lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(C2CC(=O)N(c3cccc(Cl)c3)C2)nc2ccccc21
InChIKey: QNNUEFJCOGZKHU-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of N-terminal his 6 tagged Staphylococcus aureus Fabi (1 to 771 residues) expressed in Escherichia coli BL21 incubated for 30 mins in presence of NADPH by fluorescence based microplate reader analysis
Measurement: IC50 = 3530.6 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.8, ALogP 3.75, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): O=C1Nc2cccc(Cl)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: LGVVMALEZARVAN-POHAHGRESA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 295.73, ALogP 3.71, HBA 2, HBD 2, PSA 57.78, QED 0.67
Compound (SMILES): O=C(NCc1ccccc1)[C@H](Cc1c[nH]c2ccccc12)NCc1ccc(Oc2ccccc2)cc1
InChIKey: PLTYLIXPPCXNIT-PMERELPUSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of human KCNT1 (98 to 354 residues) expressed in CHO cells assessed as reduction in thallium fluorescent signal incubated for 15 mins followed by LOX addition measured after 15 mins by FluxOR green dye based fluorescence analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 475.59, ALogP 5.98, HBA 3, HBD 3, PSA 66.15, QED 0.23
Compound (SMILES): CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)C
InChIKey: MLENSVLSIBWDTQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 (unknown origin)
Measurement: EC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 312.42, ALogP 3.75, HBA 5, HBD 1, PSA 65.96, QED 0.8
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1nc2ccc(O)cc2s1
InChIKey: YXCRPXQOLBNECK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 318.79, ALogP 3.59, HBA 4, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): COC1C=C(CNCCNC(C)=O)N=C(Nc2cccc(O)c2)N1
InChIKey: ZBNBLHQDOAMPFE-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by MST analysis
Measurement: Kd = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 333.39, ALogP 0.35, HBA 7, HBD 5, PSA 107.01, QED 0.46
Compound (SMILES): C=CC(=O)Nc1ccc(CCN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccccc4NC(=O)C=C)nc32)cc1
InChIKey: NOZQNRBLSPCZJQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 (445 to 753 residues) using preincubated for 30 mins followed by ATP plus poly (4:1 glu, tyr) addition and measured after 30 mins by ADP-Glo reagent based plate reader analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 619.68, ALogP 5.68, HBA 8, HBD 3, PSA 138.02, QED 0.17
Compound (SMILES): Cc1cccc(-c2nc(NC(=O)[C@H]3CCCCN3)sc2-c2ccc3ncnn3c2)n1
InChIKey: YNYLDDRHQAELIL-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli incubated for 60 mins in presence of ATP by microplate scintillation counter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 419.51, ALogP 3.3, HBA 8, HBD 2, PSA 97.1, QED 0.53
Compound (SMILES): O=C(N[C@@H](CCc1ccccc1)C(=O)O)c1cccc(OCc2cccnc2)c1
InChIKey: ODRFIMKPHNRVES-NRFANRHFSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 68500 nM (pChEMBL 4.159999847412109)
Descriptors: MW 390.44, ALogP 3.48, HBA 4, HBD 2, PSA 88.52, QED 0.58
Compound (SMILES): CCCCc1ccc(C(=O)Nc2cnc3ccccc3c2N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: PAEKEXVLLIYBFK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 478.64, ALogP 6.15, HBA 4, HBD 1, PSA 48.47, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)Oc1c(O)ccc3c1[C@@H](C2)N(C)CC3
InChIKey: ITGZZZYNPULRNZ-CYBMUJFWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of D1 receptor (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 327.38, ALogP 3.29, HBA 5, HBD 1, PSA 51.16, QED 0.92
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1cccc(Nc2cc(Cc3cccc(C(F)(F)F)c3)ccn2)c1)[C@@H](C)O
InChIKey: VIHRZNGUSHPCIP-QRQCRPRQSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at wildtype human GPR52 transfected in HEK293 cells assessed as increase in cAMP level incubated for 15 mins by microbeta2 microplate counter based Glosensor assay
Measurement: EC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 487.48, ALogP 4.09, HBA 6, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)c(C#N)c1
InChIKey: ASYBGINCTJABDB-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.42, ALogP 3.47, HBA 7, HBD 1, PSA 84.87, QED 0.77
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)NC(=O)COCCOc2ccc(F)cc2CN1C#N
InChIKey: NELMAQCQYVSAFW-IBGZPJMESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 426.45, ALogP 1.62, HBA 6, HBD 1, PSA 94.9, QED 0.73
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIKey: JAHUHEDUDMTTTF-POHZVDBMSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Inhibition of NanoLuc-fused VHL (unknown origin) transfected in live HEK293 cells using NanoGlo as substrate incubated for 1 hrs by tracer based NanoBRET assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 486.64, ALogP 2.81, HBA 6, HBD 3, PSA 111.63, QED 0.58
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)NC(C)c3ccc(F)cc3)cc1C2=O
InChIKey: WLQFCUWXLOSRHW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 381.2 nM (pChEMBL 6.420000076293945)
Descriptors: MW 384.39, ALogP 3.45, HBA 6, HBD 1, PSA 89.27, QED 0.58
Compound (SMILES): O=C(O[C@@H]1CCNC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BTHKGPGOSQHWIW-KMLKFPRHSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 409.53, ALogP 2.38, HBA 5, HBD 3, PSA 77.59, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(N(C)C)c(CNc2nc(OC3CCN(C)CC3)nc3c(C(C)C)cnn23)c1
InChIKey: MKMYESDQHHBPQN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 480.62, ALogP 3.36, HBA 9, HBD 2, PSA 99.92, QED 0.51
Compound (SMILES): CCN(CC)c1ccc2nc3c4cc(OCC(=O)NCCCCCOc5ccc(-c6cc7ccccc7c7c6OP(=O)(O)Oc6c(-c8ccccc8)cc8ccccc8c6-7)cc5)ccc4c(=O)cc-3oc2c1
InChIKey: HQYQMGDQSCNOGT-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 976.03, ALogP 13.22, HBA 10, HBD 2, PSA 149.66, QED 0.04
Compound (SMILES): N#Cc1cnn2c(Nc3cn(CCN4CCOCC4)cn3)cc(Nc3cccc(-n4cnnc4)c3)nc12
InChIKey: VSXLRDFDVCUEDM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 496.54, ALogP 2.2, HBA 13, HBD 2, PSA 139.04, QED 0.33
Compound (SMILES): O=C(c1ccnc2ccc(Br)cc12)N1CC[C@H]1CNS(=O)(=O)C(F)(F)F
InChIKey: LNYYFGFWPXTBOK-JTQLQIEISA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK-293T cells assessed as inhibition rate by measuring [C14}-uric acid uptake measured after 8 mins by MicroBeta2 scintillation counting analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 452.25, ALogP 2.65, HBA 4, HBD 1, PSA 79.37, QED 0.77
Compound (SMILES): [2H]c1c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)c(F)cc(C)c1-n1cnc(C2CC2)c1
InChIKey: YIDDLAAKOYYGJG-MMIHMFRQSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 445.5, ALogP 4.68, HBA 7, HBD 1, PSA 90.52, QED 0.47
Compound (SMILES): CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(OCc2cn(CC(=O)NCc3ccc(C(=O)O)cc3)nn2)cc1
InChIKey: QRGFWYKEVKWHRW-VYYCAZPPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 585.02, ALogP 4.33, HBA 8, HBD 2, PSA 139.01, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc(CNc2nc(NC3CCN(C)CC3)nc3c(C(C)C)cnn23)cc1
InChIKey: ZHVGDOYWNSYNSU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 436.56, ALogP 3.32, HBA 8, HBD 3, PSA 99.48, QED 0.52
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCOCCOC(=O)NC34CC5CC(CC(NCC(=O)N6Cc7ccc(F)cc7C6)(C5)C3)C4)cccc12
InChIKey: WFCLJELYXOZXJF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 707.87, ALogP 4.29, HBA 8, HBD 3, PSA 129.31, QED 0.22
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N(C)C)cc2cn[nH]c12
InChIKey: GBGLFLXVPLCTQC-PIKZIKFNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Inhibition of CGRP (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 509.57, ALogP 2.08, HBA 6, HBD 3, PSA 132.97, QED 0.38
Compound (SMILES): CC(=O)c1ccc(N2CCN(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)CC2)nc1
InChIKey: GKUZJQFRDKNPNN-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 COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 425.53, ALogP 3.47, HBA 6, HBD 1, PSA 82.97, QED 0.68
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3n2)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: HDKZJMGFRSXWSJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 505.62, ALogP 5.9, HBA 6, HBD 0, PSA 66.88, QED 0.3
Compound (SMILES): C[C@@H](O)c1ccc(-n2c(=O)c(-c3ccc4nn(C)cc4c3)cc3[nH]nc(C4CC4)c32)cc1
InChIKey: IREHPPDMYBJZHX-CQSZACIVSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a in human HCT116- MTAP null cells assessed as reduction in symmetric dimethyl arginine formation incubated for 48 hrs by Hoechst 33342 staining based fluorescence analysis
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 425.49, ALogP 4.2, HBA 6, HBD 2, PSA 88.73, QED 0.45
Compound (SMILES): O=C(Nc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1)c1ccc(Cl)cc1
InChIKey: RRTAJDNFRBVULR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.9, ALogP 5.31, HBA 2, HBD 3, PSA 56.92, QED 0.44
Compound (SMILES): N#Cc1ncc(Nc2ncc3c(ccc(=O)n3CC(F)(F)F)n2)cc1N[C@H]1CC[C@@H](N)CC1
InChIKey: XUCNEJXVAHTTDA-BETUJISGSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) preincubated with compound for 10 mins followed by ATP addition and measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 458.45, ALogP 3.05, HBA 9, HBD 3, PSA 134.54, QED 0.53
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ncccc21)NC[C@H](NC(=O)c1c(F)cc(-c2ccccc2)cc1Cl)C(=O)O
InChIKey: CPLSKPXBSSVARR-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 511.9, ALogP 2.18, HBA 6, HBD 4, PSA 146.18, QED 0.29
Compound (SMILES): Cc1ccccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: OZASCPMZYOIXGH-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 322.41, ALogP 3.9, HBA 5, HBD 1, PSA 51.85, QED 0.8
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cccc(OCc2cccnc2)c1)C(=O)O
InChIKey: XGLHGHJWPMVVAE-MRXNPFEDSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 64800 nM (pChEMBL 4.190000057220459)
Descriptors: MW 328.37, ALogP 2.5, HBA 4, HBD 2, PSA 88.52, QED 0.82
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(O)cc2-c2ccsc2)c1
InChIKey: VHWZULQJVNOBJE-OWOJBTEDSA-N
Target: E3 ubiquitin-protein ligase pellino homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FA3
Assay: Binding affinity to PELI1 FHA domain (unknown origin) expressed in Escherichia coli BL21(DE3) competent cell measured after 1 min by fluorescence quenching assay
Measurement: Kd = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 310.37, ALogP 4.7, HBA 4, HBD 3, PSA 60.69, QED 0.61
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5s4)n3c2)cc1)N1CCOCC1
InChIKey: KGLJXZUKNYLHMK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 439.54, ALogP 5.36, HBA 5, HBD 0, PSA 46.84, QED 0.38
Compound (SMILES): Cc1cc(C#N)ccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: JQCRPRUZPRBXNX-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 347.42, ALogP 3.77, HBA 6, HBD 1, PSA 75.64, QED 0.78
Compound (SMILES): COc1ccc(C(C)Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: IFMBILYAQMAGKX-JTXMXDKBSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of AMPK alpha1/AMPKbeta1/AMPKgamma1 (unknown origin) using SAMS peptide as substrate incubated for 20 mins in presence of [gamma-32P]ATP by scintillation counter analysis
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 401.42, ALogP 0.62, HBA 10, HBD 4, PSA 134.78, QED 0.47
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@@H](N)CCCCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: FUCFCQJDVXDRBH-QPUXBDTESA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 7051 nM (pChEMBL 5.150000095367432)
Descriptors: MW 1030.06
Compound (SMILES): COCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(C#Cc5ccnc6[nH]ncc56)c4)ccc23)cc1
InChIKey: JOSUWBQNUKVUJH-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 541.61, ALogP 6.06, HBA 6, HBD 2, PSA 94.06, QED 0.2
Compound (SMILES): O=C(O[C@H]1CCNC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BTHKGPGOSQHWIW-MYIZJDFTSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 409.53, ALogP 2.38, HBA 5, HBD 3, PSA 77.59, QED 0.66
Compound (SMILES): N#Cc1cn(C2CCCC2)c2ccc(-c3cc(C(=O)O)no3)cc12
InChIKey: ZOYCTTWTEVEOOM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate by measuring uric acid formation measured 30 secs interval for 5 mins by spectrophotometry analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 321.34, ALogP 3.98, HBA 5, HBD 1, PSA 92.05, QED 0.79
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccc(O)cc1
InChIKey: HDTBYABTJXGAHX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by DTNB based Ellman's colorimetric method
Measurement: IC50 = 1148 nM (pChEMBL 5.940000057220459)
Descriptors: MW 398.42, ALogP 3.32, HBA 6, HBD 2, PSA 97.11, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1C#Cc1cnc2cccnn12
InChIKey: UAMZRJGCWOTXOZ-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 432.39, ALogP 4.01, HBA 6, HBD 1, PSA 77.75, QED 0.48
Compound (SMILES): Cn1cc2cc(/N=c3\[nH]c(=O)n(Cc4cn(CCCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIKey: OKSDXABBDHCBNZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 859.18, ALogP 2.04, HBA 15, HBD 3, PSA 233.33, QED 0.13
Compound (SMILES): CCn1cc(C(=O)O)c2ccc(N3CCC4(CC3)CC(COCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc21
InChIKey: SAKQVSXXZNXIAW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD using SRCI coactivator peptide by Alphascreen assay
Measurement: EC50 = 471.3 nM (pChEMBL 6.329999923706055)
Descriptors: MW 623.67, ALogP 8, HBA 7, HBD 1, PSA 89.96, QED 0.19
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)N(C(=O)CNC(=O)c2cccs2)CCCOc2c(Cl)cccc2CN1C#N
InChIKey: IBQXXYZTUWXAPY-QHCPKHFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 566.08, ALogP 3.71, HBA 7, HBD 1, PSA 105.98, QED 0.47
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(NC(=O)c4cn(C5CC5)cn4)c3)n2)C1
InChIKey: DOSFMPDOTBERPS-QHCPKHFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) phosphorylation transfected in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 493.57, ALogP 4.36, HBA 7, HBD 1, PSA 97.94, QED 0.39
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1
InChIKey: ZNLHQQDRJSHUDJ-JXMROGBWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 338.41, ALogP 2.06, HBA 4, HBD 3, PSA 83.12, QED 0.39
Compound (SMILES): C=CC(=O)N1CC(n2cc(-c3ccncc3)c(-c3cccc(/C=C/c4ncc(C5CC5)o4)c3)n2)C1
InChIKey: CNXZMBZMINDUGS-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) phosphorylation transfected in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 463.54, ALogP 5.22, HBA 6, HBD 0, PSA 77.05, QED 0.35
Compound (SMILES): CC[N+]1(CC)CCN(c2ccc(C(=O)Nc3cccc(C)c3)cc2)CC1.[I-]
InChIKey: JTLLUXHWCVWJJT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGM1
Assay: Agonist activity at human alpha9 nAChR expressed as xenopus laevis oocytes assessed as increase in receptor desensitization measured after 120 secs by two-electrode voltage-clamp electrophysiology method
Measurement: EC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 352.5, ALogP 3.92, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): COc1ccc(/N=N\c2cc(-c3cc(OC4CCOCC4)c4ncnc(C)c4c3)cnc2OC)cc1
InChIKey: IKQIVZRPBBDMHY-MVJHLKBCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) preincubated for 30 sec under shaking condition followed by 15 mins incubation at 25 degreeC and measured after 60 mins of substrate addition (compound prepared in presence of 365 nm UV light irradiation) by ADP-Glo reagent based assay
Measurement: IC50 = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 485.54, ALogP 5.99, HBA 9, HBD 0, PSA 100.31, QED 0.3
Compound (SMILES): CC(=O)NCCN(c1ccc(F)cc1)c1cccc(Br)c1
InChIKey: CDZDLQXUNHNNAQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity to human recombinant MT1 receptor in NIH3T3 cells assessed as inhibition constant incubated for 90 mins
Measurement: Ki = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 351.22, ALogP 3.86, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): COc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)cc(Br)c1OS(=O)(=O)c1ccccc1C
InChIKey: FWZXLBLAODSAKH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged human PARP1 incubated for 30 mins by chemiluminescence based UV/visible spectrophotometric analysis
Measurement: IC50 = 12.38 nM (pChEMBL 7.909999847412109)
Descriptors: MW 516.37, ALogP 4.18, HBA 6, HBD 2, PSA 124.37, QED 0.37
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: LYBPJUVZLYIMKN-LWSSLDFYSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 492.58, ALogP 0.84, HBA 5, HBD 3, PSA 133.04, QED 0.53
Compound (SMILES): CC(=O)Nc1cccc(-c2nn(CCC3CCN(C(C)=O)CC3)c3ncnc(N)c23)c1
InChIKey: KQPYMHROKPFKBM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.51, ALogP 2.68, HBA 7, HBD 2, PSA 119.03, QED 0.65
Compound (SMILES): CC(=O)N1CCC(CCn2nc(-c3ccc4[nH]ccc4c3)c3c(N)ncnc32)CC1
InChIKey: MHRWDUFPJHUNHX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) incubated for 2 hrs in presence of ATP by ADP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 403.49, ALogP 3.21, HBA 6, HBD 2, PSA 105.72, QED 0.54
Compound (SMILES): CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N[C@H]1CCCC[C@H]1NC(=O)c1cncc2ccccc12
InChIKey: BPLNOSFMIIASSJ-VQTJNVASSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 recombinant 3CLpro using fluorogenic substrate (Dabcyl-KTSAVLQ]SGFRK M-E
Measurement: IC50 = 64600 nM (pChEMBL 4.190000057220459)
Descriptors: MW 526.39, ALogP 4.42, HBA 6, HBD 3, PSA 126.26, QED 0.32
Compound (SMILES): O=C(c1ccc(-n2cnnn2)cc1)N1CCCC(Nc2ccc3c(c2)OCO3)C1
InChIKey: PBXCPGRIASFYQK-UHFFFAOYSA-N
Target: Insulin-like growth factor 2 mRNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZI8
Assay: Inhibition of full length recombinant IGF2BP1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 91090 nM (pChEMBL 4.039999961853027)
Descriptors: MW 392.42, ALogP 2.11, HBA 8, HBD 1, PSA 94.4, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(-c4cccnc4F)cn(C)c3c2)cc1C#Cc1cnc2cccnn12
InChIKey: IHYSXEXJCJFWPA-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 500.54, ALogP 5.38, HBA 6, HBD 1, PSA 77.11, QED 0.26
Compound (SMILES): Cc1c(Br)c(Br)cc2c1nc(N1CCNCC1)n2C1CCOCC1
InChIKey: NMCZSPLOTVSBEU-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of tracer 236 from CDK8/cyclin C (unknown origin) preincubated for 15 mins followed by tracer addition and measured after 60 mins by FRET based lanthascreen assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 458.2, ALogP 3.63, HBA 5, HBD 1, PSA 42.32, QED 0.75
Compound (SMILES): C[C@@H](COCCC(=O)N1CCC(Nc2ncc(C(=O)NO)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: ZOAMWWAZQUCBSQ-LBPRGKRZSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of N-terminal FLAG tagged human PARP7 (400 to 657 residues) preincubated for 10 mins followed by PARP substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 528.49, ALogP 1.01, HBA 10, HBD 5, PSA 174.46, QED 0.17
Compound (SMILES): CN(CCCCO)c1nc(N)c(C(=O)NC(=N)N)nc1Cl
InChIKey: SYEBKUXSIFZQRA-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14940
Assay: Inhibition of human NHE5 transfected in chinese hamster PS120 cells measured after 9 mins by BCECF-AM staining based NH4Cl pre-pulse method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 315.76, ALogP -0.46, HBA 7, HBD 5, PSA 154.24, QED 0.27
Compound (SMILES): COc1ccc(-c2c[nH]c3ccc(C(=O)N[C@H]4COc5ccccc5N(C)C4=O)cc23)c(OC)c1
InChIKey: GYLJGMGBGIHRQT-QFIPXVFZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIP1 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 471.51, ALogP 4.01, HBA 5, HBD 2, PSA 92.89, QED 0.46
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(NC(=O)C3(F)CC3)cc2)n2ncc(C(C)C)c2n1
InChIKey: KNBMQUZJLISDFQ-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 77.01 nM (pChEMBL 7.110000133514404)
Descriptors: MW 455.54, ALogP 3.48, HBA 8, HBD 4, PSA 116.47, QED 0.37
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2CCc2ccccc2)n(C)c1=O
InChIKey: SGVGRVWTGVCNCI-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 442.52, ALogP 2.81, HBA 7, HBD 2, PSA 89.64, QED 0.41
Compound (SMILES): Cc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C)c(-n4nc5ccccc5n4)c3)c2)c(-n2nc3ccccc3n2)c1
InChIKey: YQOACCINYYZPMD-UHFFFAOYSA-N
Target: Insulin-like growth factor 2 mRNA-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M1
Assay: Binding affinity to full length IGF2BP2 (unknown origin) assessed as dissociation constant
Measurement: Kd = 93200 nM (pChEMBL 4.03000020980835)
Descriptors: MW 580.6, ALogP 6.21, HBA 10, HBD 0, PSA 114.02, QED 0.17
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1cnn(Cc2ccccc2)c(=O)c1C1CCCC1
InChIKey: YFTKJBZLQYMRLA-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-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.5, ALogP 3.37, HBA 8, HBD 2, PSA 122.51, QED 0.63
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(N5CCC(NC(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)ccc34)n2)cn1
InChIKey: INLBHAOCYUPABD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate incubated for 45 mins by absorbance based analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 725.78, ALogP 4.64, HBA 11, HBD 2, PSA 152.92, QED 0.21
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc3c2OCCn2cncc2-3)cc1-n1cnc(C2CC2)c1
InChIKey: VYAJTUNGFPGXIH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: RBC Kinase Assay Protocol: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO were used for the assay.Myelin base protein (MPB) was prepared in freshly prepared Base Reaction Buffer. 20 ng of ASK1 kinase was delivered into the substrate solution and gently mixed. Compounds in DMSO were delivered into the kinase reaction mixture (final DMSO concentration 1%). Commercially available 33P-ATP was delivered into the reaction mixture to initiate the reaction. The kinase reaction was incubated for 120 min. at room temperature. Reactions were spotted onto P81 ion exchange paper (Whatman #3698-915). Filters were washed extensively in 0.75% Phosphoric acid. Radioactivity on filters was read, and IC50 values were determined.
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 443.48, ALogP 4.71, HBA 6, HBD 1, PSA 73.97, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(Cn2c(SCC3CCCCC3)nc3ccncc32)cc1
InChIKey: QRPHWPJMQADTTJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of LRR domain of NLRP3 inflammasome in LPS/ATP-induced human THP-1 cells assessed as inhibition of IL-1beta level pretreated for 24 hrs followed by stimulated with LPS for 3 hrs and ATP for 1 hr by ELISA relative to control
Measurement: IC50 = 10340 nM (pChEMBL 4.989999771118164)
Descriptors: MW 394.54, ALogP 5.11, HBA 5, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): Cc1noc2c1C(=O)c1oc(C(=O)N3CCSCC3)c(C)c1C2=O
InChIKey: RUPQAXQCCPDKEU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 1536.3 nM (pChEMBL 5.809999942779541)
Descriptors: MW 346.36, ALogP 1.85, HBA 7, HBD 0, PSA 93.62, QED 0.66
Compound (SMILES): CC(c1cnn(Cc2ccccc2)c(=O)c1C1CCCC1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: DRNLTPZVKYHLED-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-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 508.59, ALogP 4.05, HBA 10, HBD 2, PSA 137.63, QED 0.35
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCNC(C)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIKey: JQULRABTTLFITH-XSDYURQESA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to human ATAD2 BRD assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 2602.01
Compound (SMILES): CC(NCc1nc(-c2ccccc2)c(-c2ccccc2)o1)C(=O)O
InChIKey: OMYMMWDHFMVDEP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 322.36, ALogP 3.57, HBA 4, HBD 2, PSA 75.36, QED 0.73
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(C(=O)Nc3nnc(SCc4cccc(Br)c4)s3)cc2)S1
InChIKey: WMAPDNFKQGOPET-OQLLNIDSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 533.45, ALogP 5.17, HBA 8, HBD 2, PSA 101.05, QED 0.26
Compound (SMILES): Cc1ccc(-c2ccc(C3CCNCC3)cc2)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIKey: BNJSDDQTTZLYAC-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Class B Enzyme Assay: The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate consisting of a cephalosporin core linking 7-hydroxycoumarin to fluorescein (CCF2-FA). The enzyme (NDM-1, IMP-1 or VIM-1) and the substrate were diluted in 100 mM KH2PO4 buffer (pH 7) containing 0.005% Tween-20 and 10 μM ZnSO4. In the assay, the final concentration of enzyme was 1 pM, 2 pM and 30 pM for NDM-1, IMP-1 and VIM-1, respectively, and the final concentration of CCF2-FA was 1.25 μM. The test inhibitor was dissolved in dimethylsulfoxide and diluted 1:50 in the assay, resulting in a final concentration range of 20 uM to 0.00063 uM. In a 384-well microplate, the test inhibitor was incubated with the metallo-β-lactamase enzyme and the substrate for 2 hours at 25° C. Fluorescence at 460 nm following excitation at 405 nm was measured. The IC50 value was determined from semi-logarithmic plots of enzyme inhibition versus inhibitor concentration, with a curve generated using a 4-parameter fit.
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 398.49, ALogP 1.96, HBA 6, HBD 3, PSA 126.65, QED 0.62
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cccs1)C(C)(C)C)N(C#N)Cc1cccc(Cl)c1F
InChIKey: KTAAIKREGSDHNS-WIOPSUGQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 584.12, ALogP 4.77, HBA 6, HBD 2, PSA 105.54, QED 0.2
Compound (SMILES): CCC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc32)C1
InChIKey: YWPYNXPWKWPVAG-OAQYLSRUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild-type HER2 phosphorylation in human BT-474 cells incubated for 1 hr by In-cell Western assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 509.61, ALogP 5.36, HBA 8, HBD 0, PSA 90.96, QED 0.32
Compound (SMILES): Cc1cc(-n2cc(CN3CCO[C@H](c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N
InChIKey: HWABUIBUCAPVSQ-QFIPXVFZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 30 mins by thallium flux assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 429.48, ALogP 3, HBA 8, HBD 0, PSA 93.27, QED 0.59
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)NCCCc3ccccc3)cc1C2=O
InChIKey: YLWVBGWXLHYISO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 998.4 nM (pChEMBL 6)
Descriptors: MW 380.43, ALogP 3.18, HBA 6, HBD 1, PSA 89.27, QED 0.54
Compound (SMILES): Cc1ccccc1CSc1nnc(NC(=O)c2ccc(/C=C3/SC(=O)NC3=O)cc2)s1
InChIKey: UBEJANIKIJBOMV-MHWRWJLKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 468.59, ALogP 4.72, HBA 8, HBD 2, PSA 101.05, QED 0.31
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2Cc1ccncc1
InChIKey: FMTDCAWHWSPRLD-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of GST-tagged YTHDC1 (unknown origin) by HTRF assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 274.72, ALogP 1.96, HBA 6, HBD 1, PSA 68.52, QED 0.74
Compound (SMILES): C=C(C)C(=O)Nc1ccc(Cn2cnc3c(Cl)ncnc32)cc1
InChIKey: PVEPJQQWAOPNNQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by ELISA
Measurement: IC50 = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 327.78, ALogP 3.04, HBA 5, HBD 1, PSA 72.7, QED 0.59
Compound (SMILES): Cc1cccc(CNC(=O)c2cc(-c3nc(Nc4ccnn4C)ncc3Cl)cs2)n1
InChIKey: GJYPVFTZQSZTSB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 439.93, ALogP 3.97, HBA 8, HBD 2, PSA 97.62, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(Br)c(CSc2nnc(-c3cnccn3)o2)c1
InChIKey: VKRKOCAPDHKBTI-UHFFFAOYSA-N
Target: Piezo-type mechanosensitive ion channel component 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92508
Assay: Agonist activity at human PIEZO1 overexpressing HEK293-A cells co-expressing mCherry-piezo1 assessed as induction of calcium influx by fluo-3 based real-time flow cytometric analysis
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 417.21, ALogP 4.6, HBA 6, HBD 0, PSA 64.7, QED 0.58
Compound (SMILES): c1ccc(CNc2nc(Nc3cccc(N4CCOCC4)c3)nc3[nH]ncc23)cc1
InChIKey: SKWJXJKMZPEYJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin)
Measurement: IC50 = 2101 nM (pChEMBL 5.679999828338623)
Descriptors: MW 401.47, ALogP 3.55, HBA 7, HBD 3, PSA 90.99, QED 0.46
Compound (SMILES): Cn1cc2c(n1)c(=O)n(-c1cccnc1)c1nc(C(F)(F)F)ccc21
InChIKey: GAQRVEOLZPKJLE-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 345.28, ALogP 2.69, HBA 6, HBD 0, PSA 65.6, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@H](CCCNC(=N)NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: QRIOWSCVJSHXMY-ZRSZNMTBSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) by HotSpot profiling analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 823.99, ALogP -5.05, HBA 17, HBD 15, PSA 411.55, QED 0.03
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nnc4n3CC3(CC3)C4)n2)cc1-n1cnc(C2CC2)c1
InChIKey: IQYZSEJHNJSVSK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: ASK1 Enzymatic Test: In this test, the fluorescence-resonance energy transfer (TR-FRET) method was used to determine the inhibition effect of the test compounds on ASK1 kinase activity, and the half maximal inhibitory concentration IC50 of the compounds on ASK1 kinase activity was obtained.
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 469.52, ALogP 4.44, HBA 7, HBD 1, PSA 90.52, QED 0.47
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCCNC(C)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCNC(C)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIKey: GMWLQVDMKBRDQU-AALHRUSESA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to human ATAD2B BRD assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 62800 nM (pChEMBL 4.199999809265137)
Descriptors: MW 2644.05
Compound (SMILES): CC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OCC(O)CNCc3ccc(Cl)cc3)cc12
InChIKey: RVFUPXKGQCCPLY-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P27986
Assay: Inhibition of P13Kalpha (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477, ALogP 5.63, HBA 5, HBD 2, PSA 63.49, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(CN2CCCC2)ccc1-c1ccc(OC)cc1C
InChIKey: CVBFZZUXFDICES-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of human recombinant N-terminal his tagged Bfl-1 (1 to 151 residues) expressed in Escherichia coli BL21-Gold (DE3) cells using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 350.46, ALogP 4.39, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C@H]1O
InChIKey: KJXSIXMJHKAJOD-GJZGRUSLSA-N
Target: Sclerostin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB4
Assay: Binding affinity to SOST (unknown origin) by SPR analysis
Measurement: Kd = 4782 nM (pChEMBL 5.320000171661377)
Descriptors: MW 320.25, ALogP 0.89, HBA 8, HBD 6, PSA 147.68, QED 0.42
Compound (SMILES): CC1(CNC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2NC(=O)c2cc(O[C@H]3CC[C@@](C)(C(=O)O)CC3)c(F)cc2OCF)CCC1
InChIKey: XHRDBSKIXBKZJP-UNBDJWOASA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 562.65, ALogP 4.99, HBA 5, HBD 3, PSA 113.96, QED 0.37