBCNXPDAMN-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 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 375.84, ALogP 2.67, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(NC(=O)C(=O)OC2CCC2)c1Cl)C(=O)OC1CCC1
InChIKey: QOGSVUYQTBSGSM-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 98.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 462.81, ALogP 3.43, HBA 6, HBD 2, PSA 110.8, QED 0.52
Compound (SMILES): C[n+]1cncc(Cl)c1
InChIKey: YGAUGAUSUDDRSL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 129.57, ALogP 0.56, HBA 1, HBD 0, PSA 16.77, QED 0.47
Compound (SMILES): COc1ccccc1Sc1c(C2CC2)c(=O)[nH]c(=O)n1COCc1ccccc1
InChIKey: SQKBIAKDDRPKPM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin deoxyuridine triphosphate incorporation into protein
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 410.5, ALogP 3.75, HBA 6, HBD 1, PSA 73.32, QED 0.57
Compound (SMILES): C[C@H](NC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C)c1ccccc1
InChIKey: GIWAOCZQDKHGIP-YJBOKZPZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor stably transfected in CHO cells by cAMP assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 341.46, ALogP 2.93, HBA 3, HBD 3, PSA 64.6, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)n1ccc2cc(O)c(O)cc21
InChIKey: FXRINUVHNQLUQK-ZZXKWVIFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's assay
Measurement: EC50 = 55120 nM (pChEMBL 4.260000228881836)
Descriptors: MW 295.29, ALogP 3.11, HBA 5, HBD 3, PSA 82.69, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: LEHGXYGFFHGSSP-ZRMADWCCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal His tagged recombinant human PTP1B expressed in Escherichia coli using pNPP as substrate assessed as substrate hydrolysis
Measurement: IC50 = 1658 nM (pChEMBL 5.78000020980835)
Descriptors: MW 1671.02
Compound (SMILES): C[C@H]1C[C@H](OCc2cc(O)cc(Cl)c2O)[C@@H](O)C[C@H]1O
InChIKey: QTHVGMGPLZSWNJ-GZFGJDTESA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as reduction of p-nitrophenol release using beta-PNPG as substrate incubated for 30 mins by Spectra max microplate reader analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 302.75, ALogP 1.79, HBA 5, HBD 4, PSA 90.15, QED 0.64
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)C1CC1)C2
InChIKey: HLEGGBQFOXFJCU-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 521.08, ALogP 3.96, HBA 5, HBD 1, PSA 84.94, QED 0.43
Compound (SMILES): CC(C)c1nn(CC(=O)N[C@H]2CN(C3CCC3)CC[C@H]2O)c(=O)c2cc(C3CC3)nn12
InChIKey: GXIPRNIEANGASR-PKOBYXMFSA-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 30 mins followed by LPS addition measured after 6 hrs
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 428.54, ALogP 1, HBA 8, HBD 2, PSA 104.76, QED 0.71
Compound (SMILES): Cc1c(-c2cc(N)c3cnc(Nc4cnn(C5CC5)c4)nc3c2)cnn1C
InChIKey: LWULSQVAFPROQA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using myelin basic protein as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 360.43, ALogP 3.2, HBA 8, HBD 2, PSA 99.47, QED 0.54
Compound (SMILES): Cc1cn(S(=O)(=O)c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cn1
InChIKey: SPIVDQIYOIXBKQ-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of BODIPY-lenalidomide from human N-terminal NanoLuc-fused CRBN expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 388.41, ALogP 0.19, HBA 7, HBD 1, PSA 118.44, QED 0.75
Compound (SMILES): O=C(Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)N1CCCCC1
InChIKey: YWBHUGUSKSJMMY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by SpectraMax microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 427.23, ALogP 3.24, HBA 6, HBD 3, PSA 115.88, QED 0.3
Compound (SMILES): COC1=CC2C3=C(OC2C=C1)C(=O)NCCC3
InChIKey: IYRGGSONDRMSGI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 (unknown origin)
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 233.27, ALogP 1.27, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): COc1cccc2[nH]c(C(=O)N3CC4(CCCC4)CC3C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)cc12
InChIKey: DHXRAUQHAHLJHH-MVWJYJSVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 480.57, ALogP 2.16, HBA 5, HBD 3, PSA 120.6, QED 0.52
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(CC(=O)NCCO)c2)cc(C(F)(F)F)c1C#N
InChIKey: HKMHAQBXKINVKU-NSHDSACASA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK in human HepG2 cells incubated for 3 hrs by Rapidfire MS analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 408.38, ALogP 1.54, HBA 7, HBD 2, PSA 107.07, QED 0.75
Compound (SMILES): COC(CN/C(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)OC
InChIKey: UCHVDDSNRKCFHH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 603.53, ALogP 4.07, HBA 5, HBD 2, PSA 130.97, QED 0.23
Compound (SMILES): Cc1nc2ccc(-c3nc(Nc4ccc(CN5CCNCC5)cn4)ncc3F)cc2s1.Cl
InChIKey: QKXSEZJQOBGATL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 435.53, ALogP 3.74, HBA 8, HBD 2, PSA 78.86, QED 0.49