lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cc3[nH]nc(C4CC4)c3n(-c3ccc(OC(F)F)cc3)c2=O)cn1
InChIKey: VCFFVFWLFPSZQM-UHFFFAOYSA-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 424.41, ALogP 4.26, HBA 6, HBD 1, PSA 82.03, QED 0.5
Compound (SMILES): C[C@H]1N=C(N2CCN(C(=O)[C@@H](CC3CCCCC3)NC3CCCCC3)[C@H](C(=O)NCc3cccs3)C2)O[C@H]1c1ccccc1
InChIKey: CTYNKFLWABFRHE-BESSAKRQSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Factor XIIa Assay: The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serine protease, and an appropriate synthetic substrate. The rate of hydrolysis of the chromogenic or fluorogenic substrate by the relevant serine protease was measured both in the absence and presence of compounds of the present invention. Assays were conducted at room temperature or at 37° C. Hydrolysis of the substrate resulted in release of amino trifluoromethylcoumarin (AFC), which was monitored spectrofluorometrically by measuring the increase in emission at 510 nm with excitation at 405 nm. A decrease in the rate of fluorescence change in the presence of inhibitor is indicative of enzyme inhibition. Such methods are known to one skilled in the art. The results of this assay are expressed as the IC50, the inhibitor concentration causing a 50% decrease in Factor XIIa protease activity.Factor XIIa activity determinations were made in 50 mM HEPES buffer containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Baker or Fisher Scientific) at pH 7.4. Determinations were made using purified human Factor XIIa at a final concentration of 500 pM (Sekisui Diagnostics) and the synthetic substrate, n-Acetyl-Lys-Pro-Arg-AFC, TFA salt (Sigma #C6608) at a concentration of 100 μM.Activity assays were performed by diluting a stock solution of substrate at least tenfold to a final concentration ≤0.1 Km into a solution containing enzyme or enzyme equilibrated with inhibitor. Times required to achieve equilibration between enzyme and inhibitor were determined in control experiments. Initial velocities of product formation in the absence (Vo) or presence of inhibitor (Vi) were measured. IC50 was determined as the concentration of I yielding Vi=Vo/2.
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 619.88, ALogP 5.65, HBA 7, HBD 2, PSA 86.27, QED 0.38
Compound (SMILES): C/C(=N\N1C(=O)CNC1=S)c1ccc(O)cc1O
InChIKey: VIADDELEAZXUSJ-AWNIVKPZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by DiscoverX KINOMEscan assay
Measurement: IC50 = 23160 nM (pChEMBL 4.630000114440918)
Descriptors: MW 265.29, ALogP 0.54, HBA 5, HBD 3, PSA 85.16, QED 0.54
Compound (SMILES): COc1ccc(C(=O)Nc2cnc3ccccc3c2N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: IGWKARZOCJDOSQ-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 452.56, ALogP 4.82, HBA 5, HBD 1, PSA 57.7, QED 0.45
Compound (SMILES): CCC[C@H](NC(=O)c1cccc(OCc2cccnc2)c1)C(=O)O
InChIKey: GGLWIFQUSKWUCW-INIZCTEOSA-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 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 328.37, ALogP 2.64, HBA 4, HBD 2, PSA 88.52, QED 0.78
Compound (SMILES): C=CC(=O)NNc1nc(-c2cccs2)nc2cccc(OC)c12
InChIKey: AOYQBRMCCFNZAC-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 5406 nM (pChEMBL 5.269999980926514)
Descriptors: MW 326.38, ALogP 3, HBA 6, HBD 2, PSA 76.14, QED 0.56
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)nc2n1-c1cccc(-c2ncccn2)n1
InChIKey: ADKABPLUYFTVRP-BGYRXZFFSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 534.63, ALogP 3.55, HBA 11, HBD 2, PSA 118.68, QED 0.3
Compound (SMILES): Cc1noc2c1C(=O)c1oc(C(=O)Nc3cccc(N4CCN(C)CC4)c3)c(C)c1C2=O
InChIKey: FSAZWTHPPBAXTR-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 = 123.7 nM (pChEMBL 6.909999847412109)
Descriptors: MW 434.45, ALogP 2.66, HBA 8, HBD 1, PSA 108.89, QED 0.52
Compound (SMILES): CC(c1nc(-c2ccc(NCc3ccc(C(=O)O)cc3)cc2)no1)c1cccc2ccccc12
InChIKey: UJWMCJRVPYEREK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 50200 nM (pChEMBL 4.300000190734863)
Descriptors: MW 449.51, ALogP 6.35, HBA 5, HBD 2, PSA 88.25, QED 0.3
Compound (SMILES): CN1C(=O)/C(=C\c2ccc(F)cc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: URQWXPADGFSHHA-NLYZGASSSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-NPG as substrate preincubated with compound followed by substrate addition by absorbance based analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 391.45, ALogP 2.71, HBA 5, HBD 1, PSA 92.83, QED 0.81
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(-c3ccc4ncnc(N5CCc6ccccc65)c4n3)cc2)CC1
InChIKey: DCUJQHLLVMQMID-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 478.56, ALogP 3.69, HBA 6, HBD 0, PSA 82.53, QED 0.45
Compound (SMILES): COCOc1cc(OCOC)c2c(c1)O[C@@H](c1ccc(OC)cc1)CC2=O
InChIKey: PUZCVJRGJCUWMV-QGZVFWFLSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal His-tagged ROR1 frizzled domain (61 to 393 residues) (unknown origin) transfected in baculovirus infected High Five cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 374.39, ALogP 3.37, HBA 7, HBD 0, PSA 72.45, QED 0.66
Compound (SMILES): Cc1cc(-n2ncc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)NC(C)(C)C3)n2)ncc1C#N
InChIKey: YZNBIUBNAWQMMA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 457.54, ALogP 2.75, HBA 9, HBD 1, PSA 108.96, QED 0.6
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N\c1cccc(F)c1
InChIKey: GZYBUDWDRHFVAM-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 = 10.98 nM (pChEMBL 7.960000038146973)
Descriptors: MW 473.51, ALogP 6.12, HBA 8, HBD 0, PSA 91.08, QED 0.31
Compound (SMILES): CCOC(=O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN4CCC(O)CC4)c3)c2F)cc1OCc1ccc2nonc2c1.Cl.Cl
InChIKey: GJUAYBRMAWKYBC-GLQAAZLXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 min by HTRF assay
Measurement: IC50 = 785.6 nM (pChEMBL 6.110000133514404)
Descriptors: MW 763.26, ALogP 6.08, HBA 12, HBD 3, PSA 148.64, QED 0.07
Compound (SMILES): Cc1ccc(-n2c(=O)c(-c3ccc4nn(C)cc4c3)cc3[nH]nc(C4CC4)c32)nc1
InChIKey: XWGQOBKCTVOOGX-UHFFFAOYSA-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 396.45, ALogP 3.85, HBA 6, HBD 1, PSA 81.39, QED 0.5
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)N3CCN(CCO)CC3)cc1C2=O
InChIKey: CEUOEECTJSCNEX-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 = 50.39 nM (pChEMBL 7.300000190734863)
Descriptors: MW 375.41, ALogP 0.57, HBA 8, HBD 1, PSA 103.95, QED 0.71
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3c(c2)C(=Cc2ncc[nH]2)C(=O)N3)c1
InChIKey: ZOMNNOFYLAXQQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.37, ALogP 3.16, HBA 4, HBD 3, PSA 96.11, QED 0.62
Compound (SMILES): CC(c1nc(-c2cccc(NCc3ccc(C(=O)O)s3)c2)no1)c1cccc2ccccc12
InChIKey: YCIRGJMVYBAUFU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 455.54, ALogP 6.41, HBA 6, HBD 2, PSA 88.25, QED 0.29
Compound (SMILES): CC(C)c1cnn2c(NCc3ccc(NC(=O)CCCCCCO)cc3)nc(OC3CCN(C)CC3)nc12
InChIKey: LDYXBLNHACBPJZ-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 = 375.4 nM (pChEMBL 6.429999828338623)
Descriptors: MW 523.68, ALogP 4.21, HBA 9, HBD 3, PSA 116.91, QED 0.29
Compound (SMILES): CCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(=O)[nH]cnc21
InChIKey: AKPDHMVEDGOXII-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 482.46, ALogP 4.44, HBA 5, HBD 1, PSA 80.22, QED 0.46
Compound (SMILES): CN(CCO)c1nc(N)c(C(=O)NC(=N)N)nc1-c1ccc(C#N)cc1
InChIKey: LPVLUOFJDOEMGY-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 354.37, ALogP -0.35, HBA 8, HBD 5, PSA 178.03, QED 0.36
Compound (SMILES): CC[N+]1(C)CCN(c2ccc(NC(=O)c3cccc(C)n3)cc2)CC1.[I-]
InChIKey: CQWSPECLLDTLKT-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 339.46, ALogP 2.93, HBA 3, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): O=C(N[C@@H]1C[C@@H](C(=O)NCCCCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)N(C(=O)c2cnoc2C2CC2)C1)c1c[nH]nn1
InChIKey: DGIMSGNEZGNIDP-IANOAQMISA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Binding affinity to human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 847.91, ALogP 4.33, HBA 13, HBD 7, PSA 246.16, QED 0.05
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cncc(N3CCCC3=O)c2)C2(C)CN(C)C2)cc1
InChIKey: BMJYDAOQGHSVDG-DEOSSOPVSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 393.53, ALogP 3.52, HBA 4, HBD 1, PSA 56.67, QED 0.84
Compound (SMILES): CCOC(=O)[C@]12CS[C@H](CS)N1[C@H](C(=O)O)CS2
InChIKey: OFBVBQBPNUXINS-NYNCVSEMSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of his6-tagged NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 incubated for 16 hrs
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 309.43, ALogP 0.75, HBA 7, HBD 2, PSA 66.84, QED 0.59
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCN(C)C)CC4)cc3)nc2n1-c1cccc(-c2ncccn2)n1
InChIKey: DBPNDGSGQZCXFY-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 577.7, ALogP 3.05, HBA 12, HBD 1, PSA 113.13, QED 0.25
Compound (SMILES): CC(C)Cc1cc(-c2cccc(C(=O)Cn3ccnc3C(C)(C)C)c2)c(S(=O)(=O)Nc2ccc(C#N)cc2)s1
InChIKey: HVGNVXXIZCOVGI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1 Ile8]-angiotensin II binding to human AT2R expressed in HEK293 cells
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 560.75, ALogP 6.66, HBA 7, HBD 1, PSA 104.85, QED 0.23
Compound (SMILES): O=C(CCCCCCCN1C(=O)C/C(=C\c2ccccc2)C1=O)NO
InChIKey: IKXZLNQXTYYDCI-DTQAZKPQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 344.41, ALogP 2.67, HBA 4, HBD 2, PSA 86.71, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=NC(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4)cc3)S2)cc1
InChIKey: PVPWTHUEFQLECY-BKUYFWCQSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500, ALogP 4.65, HBA 6, HBD 2, PSA 110.85, QED 0.48
Compound (SMILES): CCOC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: ZYVPSCRTENVKPN-ZQCVIMGFSA-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 368.48, ALogP 3.04, HBA 4, HBD 2, PSA 65.56, QED 0.8
Compound (SMILES): COc1ccc(-c2n[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)c(Cl)c1
InChIKey: WPWCLEKKDBWLPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 350.6 nM (pChEMBL 6.460000038146973)
Descriptors: MW 433.94, ALogP 4.71, HBA 5, HBD 1, PSA 57.28, QED 0.5
Compound (SMILES): COc1ccccc1Oc1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1
InChIKey: TWEBVZGGSPXQFH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 469.32, ALogP 7.01, HBA 5, HBD 1, PSA 73.59, QED 0.33
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=S)NCc3ccc(S(N)(=O)=O)cc3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
InChIKey: MOQDBPDRKYCJNY-DCXXXQMHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 (alpha) catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
Measurement: Ki = 442.3 nM (pChEMBL 6.349999904632568)
Descriptors: MW 593.71, ALogP 0.38, HBA 8, HBD 6, PSA 191.16, QED 0.18
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNCc1c(OC)cc(OCc2cccc(-c3ccccc3)c2C)cc1OC
InChIKey: LKBCVMRXHSKDPT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (cytoplasmic domain from 669 to 1210) (unknown origin) using Tk-peptide substrate pretreated for 10 mins followed by substrate addition incubated for 20 mins by homogeneous time-resolved fluorescence (HTRF) assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 709.22, ALogP 8.91, HBA 9, HBD 2, PSA 95.99, QED 0.1
Compound (SMILES): CCCCCn1c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MJNQVEDULFYBOB-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 7630 nM (pChEMBL 5.119999885559082)
Descriptors: MW 308.42, ALogP 4.83, HBA 3, HBD 0, PSA 27.05, QED 0.58
Compound (SMILES): Cc1ccc(-c2c[nH]c3ccc(C(=O)N[C@H]4COc5ccccc5N(C)C4=O)cc23)cc1C
InChIKey: NYCDWFUNQWUHLI-QHCPKHFHSA-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 = 3973 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.52, ALogP 4.61, HBA 3, HBD 2, PSA 74.43, QED 0.49
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)n2ncc3ccc(Br)cc32)cc1
InChIKey: SECZNHBHHKOBMC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by ELISA
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 370.21, ALogP 3.61, HBA 4, HBD 1, PSA 63.99, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c5n(n(-c6cc(F)ccc6F)c4=O)CCCC5)cc3F)c2cc1OC
InChIKey: OSKDNPFZPXXYNL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 590.56, ALogP 6, HBA 8, HBD 1, PSA 96.61, QED 0.25
Compound (SMILES): C=CC(=O)N1CCC[C@@H](Oc2nc(-c3cnn(C)c3)cn3nccc23)CC1
InChIKey: BWAGOPAZDUZUSQ-OAHLLOKOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using fluorescein labeled polyGAT peptide substrate incubated for 30 mins in presence of ATP by time-resolved fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 366.43, ALogP 2.08, HBA 7, HBD 0, PSA 77.55, QED 0.66
Compound (SMILES): Cc1ccc(-c2cnc(-c3cccc(-c4nncn4C(C)C)n3)s2)c(F)c1
InChIKey: XCEFIACPNVICID-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human recombinant ASK1 by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 379.46, ALogP 5.16, HBA 6, HBD 0, PSA 56.49, QED 0.49
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(N(C)[C@@H]4CCCC[C@H]4O)sc3c2)ccn1
InChIKey: CDBSPFRUYCOAIX-QZTJIDSGSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to human CSF1R assessed as dissociation constant
Measurement: Kd = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 412.52, ALogP 3.58, HBA 7, HBD 2, PSA 87.58, QED 0.67
Compound (SMILES): COC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)sc(C)c1C
InChIKey: AEFDQIPDJODTMO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Inhibition of GST-tagged human FKBP51 expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 470.53, ALogP 4.59, HBA 10, HBD 1, PSA 120.35, QED 0.31
Compound (SMILES): O=C(NCC1CCN(Cc2ccccc2[N+](=O)[O-])CC1)c1c[nH]c2ccccc12
InChIKey: DVPTWMMYGFEMHF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 3.72, HBA 4, HBD 2, PSA 91.27, QED 0.49
Compound (SMILES): O=C(CN1C(=O)Cc2ccccc21)NC[C@H](NC(=O)c1ccccc1Cl)C(=O)O
InChIKey: NDALZQRFUBUVDL-HNNXBMFYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.83, ALogP 1.23, HBA 4, HBD 3, PSA 115.81, QED 0.63
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCNC(=O)c1cc3cnccc3[nH]1)c1nnc(C)n1-2
InChIKey: HZOZVQZXYYKRSX-DEOSSOPVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 631.16, ALogP 4.63, HBA 9, HBD 3, PSA 139.18, QED 0.19
Compound (SMILES): O=C1Nc2ccc(NC(=O)C3CCCCC3)cc2/C1=C/c1ncc[nH]1
InChIKey: ODVYIIVKRFKROP-PTNGSMBKSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 336.4, ALogP 3.42, HBA 3, HBD 3, PSA 86.88, QED 0.75
Compound (SMILES): Nc1cccc(-c2coc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: WSJDAGGMIFURQV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 533.52, ALogP 5.81, HBA 8, HBD 2, PSA 125.27, QED 0.26
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: ZETMEQYWPKWTGR-ZCJNRZIHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha assessed as inhibition constant incubated under dark condition for 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 1110.29
Compound (SMILES): Nc1ccc(CNC(=O)c2cccn2Cc2ccc(F)cc2)cc1
InChIKey: RLGPKFFBUDSPHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.37, ALogP 3.19, HBA 3, HBD 2, PSA 60.05, QED 0.71
Compound (SMILES): COC(=O)c1ccc(Nc2ccc(C)c(-c3noc(C(C)c4cccc5ccccc45)n3)c2)cc1
InChIKey: RVUWDUWHOAYOIF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 70900 nM (pChEMBL 4.150000095367432)
Descriptors: MW 463.54, ALogP 6.88, HBA 6, HBD 1, PSA 77.25, QED 0.28
Compound (SMILES): CN(CCO)c1cc(F)c(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1-n1cnnc1
InChIKey: DWJASXFYUULYDH-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 448.47, ALogP 2.07, HBA 11, HBD 3, PSA 132.22, QED 0.37
Compound (SMILES): OC1(C#Cc2cc3n(n2)CCCN3c2ccnc(Nc3ccc4c(c3)OCO4)n2)CCn2ccnc21
InChIKey: WMSCEJFICVABHP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 4.33 nM (pChEMBL 8.359999656677246)
Descriptors: MW 482.5, ALogP 2.53, HBA 11, HBD 2, PSA 115.38, QED 0.43
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cc(C(F)(F)F)cc3[nH]ccc23)nc2c1ccn2S(C)(=O)=O
InChIKey: VQRIKGUNZDKECM-GFCCVEGCSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 479.48, ALogP 3.63, HBA 7, HBD 1, PSA 93.11, QED 0.48
Compound (SMILES): CCOc1cccc(-c2cc(NC(=O)c3cccc(Oc4ccccc4)c3)cc(C(=O)O)c2)c1
InChIKey: QKNXNHHPZXQIIV-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Inhibition of recombinant human FABP1 incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 453.49, ALogP 6.5, HBA 4, HBD 2, PSA 84.86, QED 0.32
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccccc3s2)c(NS(=O)(=O)c2cccc3ccccc23)c1
InChIKey: WODIBNCGFSFTBD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of USP2 (267 to 599 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 489.58, ALogP 5.51, HBA 6, HBD 2, PSA 97.39, QED 0.33
Compound (SMILES): CC(=O)N(CCO)CC(=O)NCC(=O)N(CCCNC(=N)CCl)CC(=O)NCC(=O)N(CCCCN)CC(=O)NCC(=O)NCC(=O)N(CCCCN)CC(=O)NCC(=O)N(CC(=O)NCC(=O)N(CCCCN)CC(=O)NCC(=O)NCC(=O)N(C)CC(=O)N(CCCCN)CC(N)=O)CC(C)C
InChIKey: KDPSZGFUEIOHJS-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) using AcH4-21 as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by MTase-Glo reagent based luminescence assay
Measurement: IC50 = 59100 nM (pChEMBL 4.230000019073486)
Descriptors: MW 1503.17
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3n2)cc1
InChIKey: BIBRQIOPTKIPOZ-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 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 382.42, ALogP 4.51, HBA 5, HBD 0, PSA 63.64, QED 0.46
Compound (SMILES): O=C(O)c1ccc(CCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1
InChIKey: CSTPKAXJLQELNB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human H1 receptor expressed in PathHunter CHO-K1 HRH1 beta-arrestin cells preincubated for 30 mins followed by agonist addition at 6 times EC80 and measured after 90 to 180 mins by PathHunter assay
Measurement: IC50 = 64.51 nM (pChEMBL 7.190000057220459)
Descriptors: MW 473.02, ALogP 6.06, HBA 3, HBD 1, PSA 53.43, QED 0.49
Compound (SMILES): COc1cc(Br)ccc1CN1CCN(C2CCC(c3ccccc3)CC2)CC1
InChIKey: KQCUCAXUFFEPLP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of TRPV6 (unknown origin) transfected in HEK293 cells assessed as reduction in TRPV6-induced Cd2+ influx
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 443.43, ALogP 5.3, HBA 3, HBD 0, PSA 15.71, QED 0.62
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2Cc1cccc(C(=O)O)c1
InChIKey: MOPVQCPNFIFWKC-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 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 317.74, ALogP 2.27, HBA 6, HBD 2, PSA 92.93, QED 0.72
Compound (SMILES): COc1ccc(Sc2nc3ccccc3n2CCO)cc1
InChIKey: VKNHKTYVHQPFOR-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 300.38, ALogP 3.19, HBA 5, HBD 1, PSA 47.28, QED 0.79
Compound (SMILES): C=CC(C)(C)[C@H](NC(C)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: HCXDUHZQOHCRCT-ZKGSSEMHSA-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 520.63, ALogP 1.54, HBA 5, HBD 4, PSA 141.83, QED 0.35
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccccc3C3CCCCC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: RVWZUOLYZYCVPO-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 = 3059 nM (pChEMBL 5.510000228881836)
Descriptors: MW 855.03, ALogP 10.28, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): CC(C)[C@H]1C(=O)N2C[C@]3(C[C@H]2C#N)C(=O)Nc2ccc(cc23)CCCCCN1C(=O)c1cc2c(F)cc(F)cc2[nH]1
InChIKey: LUSPRPHCRRRXHR-WGXALEHPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 559.62, ALogP 4.65, HBA 4, HBD 2, PSA 109.3, QED 0.48
Compound (SMILES): COc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)ccc1CNC[C@H](O)CO
InChIKey: SFWIUIYKYBYQNA-FQEVSTJZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 381.03 nM (pChEMBL 6.420000076293945)
Descriptors: MW 421.49, ALogP 3.33, HBA 6, HBD 3, PSA 88.02, QED 0.36
Compound (SMILES): CC(=O)NCC#Cc1ccc(C(=O)NCC(=O)O)cc1
InChIKey: MTLBAPHVEQSKNE-UHFFFAOYSA-N
Target: Sclerostin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB4
Assay: Binding affinity to SOST (unknown origin) by SPR analysis
Measurement: Kd = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 274.28, ALogP -0.01, HBA 3, HBD 3, PSA 95.5, QED 0.67
Compound (SMILES): Cc1cccc2c1OCC=C2c1c[nH]cn1
InChIKey: GCEYEOYPGNNFON-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at alpha2A-adrenoceptor (unknown origin) expressed in CHO-alpha2-AR-PKAcatEGFP cells assessed as intracellular cAMP concentration by measuring PKA translocation after 15 mins incubation by PKA redistribution assay
Measurement: EC50 = 2.11 nM (pChEMBL 8.680000305175781)
Descriptors: MW 212.25, ALogP 2.54, HBA 2, HBD 1, PSA 37.91, QED 0.79
Compound (SMILES): CN(C(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)c1cccs1)C(C)(C)C)N(C#N)Cc1cccc(Cl)c1F
InChIKey: BDSQVYWAMBOWIL-NZQKXSOJSA-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 590.15, ALogP 4.83, HBA 7, HBD 2, PSA 105.54, QED 0.2
Compound (SMILES): CC(C)=CC(=O)Nc1ccc(Cn2cnc3c(Cl)ncnc32)cc1
InChIKey: LNSNRKRKVKSAOL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by ELISA
Measurement: IC50 = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 341.8, ALogP 3.43, HBA 5, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): O=P1(O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1
InChIKey: JEHUZVBIUCAMRZ-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 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 348.29, ALogP 5.53, HBA 3, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): N#Cc1ccccc1C(=O)Nc1ccc2c(c1)/C(=C/c1ncc[nH]1)C(=O)N2
InChIKey: ACJHRRJVMMQZDT-YBEGLDIGSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.36, ALogP 3.03, HBA 4, HBD 3, PSA 110.67, QED 0.63
Compound (SMILES): CCC(CC)C(=O)Nc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2
InChIKey: XVSQZMQKFFESRI-NVNXTCNLSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 324.38, ALogP 3.28, HBA 3, HBD 3, PSA 86.88, QED 0.74
Compound (SMILES): CN(CCN)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1-n1cnnc1
InChIKey: UQJJAKWXQAJIKZ-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 429.49, ALogP 1.89, HBA 11, HBD 3, PSA 138.01, QED 0.38
Compound (SMILES): O=C(O)c1coc2cc(N3CCC4(CC3)CC(COCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)ccc12
InChIKey: HMBREZVRCYMQAO-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 = 3645.5 nM (pChEMBL 5.440000057220459)
Descriptors: MW 581.5, ALogP 8.18, HBA 6, HBD 1, PSA 88.94, QED 0.22
Compound (SMILES): CC1CC(C)CN(C(=O)c2csc(Nc3ccc4c(c3)OCO4)n2)C1
InChIKey: UBMOUBBRNPNZPM-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Antagonist activity at TRPC6 (unknown origin) assessed as inhibition of channel activity
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 359.45, ALogP 3.73, HBA 6, HBD 1, PSA 63.69, QED 0.9
Compound (SMILES): O=c1c2nn(C(F)F)cc2c2cc(F)c(Cl)cc2n1-c1cccnc1C1CC1
InChIKey: ROZZIMQITYEBCY-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 404.78, ALogP 4.8, HBA 5, HBD 0, PSA 52.71, QED 0.49
Compound (SMILES): Nn1cc(-c2n[nH]c3cc(Cl)c(NC4CCNC4)cc23)cn1
InChIKey: QBIDDGKALWIKCC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 317.78, ALogP 1.57, HBA 6, HBD 4, PSA 96.58, QED 0.55
Compound (SMILES): COC(=O)N(c1ccc(OC)cc1)C1CCN(CCc2ccccc2)CC1
InChIKey: RFWSCSUGGKUGJD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 368.48, ALogP 3.98, HBA 4, HBD 0, PSA 42.01, QED 0.77
Compound (SMILES): O=C(CCCCCN1C(=O)C/C(=C\c2ccccc2)C1=O)NO
InChIKey: NWZJVULBGFNRLY-SDNWHVSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
Measurement: IC50 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 316.36, ALogP 1.89, HBA 4, HBD 2, PSA 86.71, QED 0.26
Compound (SMILES): CC(=O)N1CCC(CCn2nc(-c3ccc4[nH]c(C)cc4c3)c3c(N)ncnc32)CC1
InChIKey: GOSPEQFMNARRMI-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 = 596.7 nM (pChEMBL 6.21999979019165)
Descriptors: MW 417.52, ALogP 3.51, HBA 6, HBD 2, PSA 105.72, QED 0.53
Compound (SMILES): FC(F)(F)Oc1cccc(-c2cnc3cccnn23)c1
InChIKey: LTDBJMNEORLEOV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of kinase tracer 236 from ATP-binding site of biotinylated N-terminal TEV-fused/hexahistidine tagged C-terminal avidin tagged human DYRK1A kinase domain (127 to 485 residues) transfected in Escherichia coli BL21 (DE3)-R3 incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 279.22, ALogP 3.29, HBA 4, HBD 0, PSA 39.42, QED 0.72
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(F)cc2)n1)C(=O)NCc1ccccc1
InChIKey: YHJJOLOVMCPJEK-SANMLTNESA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 585.08, ALogP 5.52, HBA 4, HBD 5, PSA 122.76, QED 0.06
Compound (SMILES): COc1ccccc1-c1cnccc1C(=O)Nc1nnc(OCC2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)s1
InChIKey: PTZATGJVFVXXLB-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 705.77, ALogP 5.76, HBA 10, HBD 2, PSA 152.29, QED 0.18
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIKey: ZJEUDIZHIOQKSL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (cytoplasmic domain from 669 to 1210) (unknown origin) using Tk-peptide substrate pretreated for 10 mins followed by substrate addition incubated for 20 mins by homogeneous time-resolved fluorescence (HTRF) assay
Measurement: IC50 = 222.3 nM (pChEMBL 6.650000095367432)
Descriptors: MW 707.25, ALogP 9.69, HBA 8, HBD 2, PSA 86.76, QED 0.1
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccc3[nH]cc(-c4ccccc4F)c3c2)COc2ccccc21
InChIKey: IXHLHNXEFUHMKI-NRFANRHFSA-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 = 3448 nM (pChEMBL 5.460000038146973)
Descriptors: MW 429.45, ALogP 4.13, HBA 3, HBD 2, PSA 74.43, QED 0.51
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cc(Cl)cc3[nH]ccc23)nc2c1ccn2S(C)(=O)=O
InChIKey: UAFDJFMWWRFFDD-GFCCVEGCSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 445.93, ALogP 3.27, HBA 7, HBD 1, PSA 93.11, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(-c2n[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cc1
InChIKey: ZZISQYYUFFNMKR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1024.15 nM (pChEMBL 5.989999771118164)
Descriptors: MW 440.6, ALogP 4.89, HBA 5, HBD 1, PSA 51.29, QED 0.46
Compound (SMILES): O=C(Nc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1)c1ccc(Br)cc1
InChIKey: ZDTAUEHVZDFUII-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 446.35, ALogP 5.42, HBA 2, HBD 3, PSA 56.92, QED 0.39
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: GKFYYFXYXYYUMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 468.48, ALogP 1.79, HBA 7, HBD 1, PSA 119.08, QED 0.68
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1cn(-c2ccc(O)cc2)c2nccc(Cl)c12
InChIKey: GSWIWGBLYKNRPL-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 420.86, ALogP 3.38, HBA 9, HBD 4, PSA 151.69, QED 0.39
Compound (SMILES): CCC(C)OC(=O)C(C)[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@@H](C)[C@@H]2C)cc1Cl
InChIKey: ZTDSWTCGDJWXLO-SVNFGPFJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 539.53, ALogP 5.57, HBA 5, HBD 0, PSA 72.91, QED 0.34
Compound (SMILES): N#Cc1cnn2c(NC3CC3)cc(Nc3ccc(N4CCC[C@H](N)C4)c(-n4cnnc4)c3)nc12
InChIKey: MPYZZBNFGIHCOV-INIZCTEOSA-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 455.53, ALogP 2.43, HBA 11, HBD 3, PSA 138.01, QED 0.4
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2Cc1ccccc1N
InChIKey: DWZUDMXEFPVERH-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 288.74, ALogP 2.15, HBA 6, HBD 2, PSA 81.65, QED 0.57
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(C(=O)N(C)C)cn2)c2ncn(C)c2n1
InChIKey: VDAREBZGZZDSKX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged recombinant human TYK2 (871 to 1187 residues) expressed in Sf21 cells using polyGT substrate incubated for 120 mins in presence of ATP by Topcount method
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 428.46, ALogP 3.18, HBA 9, HBD 1, PSA 121.85, QED 0.51
Compound (SMILES): O=c1[nH]c(=O)c2cc(S(=O)(=O)Nc3ccc(N4CCCCCC4)cc3)ccc2[nH]1
InChIKey: LWQAFHDHVCJDJN-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) using cAMP as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by HTS assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 414.49, ALogP 2.4, HBA 5, HBD 3, PSA 115.13, QED 0.61
Compound (SMILES): Cc1ccc(-c2cc(=O)n3nc(C)cc3[nH]2)cc1
InChIKey: FDVPTAHACXQGRQ-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Displacement of BRC4-biotinylated peptide from human RAD51 by competitive ELISA
Measurement: EC50 = 139000 nM (pChEMBL 3.859999895095825)
Descriptors: MW 239.28, ALogP 2.31, HBA 3, HBD 1, PSA 50.16, QED 0.71
Compound (SMILES): NC(=O)c1c[nH]c2c(NCc3ccc(P(=O)(O)O)cc3)ncnc12
InChIKey: BKPGWZMLXIPJJY-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin) using TMP-pNP as substrate preincubated for 10 mins followed by substrate addition and measured immediately under pH 8.8 by absorbance based multimode plate reader analysis
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 347.27, ALogP 0.47, HBA 5, HBD 5, PSA 154.22, QED 0.42