lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(Cn2cc(Cn3cncn3)c3ccccc32)cc1
InChIKey: UATRYCOWVUVKJI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 314.77 nM (pChEMBL 6.5)
Descriptors: MW 288.35, ALogP 3.33, HBA 4, HBD 0, PSA 35.64, QED 0.58
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](C2CC2)C2CCN(C)CC2)ccc1NC(=O)c1ccccc1C
InChIKey: NQPBKDNHVUUSGD-XMMPIXPASA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 455.62, ALogP 3.95, HBA 4, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): O=C(CCCc1ccccc1)NCc1ccc(Cl)c(Cl)c1
InChIKey: VFEOEOYDOUEBOD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo4-AM based assay
Measurement: EC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 322.24, ALogP 4.63, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Cc1cc(C)cc(-c2cccc(COc3ccccc3CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c2)c1
InChIKey: CCZAUZXTLVPOCB-MHZLTWQESA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse LPS1/GPR34 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 585.59, ALogP 4.96, HBA 8, HBD 3, PSA 154.61, QED 0.12
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: MDINRTAJLLWQFO-BBRYINCHSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 3360.86
Compound (SMILES): COc1cc([C@@H](C)C(=O)N2CC[C@@]3(COc4cc(-c5ncccn5)c(C)nc4N3)C2)c(F)cn1
InChIKey: GDRJSPPVRGELGB-SHACYNPGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R in CHO cells measured for 24 hrs
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 464.5, ALogP 2.97, HBA 8, HBD 1, PSA 102.36, QED 0.63
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2ccc(OCCCCc3ccccc3)cc2)SC1=S
InChIKey: VPBAQDCXZWPWQZ-SILNSSARSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21(DE3)pLysS using L-idose as substrate by NADPH oxidation based absorbance analysis
Measurement: IC50 = 60700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 441.57, ALogP 4.76, HBA 5, HBD 1, PSA 66.84, QED 0.33
Compound (SMILES): Nc1nc2cc(-c3nn(CCCC(=O)OCCCCCCO[N+](=O)[O-])c4ncnc(N)c34)ccc2o1
InChIKey: MIXSRICRWPNYQG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using Ulight-4E-BP1 peptide as substrate incubated for 45 mins in presence of ATP by Lance Ultra assay
Measurement: IC50 = 19.83 nM (pChEMBL 7.699999809265137)
Descriptors: MW 498.5, ALogP 2.89, HBA 13, HBD 2, PSA 200.34, QED 0.12
Compound (SMILES): COc1ccc2/c(=N/O)cc(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)oc2c1
InChIKey: SHHBTMYEZIAARC-PTGBLXJZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 9420 nM (pChEMBL 5.03000020980835)
Descriptors: MW 522.38, ALogP 2.64, HBA 7, HBD 1, PSA 112.65, QED 0.42
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CSc2nc3ccc(C)cc3c(=O)n2-c2ccccc2)CC1
InChIKey: RGVRRCHGNYFEJB-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of PNP (unknown origin) by fluorescent based microplate reader analysis
Measurement: IC50 = 1878 nM (pChEMBL 5.730000019073486)
Descriptors: MW 480.59, ALogP 3.52, HBA 7, HBD 1, PSA 93.53, QED 0.43
Compound (SMILES): Cc1n[nH]c2c1[C@@H](c1ccc(F)c(F)c1)c1c(N)n[nH]c1O2
InChIKey: VJIRTJXCKSBRDG-SNVBAGLBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using L-tryptophan as substrate assessed as reduction in N-formyl kynurenine formation by UV-visible spectroscopic analysis
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 303.27, ALogP 2.59, HBA 4, HBD 3, PSA 92.61, QED 0.5
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccc(CC(C)C)c(C#N)c3)c(Cl)c2)cc1
InChIKey: FDOBREZCQZUWDH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at biotinylated APC-labeled RORgammat LBD (unknown origin) assessed as increase in recruitment of europium-labeled SRC1 coactivator peptide incubated for 1 hr by dual FRET assay
Measurement: EC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 544.5, ALogP 6.85, HBA 4, HBD 2, PSA 99.06, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cc(-c2c(-c3ccccc3)oc3ncnc(NC4CCCC4)c23)ccc1N(C)CCN(C)C
InChIKey: UBAALXRHTDKGDF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 524.67, ALogP 6.03, HBA 7, HBD 2, PSA 86.53, QED 0.24
Compound (SMILES): CC1(C)CC1CNCc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: NFNNGNPGGGAFBH-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 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 430.51, ALogP 2.41, HBA 7, HBD 2, PSA 92.8, QED 0.47
Compound (SMILES): COc1ccc2nccc(OC[C@H]3CC[C@H](NC(=O)c4cc(F)c(Cl)c(F)c4)CC3)c2n1
InChIKey: FYPOBLBTEPBGQV-CTYIDZIISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling incubated for 30 mins in presence of ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.9, ALogP 4.94, HBA 5, HBD 1, PSA 73.34, QED 0.53
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC(CCC#N)C3)n2)sn1
InChIKey: LMPLILRWPQMYES-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 314.42, ALogP 3.03, HBA 7, HBD 1, PSA 77.73, QED 0.91
Compound (SMILES): Fc1ccc(COc2ccc(CNCc3ccncc3)cc2)cc1
InChIKey: DYLDEGCNEKRIMA-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of wild-type Mycobacterium tuberculosis Eis expressed in Escherichia coli BL21(DE3) cells incubated for 5 mins by Ellman's method
Measurement: IC50 ~ 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 322.38, ALogP 4.09, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2cc(F)ccc2Cl)CC1
InChIKey: JKFNMNMCQLLOFP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 7703 nM (pChEMBL 5.110000133514404)
Descriptors: MW 491.95, ALogP 4.57, HBA 4, HBD 2, PSA 81.33, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(-c3ccccc3)n(-c3ccc(F)cc3)n2)cc1
InChIKey: ZXBPLZQLNIALAI-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 = 2251 nM (pChEMBL 5.650000095367432)
Descriptors: MW 452.47, ALogP 3.36, HBA 6, HBD 3, PSA 132, QED 0.43
Compound (SMILES): C[C@@H]1CN(c2ccc3c(N)nncc3c2)CCN1c1cccc(F)c1
InChIKey: YWVCLDPZBUOCNK-CYBMUJFWSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of human recombinant N-terminal IgG tagged and C-terminal His tagged C1S (358 to 688 aa residues) expressed in HEK293 cells using Z-Lys-SBzl peptide as substrate pretreated with compound followed by substrate addition incubated for 60 mins
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 337.4, ALogP 3.07, HBA 5, HBD 1, PSA 58.28, QED 0.78
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CSCc2cccc(n2)CSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: AEMVGSPCLOHJOG-GBPBLIGGSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to his sumo tagged N-terminal WDR5 (23 to 483 residues) (unknown origin) incubated for 3 hrs by HTRF binding assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 1275.48
Compound (SMILES): COc1ccc(/C=C/c2ccccc2[N+](=O)[O-])cc1OC
InChIKey: AAICSQDTJISOED-VQHVLOKHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 3198.9 nM (pChEMBL 5.5)
Descriptors: MW 285.3, ALogP 3.78, HBA 4, HBD 0, PSA 61.6, QED 0.48
Compound (SMILES): O=C(CSc1nc2nccnc2c(=O)n1CCc1ccccc1)Nc1nc(-c2ccc(OC(F)F)cc2)cs1
InChIKey: BPIKTNYUOIDKHW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 566.62, ALogP 4.88, HBA 10, HBD 1, PSA 111.89, QED 0.19
Compound (SMILES): COc1ccc(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)(COC4CCC4)C3)cn2)cc1F
InChIKey: WLGCCCLQJAMXCP-MUUNZHRXSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-36 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L73
Assay: Inhibition of human recombinant NSD1 incubated for 2 hrs by AlphaLISA method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 532.62, ALogP 3.53, HBA 10, HBD 2, PSA 130.23, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1c[nH]c2ccccc12
InChIKey: SUHWJVYRTNIMGJ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual KI-hSTING-R232 cells assessed as cGAMP-induced IRF luciferase expression incubated for 2 hrs by QUANTI-Luc reagent based luciferase reporter assay
Measurement: IC50 = 525.5 nM (pChEMBL 6.28000020980835)
Descriptors: MW 330.19, ALogP 4.57, HBA 1, HBD 3, PSA 56.92, QED 0.63
Compound (SMILES): CC1CCCN(CCCOc2ccc(-c3ccccc3)cc2)C1
InChIKey: JQSUQSBYNIJANZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 309.45, ALogP 4.85, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): COc1cccc(Cn2c(NCC(N)=O)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: FCXDRSYAIBQZIE-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of PCSK9 transcriptional activity in human HepG2 cells stably expressing luciferase reporter plasmid containing PCSK9 promoter assessed as decrease in luciferase activity incubated for 24 hrs by Luciferase assay
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 372.39, ALogP -0.61, HBA 9, HBD 2, PSA 126.17, QED 0.59
Compound (SMILES): CC(C)Nc1ccc(NS(=O)(=O)C(C)C)c(Nc2ccc3[nH]nnc3c2)n1
InChIKey: USIHGSQNFWYEGV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 389.49, ALogP 3.07, HBA 7, HBD 4, PSA 124.69, QED 0.49
Compound (SMILES): NC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2-c1ccc(F)cc1
InChIKey: HUCYSCQPOHNTGD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 365.32, ALogP 1.72, HBA 6, HBD 3, PSA 126.89, QED 0.51
Compound (SMILES): O=C(O)C1=CCCN(COC/N=C/c2ccccc2-c2ccc(Cl)cc2Cl)C1
InChIKey: IZLDSGSZJVNADF-BHGWPJFGSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake
Measurement: IC50 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 419.31, ALogP 4.73, HBA 4, HBD 1, PSA 62.13, QED 0.52
Compound (SMILES): Cc1c[nH]c2c(C(=O)N[C@@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cccc12.Cl
InChIKey: ZRUGEXRLZMXLCM-MRFVOJSPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 499.61, ALogP 3.54, HBA 5, HBD 4, PSA 97.82, QED 0.44
Compound (SMILES): C=CC(=O)N1CCC(N2N=C(Nc3ccc(Oc4cccnc4)cc3)c3c[nH]c4ncnc2c34)CC1
InChIKey: HFDYADQPZQHNLB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 480.53, ALogP 3.92, HBA 8, HBD 2, PSA 111.63, QED 0.42
Compound (SMILES): NC(=O)CNCc1ccc(COc2cccc(OCc3ccccc3)c2)cc1
InChIKey: FXUSUTYFCQROPU-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 (unknown origin) using D-Sph as substrate incubated for 40 mins by ADP-Glo Plus luminescence kinase assay
Measurement: IC50 = 30430 nM (pChEMBL 4.519999980926514)
Descriptors: MW 376.46, ALogP 3.42, HBA 4, HBD 2, PSA 73.58, QED 0.57
Compound (SMILES): COc1ncc(-c2ccc3ncc(-c4cn(CCCN5CCOCC5)nn4)n3n2)cc1NS(C)(=O)=O
InChIKey: ZZADACQWOYYCBA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase-Glo plus luminescent assay
Measurement: IC50 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 513.58, ALogP 1.15, HBA 12, HBD 1, PSA 141.66, QED 0.35
Compound (SMILES): CC1C(=O)N(CC(=O)NCCOCCOCCOCCNC(=O)CCc2cc(Cl)c(Oc3ccsc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: SUNCEYFCZVEROV-IJLUWNCYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in human HEK293 cells co-expressing CRE-driven luciferase reporter gene assessed as luciferase activity incubated for 5.5 hrs by Steady-Glo based luciferase assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 1075.05
Compound (SMILES): CSCC[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: VMIAJUSLERTGHJ-PEQMDWPLSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 in human SUP-T1 cells incubated for 2 hrs by flow cytometry analysis
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1475.85
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)C2)cc1
InChIKey: LHIXDFRNBOEPTF-SQFSSCTGSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged human recombinant JNK1 expressed in insect cells incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 586.7, ALogP 4.84, HBA 8, HBD 2, PSA 107.76, QED 0.24
Compound (SMILES): CC(=O)N(CC#Cc1ccc(C(F)(F)F)c(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QNRXUVUXBGRCJO-DOVSJBTNSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Binding affinity to full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant preincubated for 30 mins followed by FP probe addition measured after 30 mins by fluorescence polarization competition assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 549.94, ALogP 2.39, HBA 7, HBD 3, PSA 134.57, QED 0.33
Compound (SMILES): CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1
InChIKey: CGVFCUKXMBCVDO-VYIQYICTSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of METTL3/METTL14 (unknown origin)
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 426.48, ALogP 4.86, HBA 5, HBD 2, PSA 94.36, QED 0.57
Compound (SMILES): COc1cnc(Cl)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CCO[C@H]2C)s1
InChIKey: WDIJHNXXFBPTDH-GWCFXTLKSA-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 479.92, ALogP 3.91, HBA 9, HBD 1, PSA 108.35, QED 0.53
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2c(F)cc(-c3cccc4ocnc34)cc2F)CCC1
InChIKey: DVZMDIYCVQQNSC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1-LBD transfected in HEK293T cells co-transfected with pFR-Luc/pRL-SV40 assessed as transfection efficiency by measuring luciferase activity measured after 16 hrs by Gal4 hybrid reporter gene assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 384.34, ALogP 4.28, HBA 4, HBD 2, PSA 92.43, QED 0.7
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c(F)cc1Br
InChIKey: XHZPSFCPCRXPEP-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at CLuc-tagged human GPR27 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 463.33, ALogP 4.95, HBA 3, HBD 2, PSA 75.27, QED 0.56
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ccc3nncn3c2)c(=O)cc1N1CCCC1
InChIKey: IWVUURKJRBWUCB-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC assessed as reduction in LPS-induced TNF level preincubated for 30 mins followed by LPS-stimulation and measured after 6 hrs by MSD assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.44, ALogP 1.65, HBA 8, HBD 1, PSA 97.42, QED 0.72
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2cc1COCCCCOCc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: DWBVOWNYMAESQS-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 553.61, ALogP 4.05, HBA 8, HBD 2, PSA 97.84, QED 0.5
Compound (SMILES): CCOc1cncc(-c2ccc(C(=O)NC(CC)c3ccnc(NS(=O)(=O)C4CC4)n3)nc2)n1
InChIKey: RPUDINJOPPNXHM-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 483.55, ALogP 2.51, HBA 9, HBD 2, PSA 148.95, QED 0.44
Compound (SMILES): CCCCCCCCCOc1ccc(-c2cccc(C(=O)O)c2)c(C(=O)O)c1
InChIKey: AKPZTRZWGWGJOK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) PTPase activity using DiFMUP as substrate incubated for 20 mins by fluorescence plate reader assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 384.47, ALogP 5.88, HBA 3, HBD 2, PSA 83.83, QED 0.45
Compound (SMILES): FC(F)(F)c1cccc(Cn2ccc3cc(-c4cnc(NCc5ccco5)n5cnnc45)ccc32)c1
InChIKey: UKQCXEZKUYYLNE-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 = 41.55 nM (pChEMBL 7.380000114440918)
Descriptors: MW 488.47, ALogP 6.02, HBA 7, HBD 1, PSA 73.18, QED 0.31
Compound (SMILES): CC(C)c1nn(CC(=O)N[C@H]2C[C@@](C)(O)C2)c(=O)c2cc3c(n12)CC(C)(C)C3
InChIKey: JGGBBNWPWLGZIS-QCKZDCLWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in Il-1beta production preincubated for 0.5 hrs followed by LPS treatment for 3.5 hrs and further addition of ATP measured after 45 mins
Measurement: IC50 = 148.9 nM (pChEMBL 6.829999923706055)
Descriptors: MW 386.5, ALogP 1.77, HBA 6, HBD 2, PSA 88.63, QED 0.84
Compound (SMILES): COc1ccc([C@H](C)NC(=O)Cn2ncc3ccc(C)n3c2=O)cc1
InChIKey: MJYHWYQXJVLEFX-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 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 340.38, ALogP 1.69, HBA 6, HBD 1, PSA 77.63, QED 0.77
Compound (SMILES): FC(F)Oc1cc(-n2cc(COc3cnccn3)nn2)ccc1Cl
InChIKey: VIGALIAOABUJRA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: NMDA receptor FLIPR assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 149 mM NaCl, 4 mM KCl, 2 mM CaCl2, and 1.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (149 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to EC80 (standard assay) or EC40 (HTS assay) is used to maximize the assay's signal window or the ability to detect NMDA receptor antagonists and negative allosteric modulators, respectively. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 353.72, ALogP 2.89, HBA 7, HBD 0, PSA 74.95, QED 0.68
Compound (SMILES): COc1cc(C(CC=C(C)C)OC(=O)CC(C)C)c(OC)c2c1/C(=N/O)C=C/C2=N\O
InChIKey: KSNHMNQDRBNSEV-MUPYBJATSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BB3 stably overexpressed in human NCI-H1299 cells assessed as increase in IP-1 accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 822.24 nM (pChEMBL 6.079999923706055)
Descriptors: MW 430.5, ALogP 4.62, HBA 8, HBD 2, PSA 109.94, QED 0.27
Compound (SMILES): Cc1cc2cccc(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)c2[nH]1.Cl
InChIKey: KDIVCCWYANZGPG-VUCFCCPOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 499.61, ALogP 3.54, HBA 5, HBD 4, PSA 97.82, QED 0.44
Compound (SMILES): Cn1cc(CNC(=O)[C@@H]2Cc3cccc(c3)Oc3cccc(c3)C[C@H](NS(C)(=O)=O)C(=O)N[C@@H](CCN3CCCCC3)C(=O)N2)cn1
InChIKey: RHSDCPYORAUBNJ-DTXPUJKBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 665.82, ALogP 1.39, HBA 9, HBD 4, PSA 163.76, QED 0.28
Compound (SMILES): COc1ccccc1-c1cc(C)ncc1C(=O)Nc1nnc(OCc2ccc(Cl)cn2)s1
InChIKey: HEPWAAYAIWGPLX-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of POLQ (unknown origin) incubated for 15 mins in presence of ATP and NADPH by absorbance based analysis
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 467.94, ALogP 4.8, HBA 8, HBD 1, PSA 99.12, QED 0.42
Compound (SMILES): O=C(O)C1(c2cccc(-c3ccc(OCc4c(-c5ccccc5C(F)(F)F)noc4C4CC4)cc3)c2)CC1
InChIKey: BSCDOHMVOFODOS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 519.52, ALogP 7.6, HBA 4, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): Cl.OC[C@H]1N[C@H](CCCCCCCc2ccc(F)c(F)c2F)[C@@H](O)[C@@H]1O
InChIKey: KZCFIYCXPGPYDU-RGAHYSJHSA-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 p-nitrophenyl-glycoside as substrate by spectrophotometric analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.4, ALogP 2.04, HBA 4, HBD 4, PSA 72.72, QED 0.4
Compound (SMILES): CCn1ncc(-c2cc(C)no2)c1C1CCN(CC(=O)N2CCOCC2)CC1
InChIKey: XJDDDWSRAWQMRJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counter analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 387.48, ALogP 1.9, HBA 7, HBD 0, PSA 76.63, QED 0.78
Compound (SMILES): COc1nnc(NC(=O)c2ccn(-c3cc(Cl)ncc3OC)n2)s1
InChIKey: UXTPODWQZOCVCA-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.79, ALogP 2.04, HBA 9, HBD 1, PSA 104.05, QED 0.69
Compound (SMILES): C[C@@H](CN1CC(C(=O)N2C3CC2CN(c2ncc(C(F)(F)F)cn2)C3)C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: GMDUUIKOZHNFOF-QGLTVNCISA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of human recombinant N-terminal FLAG tagged PARP7 (400 to 657 end residues) incubated for 1 hr by ELISA assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 546.48, ALogP 1.82, HBA 8, HBD 2, PSA 110.35, QED 0.53
Compound (SMILES): Cc1ccc(NC(=S)NC(C)c2cccc3ccccc23)nc1
InChIKey: XBHDXMUXHKSSHE-UHFFFAOYSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 321.45, ALogP 4.59, HBA 2, HBD 2, PSA 36.95, QED 0.69
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIKey: ONNBUGHQPXRHTD-RDJZCZTQSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JAK1 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 478.49, ALogP 2.11, HBA 10, HBD 3, PSA 127.47, QED 0.37
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3ccncc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: PFPGFIOQZHGAST-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 441.27, ALogP 4.1, HBA 6, HBD 2, PSA 97.11, QED 0.5
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](NS(C)(=O)=O)CC4)n3)ccc2C1
InChIKey: WDVWNWIIOYPZAE-KDURUIRLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 584.67, ALogP 3.56, HBA 8, HBD 4, PSA 136.55, QED 0.37
Compound (SMILES): COc1ccc(-c2ccnc3cc(C(=O)N4CCN(C(=O)c5ccccc5)C(C)(C)C4)nn23)cc1OC
InChIKey: GRLSNAJCEUCQKW-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 499.57, ALogP 3.79, HBA 7, HBD 0, PSA 89.27, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: TYKHHWAQKYVBAY-MIHBLRRSSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 in human SUP-T1 cells incubated for 2 hrs by flow cytometry analysis
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 1511.93
Compound (SMILES): Cc1ccc(N2CC3(CC2=O)CN(CCCc2ccccc2)C3)cc1
InChIKey: XJZMUFHSIIXYKP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane at 1 uM by liquid scintillation counting analysis relative to control
Measurement: Ki = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 334.46, ALogP 3.67, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cc1cc(Nc2ncc3cc(-c4ccccc4N)c(=O)n(C[C@H]4CCCO4)c3n2)ccc1N1CCN(C)CC1
InChIKey: HBTBIZLVEHXSKG-HSZRJFAPSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 525.66, ALogP 4.02, HBA 9, HBD 2, PSA 101.54, QED 0.36
Compound (SMILES): O=C(NCc1ccc2[nH]c(C(F)F)cc2c1)N1CC(COc2ccc(C(F)(F)F)cc2)C1
InChIKey: AZMCHXNXJWQIJO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In HEK293 cells assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 453.41, ALogP 5.34, HBA 2, HBD 2, PSA 57.36, QED 0.5
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)nc1-c1ccc(F)c(Cl)c1)Nc1cccc2c1ccc(=O)n2CCO
InChIKey: GGYSBCNEQWZQGC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 2.24 nM (pChEMBL 8.649999618530273)
Descriptors: MW 534.9, ALogP 5.19, HBA 5, HBD 3, PSA 96.25, QED 0.3
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3ccc(Cl)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1nc(C)nn1-c1ccc2ncsc2c1
InChIKey: UWRDJBIKYULHHZ-JQSHXNIYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of human Galectin-3
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 590.01, ALogP 3.42, HBA 12, HBD 2, PSA 133.23, QED 0.29
Compound (SMILES): Cc1c(-c2cc(N)c3cnc(Nc4ccc5c(c4)CNCC5)nc3c2)cnc2c1NCCO2
InChIKey: AAIVDWIDLZMCMC-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.52, ALogP 3.78, HBA 8, HBD 4, PSA 110.01, QED 0.36
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)ccn2)cn1
InChIKey: IWBDRRINLWOVOP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.39, ALogP 2.2, HBA 6, HBD 3, PSA 113.44, QED 0.45
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3scnc3c2)C(=O)N1
InChIKey: YOSRIYYLHDRWBY-ATDKOCKZSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.47, ALogP 2.77, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): Cn1ccc2cc(/C=C3\N=C(NC4CCCCCC4)NC3=O)ccc21
InChIKey: XHAWUNBEFXSQDK-LGMDPLHJSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 3.32, HBA 4, HBD 2, PSA 58.42, QED 0.65
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C/c2ccc3ncsc3c2)C(=O)N1
InChIKey: CHQYAWLKOUOTQO-BKNIFWKGSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 358.47, ALogP 2.77, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): Cc1nc(Nc2c[nH]nc2C(=O)Nc2ccc(N3CCNCC3)cc2)cc(Oc2ccccc2)n1
InChIKey: FLBKWXHOIXCGTM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK and [gamma-33P]-ATP as substrate pretreated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins in presence of 10 uM ATP by radiometric Hot-SpotSM Kinase assay
Measurement: IC50 = 11.16 nM (pChEMBL 7.949999809265137)
Descriptors: MW 470.54, ALogP 3.71, HBA 8, HBD 4, PSA 120.09, QED 0.32
Compound (SMILES): CCN(CC)C(=O)c1cc(-c2ccnn2C)nc2c1c(C(F)F)nn2-c1ccccc1
InChIKey: YFJNYMCLZGUFEA-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A4 (unknown origin) mediated catalytic activity in mouse HT-22 cells assessed as reduction in cAMP-PDE activity at 3 ug incubated with [3H]-cAMP for 10 mins by radiotracer assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.46, ALogP 4.24, HBA 6, HBD 0, PSA 68.84, QED 0.46
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)nc(N/N=C/c2cccc(O)c2)nc1N1CCOCC1
InChIKey: RMLRSFUCICBWQO-AFUMVMLFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 434.89, ALogP 3.66, HBA 8, HBD 2, PSA 106.66, QED 0.47
Compound (SMILES): Cl.N[C@H](Cc1ccc(=O)n(O)c1)C(=O)O
InChIKey: JBRVHKSSAOHJOY-FYZOBXCZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Competitive inhibition of human recombinant tyrosinase expressed in Sf9 cells using L-DOPA as substrate by Michelis-Menten based analysis
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 198.18, ALogP -0.96, HBA 5, HBD 3, PSA 105.55, QED 0.54
Compound (SMILES): O=C(O)Cc1cc(Cl)cc(OCCC2(N3CCCC3)CCN(c3nc4ccc(C(F)(F)F)nc4s3)CC2)c1
InChIKey: KAGLXEKIFXHEMB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta (138 to 441 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 569.05, ALogP 5.89, HBA 7, HBD 1, PSA 78.79, QED 0.36
Compound (SMILES): CC[C@H](C)CNCC(=O)N1CCc2sccc2C1c1cccc(C)n1
InChIKey: KYOIGHSNTIJBPW-PVCZSOGJSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of human recombinant HHAT using SHH-FAM peptide as substrate for 30 mins by acylation coupled lipophilic induction of polarization (acyl-cLIP) assay
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 357.52, ALogP 3.56, HBA 4, HBD 1, PSA 45.23, QED 0.86
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3cccc(C(F)(F)F)c3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: AGUYCCKOLIKFIG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 464.44, ALogP 4.53, HBA 4, HBD 1, PSA 87.15, QED 0.63
Compound (SMILES): CCOc1nnc(NC(=O)c2cnc(C)cc2-c2cc(Cl)ncc2OC)s1
InChIKey: IFHSCZFLTBGXOA-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 405.87, ALogP 3.62, HBA 8, HBD 1, PSA 99.12, QED 0.62
Compound (SMILES): Cn1cc(I)[n+](C)c1
InChIKey: FYOQFGVOCZGIRH-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 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 223.04, ALogP 0.45, HBA 1, HBD 0, PSA 8.81, QED 0.45
Compound (SMILES): O=S(=O)(c1ccccc1)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)nn1
InChIKey: QYZOKSXMSOLNQR-VTOAZQAJSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to Galectin-3 (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 549.58, ALogP -3.38, HBA 15, HBD 7, PSA 224.92, QED 0.18
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(C)n3Cc3ccc(C#N)cc3)cc12
InChIKey: CBSAOWNMAJFXSH-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of His tagged human recombinant CDK8/Cyclin C expressed in baculovirus expression system incubated for 15 mins by FRET-based LanthaScreen binding competition assay
Measurement: IC50 = 6.14 nM (pChEMBL 8.210000038146973)
Descriptors: MW 328.38, ALogP 3.36, HBA 5, HBD 1, PSA 83.18, QED 0.62
Compound (SMILES): CCOc1ccc(Cc2c(Cl)cccc2S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: ZLLOUMFUWPPHRL-RQXATKFSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of SGLT2 (unknown origin)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 440.95, ALogP 2.22, HBA 7, HBD 4, PSA 99.38, QED 0.52
Compound (SMILES): CCc1ccc(-c2nc(Nc3ccc(C(=O)O)cc3)nc(Oc3c(Cl)cccc3Cl)n2)cc1
InChIKey: ZZUWVBQAVLOGDG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 481.34, ALogP 6.64, HBA 6, HBD 2, PSA 97.23, QED 0.31
Compound (SMILES): CC1(C)Cc2cc(Cl)cc([C@H]3C[C@H]3CN)c2O1
InChIKey: ALNNHFGNPITCHG-ONGXEEELSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 251.76, ALogP 3.12, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): N#Cc1ccc(COc2cccc(N3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)C3=O)n2)c(F)c1
InChIKey: IDJIZVBFEAJHPA-NRFANRHFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 556.55, ALogP 3.95, HBA 8, HBD 1, PSA 133.81, QED 0.33
Compound (SMILES): N#Cc1ccc2cc1CCCCCOc1ccccc1[C@@H](CO)Nc1nc(ncc1-c1cn[nH]c1)N2
InChIKey: XLEGHHJGBPLMJY-XMMPIXPASA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using MBP protein as substrate in presence of ATP preincubated for 15 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 481.56, ALogP 4.73, HBA 8, HBD 4, PSA 131.77, QED 0.32
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)[C@H]1O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]1O)C2
InChIKey: DRJLIJVRIGWPPF-MOAVAMIZSA-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 482.55, ALogP -0.23, HBA 11, HBD 4, PSA 156.58, QED 0.39
Compound (SMILES): C#Cc1ccc(-n2nc(N)c(C(=O)NCc3ccc(C(=O)NO)cc3)n2)cc1
InChIKey: MUOCLZTUKOZHKJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 376.38, ALogP 0.88, HBA 7, HBD 4, PSA 135.16, QED 0.3
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N4CCC[C@@H](C(N)=O)C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: XDWBNVSRKJFXBF-YMHPHKFRSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 470.49, ALogP -1.24, HBA 11, HBD 4, PSA 187.64, QED 0.36