lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCO)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2[C@@H](C)O)cc1
InChIKey: KKGNXFTTZONWOZ-QPRWJDBQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 695.01, ALogP 3.03, HBA 6, HBD 6, PSA 143.48, QED 0.13
Compound (SMILES): C=CC(=O)Nc1cccc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)c1
InChIKey: ZFJUUJMDOPREPW-ALOJWSFFSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK13/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 494.6, ALogP 5.22, HBA 5, HBD 3, PSA 110.15, QED 0.37
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)c2cc(-c3cccnc3)cs2)c1
InChIKey: HOUZKTBVFJGLMM-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using split-beacon oligonucleotide and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured for 30 mins by Cy5 fluorescence based analysis
Measurement: IC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 373.46, ALogP 3.43, HBA 5, HBD 2, PSA 88.16, QED 0.72
Compound (SMILES): O=c1c(NCCc2ccccc2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: PQLLWXNRZOLFJX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor extracted from HEK293 cell membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 326.78, ALogP 3.33, HBA 4, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): Cc1cc(=O)n(CC(O)CO)c2nc(Nc3ccc(N4CC5CC(C4)N5C)cc3)ncc12
InChIKey: JCROTJVLSNPZFN-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 436.52, ALogP 1.09, HBA 9, HBD 3, PSA 106.75, QED 0.53
Compound (SMILES): O=C1CCCc2cc(C(=O)CSc3nc(O)cc(=O)[nH]3)ccc2N1
InChIKey: GBIBROGHMVQZCR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of His-tagged recombinant ARK1C4 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 345.38, ALogP 1.73, HBA 6, HBD 3, PSA 112.15, QED 0.44
Compound (SMILES): Cc1c(COc2cccc(CNC(CO)C(=O)NO)c2)cccc1-c1ccccc1
InChIKey: IWRLUEQYFDFWDV-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 406.48, ALogP 3.2, HBA 5, HBD 4, PSA 90.82, QED 0.32
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2ccccc2C)n1
InChIKey: BRJJCKZYEPZRSQ-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.4, ALogP 2.75, HBA 5, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4ccnc(Cc5ccc(Cl)c6ccoc56)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: JWUUGHDILHQCIN-IBGZPJMESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 594.09, ALogP 5.41, HBA 10, HBD 1, PSA 115.74, QED 0.24
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCN(Cc4ccc(C(=O)NO)cc4)Cc4cccnc4)c3C2=O)C(=O)N1
InChIKey: DOJSVBLREXYPGN-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 556.58, ALogP 1.72, HBA 9, HBD 4, PSA 161.04, QED 0.17
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NC(=O)OCc6ccccc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: AIWBJKAVBHBYCW-DHQVXLGYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from rat DOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 237.5 nM (pChEMBL 6.619999885559082)
Descriptors: MW 632.76, ALogP 6.33, HBA 7, HBD 1, PSA 86.33, QED 0.22
Compound (SMILES): O=C(c1cnc(N2CCC(F)(F)CC2)s1)N1CCC2(CCOCC2)C1
InChIKey: ZZCVDHRLSYDAHG-UHFFFAOYSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of recombinant human biotinidase using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader assay
Measurement: IC50 = 217.1 nM (pChEMBL 6.659999847412109)
Descriptors: MW 371.45, ALogP 3.02, HBA 5, HBD 0, PSA 45.67, QED 0.8
Compound (SMILES): COc1ccc(-c2ocnc2-c2cc(Br)c(OC)c(OC)c2)cc1OCCCCCC(=O)NO
InChIKey: GIXIECDJYSEBCD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 535.39, ALogP 5.24, HBA 8, HBD 2, PSA 112.28, QED 0.18
Compound (SMILES): COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@H]2C[C@@](C)(C(=O)O)C2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: LWZLDUADAWJTTC-XNLAKEOASA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 using acetyl-Co A as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 4.08 nM (pChEMBL 8.390000343322754)
Descriptors: MW 613.66, ALogP 4.7, HBA 11, HBD 1, PSA 135.02, QED 0.29
Compound (SMILES): Cl.O=C(Nc1ccccc1)Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CCNCC4)c3)c2)c1
InChIKey: CQHURAHZSLEEPK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 470.54, ALogP 3.89, HBA 7, HBD 4, PSA 117.9, QED 0.34
Compound (SMILES): O=C(c1cnc(N2CCC(c3ccccc3)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: ZUBCGXAXCAJFFQ-UHFFFAOYSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of recombinant human biotinidase using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.54, ALogP 3.78, HBA 5, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): CC1(O)CCN(c2ncc(C(=O)N3CCC4(CCOCC4)C3)s2)C1
InChIKey: GLWUUQAZOFJOJF-UHFFFAOYSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of recombinant human biotinidase using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader assay
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 351.47, ALogP 1.75, HBA 6, HBD 1, PSA 65.9, QED 0.88
Compound (SMILES): Clc1ccc(C(c2ccccc2)N2CCN(Cc3nnc(-c4cccc(Cl)c4)o3)CC2)cc1
InChIKey: FWEFLHYONYEVFA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 32030 nM (pChEMBL 4.489999771118164)
Descriptors: MW 479.41, ALogP 5.95, HBA 5, HBD 0, PSA 45.4, QED 0.34
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)nn(C(N)=S)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: CQCYBCXFBCNICZ-OROHLICZSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in presence 365 nm of light illumination
Measurement: IC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 556.09, ALogP 4.53, HBA 8, HBD 3, PSA 135.99, QED 0.26
Compound (SMILES): NC(=O)c1cccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)c1
InChIKey: XFRTVOAPSQFJKO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 371.4, ALogP 3.77, HBA 4, HBD 3, PSA 102.04, QED 0.51
Compound (SMILES): O=C(Nc1cccc(-c2nc(-c3ccccc3Cl)cs2)c1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: WJKFPWWJESAXAC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 44400 nM (pChEMBL 4.349999904632568)
Descriptors: MW 572.54, ALogP 6.82, HBA 5, HBD 1, PSA 79.37, QED 0.28
Compound (SMILES): CN(C)c1cccc(-c2ccc3nc4c(c(N)c3c2)CCCC4)c1
InChIKey: JOKGWIKGSHAZHL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 317.44, ALogP 4.43, HBA 3, HBD 1, PSA 42.15, QED 0.76
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(F)c3OCCCO)nc2N1C(C)C
InChIKey: PALYVAOVJYQACY-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human PLK2 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.63, ALogP 2.84, HBA 9, HBD 2, PSA 97.3, QED 0.49
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4cccc(COc5ccc(Cl)cc5)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: MKTRCPUTRQGCJI-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 569.08, ALogP 5.26, HBA 9, HBD 1, PSA 98.94, QED 0.28
Compound (SMILES): Nc1ncc(-c2cccnc2F)cc1C(=O)N[C@H]1CCC[C@@H]1OCc1ccc(-c2ccc3c(c2)CCC[C@@H]3N2CCN(C[C@H](O)CO)CC2)cc1
InChIKey: LYOFWWMIRHDSLV-AKQLPAHTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by QPatch analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 694.85, ALogP 4.75, HBA 9, HBD 4, PSA 137.07, QED 0.16
Compound (SMILES): COC(=O)c1cc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3n2)cnc1OC
InChIKey: UYDDCRJULBNBNU-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.54, ALogP 2.32, HBA 10, HBD 1, PSA 128.66, QED 0.51
Compound (SMILES): N#Cc1nccc(C(=O)Nc2cc[nH]n2)n1
InChIKey: HFNBELQSEQBLAA-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 214.19, ALogP 0.32, HBA 5, HBD 2, PSA 107.35, QED 0.75
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)c3C#N)CCC(C)(C)C4)C2)C1
InChIKey: VEBWLJQNRYXRTK-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant His-tagged GDP-bound human KRAS G12C/C118A mutant (1 to 169 residues) (unknown origin) extracted by Escherichia coli assessed as SOS1-catalyzed GDP-GTP exchange preincubated for 2 hrs followed by SOS1 and GTP addition for 30 mins and measured after 45 mins of GST-tagged c-RAF addition by luminescence based Alphascreen assay
Measurement: IC50 = 7460 nM (pChEMBL 5.130000114440918)
Descriptors: MW 480.62, ALogP 4.54, HBA 5, HBD 1, PSA 88.91, QED 0.56
Compound (SMILES): S=C(N/N=C/c1ccco1)Nc1c2ccccc2nc2ccccc12
InChIKey: MGBFYEULXVEWLT-UDWIEESQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 346.42, ALogP 4.3, HBA 4, HBD 2, PSA 62.45, QED 0.25
Compound (SMILES): Cc1c(N)cccc1-c1cc2cc(C#N)ccc2n1CCCCCCN
InChIKey: OFEPOMYKMCMAHH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.48, ALogP 4.59, HBA 4, HBD 2, PSA 80.76, QED 0.48
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-n3cccn3)nc2n1-c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C=O)c(O)c(F)c1F
InChIKey: MRCCGVBCHRJTMA-QFIPXVFZSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Nano Luc-fused wild type AKT2 (unknown origin) expressed in HEK293 cells using luciferase substrate preincubated for 2 hrs followed by substrate added by NanoBRET Live cell target engagement assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 592.57, ALogP 4.46, HBA 10, HBD 3, PSA 153.84, QED 0.24
Compound (SMILES): O=C(Nc1cnn(-c2cccc(NC(=O)c3cc[nH]c3)c2)c1)Nc1cccc2ccccc12
InChIKey: PXBGCNFJCDEKNZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 436.48, ALogP 5.25, HBA 4, HBD 4, PSA 103.84, QED 0.3
Compound (SMILES): F[C@H]1CNC[C@@H]1Nc1cccc(-c2cnc3cc(C4CC4)ccn23)n1
InChIKey: OTAZAWFIQUEVLG-HOCLYGCPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 337.4, ALogP 3, HBA 5, HBD 2, PSA 54.25, QED 0.77
Compound (SMILES): CCN1CCC[C@@H](Nc2nnc(-c3c(C)cc4c(c3O)CCC4)n(C)c2=O)C1.O=CO
InChIKey: NEJUAGGDBCRCMV-XFULWGLBSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as inhibition of nigericin-induced pyroptosis preincubated for 3 hrs followed by nigericin addition and measured after 1 hrs by resazurin based plate reader analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 383.5, ALogP 2.24, HBA 7, HBD 2, PSA 83.28, QED 0.84
Compound (SMILES): Cc1n[nH]c2cccc(-c3c(N)c(=O)[nH]c4cc(Cl)cnc34)c12
InChIKey: KZRBRQNGRKCUON-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to NanoLuc-fused PKMYT1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 325.76, ALogP 3.01, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cccc(Oc4ccccc4)c3)n(-c3ccncc3)c2C1
InChIKey: QLENRCRZGOEIEX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 408.46, ALogP 4.75, HBA 5, HBD 0, PSA 60.25, QED 0.45
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)N[C@H]1CC[C@H](Oc4ccc(O)cc4)CC1)(C3)C2
InChIKey: POKLKKPMXLZOHJ-QHDWIPNASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 412.57, ALogP 5.13, HBA 3, HBD 3, PSA 70.59, QED 0.64
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3cccc(-c4cn(-c5ccc(S(N)(=O)=O)cc5)nn4)c3)cc2C(F)(F)F)CC1
InChIKey: DPSSFCNNMVSZPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase IX assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 1323 nM (pChEMBL 5.880000114440918)
Descriptors: MW 599.64, ALogP 3.6, HBA 8, HBD 2, PSA 126.45, QED 0.33
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3n2)cc1C(=O)Oc1ccccc1
InChIKey: IKONUSTXITZHRM-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 610.5 nM (pChEMBL 6.210000038146973)
Descriptors: MW 554.61, ALogP 3.75, HBA 10, HBD 1, PSA 128.66, QED 0.27
Compound (SMILES): F[C@H]1CNC[C@@H]1Nc1cccc(-c2cnc3cc(C4(C(F)(F)F)CC4)ccn23)n1
InChIKey: IHQCXBZRSOOKSZ-ZFWWWQNUSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 405.4, ALogP 3.71, HBA 5, HBD 2, PSA 54.25, QED 0.65
Compound (SMILES): OB1OCCc2ccc(NC(=S)NCc3ccccc3)cc21
InChIKey: GLJGAEOYFQSSJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 312.2
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(Cl)c2)n1
InChIKey: ODGZVZGZRZBHKQ-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.82, ALogP 3.09, HBA 5, HBD 2, PSA 75.6, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(O[C@H]2CC[C@H](NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)CC2)cc1
InChIKey: MVDPMMQVCVDJEM-TURGNWGUSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 453.63, ALogP 5.38, HBA 3, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): Cn1cc(-c2cc3ncccc3c(-c3ccc(N4CC5CC(C4)N5Cc4cccnc4)nc3)n2)cn1
InChIKey: IWMMGOYEOMNFFP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804L mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 474.57, ALogP 3.95, HBA 8, HBD 0, PSA 75.86, QED 0.38
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nccc5ncccc45)cn2)C3)cn1
InChIKey: NQYFOZHVOLOECR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804L mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 424.51, ALogP 3.56, HBA 7, HBD 0, PSA 67.27, QED 0.49
Compound (SMILES): CCn1c(N[C@H](C)CNC(=O)c2ccccc2)nc(C2CC2)c(Cl)c1=O
InChIKey: JYLBFXRZVCIXDE-GFCCVEGCSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of human recombinant PDE7B using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 374.87, ALogP 3.02, HBA 5, HBD 2, PSA 76.02, QED 0.78
Compound (SMILES): NC(=O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: PDBBRYFKECWMAU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) transfected in human HepG2 cells incubated for 24 hrs by luciferase assay
Measurement: EC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 479.36, ALogP 6.87, HBA 4, HBD 1, PSA 78.35, QED 0.31
Compound (SMILES): CN(C)c1ccc(C(=O)N(CCCCCC(=O)O)CC(=O)NCc2ccccc2)cc1
InChIKey: DVGLFYUTTYBFBI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ZMAL(Z-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.53, ALogP 3.16, HBA 4, HBD 2, PSA 89.95, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(CCNc2c(Nc3ccc(Cl)cc3)c(=O)c2=O)cc1
InChIKey: SLFRADCGZPZRTA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor extracted from HEK293 cell membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 397.91, ALogP 4.18, HBA 5, HBD 2, PSA 61.44, QED 0.53
Compound (SMILES): COCc1cc(Cl)c(-n2cnc(N)c(C(=O)Nc3cncc(C(N)COC)c3)c2=O)c(Cl)c1
InChIKey: ZGDFRKITUQJDBG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of full length human GSK3beta extracted from baculovirus expression system using 5-FAM-KRREILSRRPpSYR-COOH as substrate preincubated for 45 mins followed by substrate addition measured after 120 mins
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 493.35, ALogP 2.56, HBA 9, HBD 3, PSA 147.38, QED 0.43
Compound (SMILES): CCCCN1C(=O)CC(c2ccccc2)n2nc(-c3ccc(OC)cc3)nc21
InChIKey: CGXPRGVYMCUJJM-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of Nav 1.2 (unknown origin) expressed in HEK293 cells at -20 mV to -120 mV holding potential under inactivation state by whole-cell patch clamp analysis
Measurement: IC50 = 34960 nM (pChEMBL 4.460000038146973)
Descriptors: MW 376.46, ALogP 4.08, HBA 5, HBD 0, PSA 60.25, QED 0.65
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)Cc3cc(F)ccc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: OEQKSDJXMMQFGH-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 523.97, ALogP 5.58, HBA 4, HBD 2, PSA 95.58, QED 0.33
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2nc3cc(C)c(C)cc3[nH]2)c1
InChIKey: ICZLJFPZISGSCI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 415.5, ALogP 3.33, HBA 6, HBD 1, PSA 82.94, QED 0.55
Compound (SMILES): N=C1NC[C@H](CCO)N1CCN(CCN1C[C@H](CCO)N(CCCC2CCCCC2)C1=N)CCN1C[C@H](Cc2c[nH]cn2)N(CCc2ccc(F)cc2)C1=N
InChIKey: QVBZBXDXVHGXMX-FSEITFBQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 765.04, ALogP 2.81, HBA 7, HBD 7, PSA 172.16, QED 0.09
Compound (SMILES): CN1CCC(n2cc(-c3cnc4[nH]cc(-c5cccc(F)c5)c4c3)cn2)CC1
InChIKey: GYFGBXRVODSNFI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of full length recombinant human DYRK1B expressed in baculovirus in Sf9 insect cells using RRRFRPASPLRGPPK as substrate incubated for 60 mins in presence of ATP by ADP-gloreagent based multimode reader analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 375.45, ALogP 4.5, HBA 4, HBD 1, PSA 49.74, QED 0.57
Compound (SMILES): COc1cc2c(=O)c3cc(C)cc(C(=O)O)c3[nH]c2c(C)c1C
InChIKey: LCPSBGGOOZLNLK-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Potentiation of cGAMP-induced human STING pathway activation expressed in HEK293 cells assessed as cGAMP EC50 at 100 uM incubated for 48 hrs by QUANTI-Blue solution based spectrophotometric analysis (Rvb = 9.77 microM)
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 311.34, ALogP 3.31, HBA 3, HBD 2, PSA 79.39, QED 0.71
Compound (SMILES): CN(CCOCCNC(=O)NCCOCCN(C)C(=O)CCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1)C(=O)CCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1
InChIKey: UMKJVBHONAEBKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from full-length human 5-HT4R stably expressed in HEK293 cell membrane by MicroBeta2 Reader analysis
Measurement: Ki = 98.95 nM (pChEMBL 7)
Descriptors: MW 990.04, ALogP 2.93, HBA 13, HBD 6, PSA 235.39, QED 0.07
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@H]7O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]7NS(=O)(=O)O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NS(=O)(=O)O)C(C)(C)C4CC[C@@]3(C)C1(C)CC2
InChIKey: FQSRYDOOFZALPG-YWALTZSASA-N
Target: Platelet factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02776
Assay: Binding affinity to human recombinant PF4 by Biolayer interferometry analysis
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 1289.43
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3cccc(NC(=O)c4cc(Cl)cc(Cl)c4)c3)nn2)cc1
InChIKey: IGTNKVJHBFMCLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase IX assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 488.36, ALogP 4.14, HBA 6, HBD 2, PSA 119.97, QED 0.44
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2CCO)cc1
InChIKey: NSJNJWMIEUCXCI-TUSHRYMYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells by Schild analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 722.96, ALogP 2.15, HBA 7, HBD 6, PSA 152.71, QED 0.12
Compound (SMILES): CCCc1ccc(CCc2cc(O)cc(OCC3OCCCO3)n2)cc1
InChIKey: MDVRZLXSBFCELV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 357.45, ALogP 3.67, HBA 5, HBD 1, PSA 60.81, QED 0.78
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C(F)(F)F)cc2)C(=S)N1Cc1ccc(S(N)(=O)=O)c(F)c1
InChIKey: RYANREMVNFJOSH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.49, ALogP 3.4, HBA 4, HBD 1, PSA 83.71, QED 0.54
Compound (SMILES): O=c1c(NCCc2cccc(O)c2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: GFBHSEGVWZTYTA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor extracted from HEK293 cell membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.78, ALogP 3.04, HBA 5, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): O=C(c1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c1)N1CCOCC1
InChIKey: SYHYDQKTXRIVRQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.45, ALogP 7.24, HBA 5, HBD 0, PSA 64.8, QED 0.24
Compound (SMILES): CCNC(=O)c1cccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)c1
InChIKey: LYEZUAYZXYPICY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 399.45, ALogP 4.42, HBA 4, HBD 3, PSA 88.05, QED 0.46
Compound (SMILES): N#Cc1ccc(COc2cccc(OC3CCN(Cc4nc5sc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: FFBRZVHANNPMDM-NRFANRHFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 577.64, ALogP 4.61, HBA 10, HBD 1, PSA 122.73, QED 0.29
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(N[C@H](C)C3CCCC3)cc2C)n1
InChIKey: FCJSJBIRVRCNSF-GFCCVEGCSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.42, ALogP 2.82, HBA 5, HBD 2, PSA 75.6, QED 0.89
Compound (SMILES): O=S(=O)(F)c1ccccc1S(=O)(=O)F
InChIKey: DNXLZBKMVRTNHQ-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human Cathepsin G
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 242.22, ALogP 1, HBA 4, HBD 0, PSA 68.28, QED 0.73
Compound (SMILES): COc1cccc2c(N3CCC4(CC3)CC4NS(N)(=O)=O)ncnc12
InChIKey: PVAUNJUMAYGEMS-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-NPh-5TMP as substrate at pH 9.5 measured after 60 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 363.44, ALogP 0.79, HBA 6, HBD 2, PSA 110.44, QED 0.83
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc(O)c2I)cc1
InChIKey: YHEBRAZTFGKCIL-DAFODLJHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE C-domain (unknown origin) using Abz-LFK(Dnp)-OH as substrate preincubated with substrate for 10 mins followed by ACE addition and measured after 30 mins by FRET analysis
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 354.14, ALogP 3.58, HBA 3, HBD 3, PSA 60.69, QED 0.57
Compound (SMILES): CCOc1ccc2c(c1)C=C(C(=O)N(C)Cc1ccc(C(=O)O)cc1)CO2
InChIKey: DXMKEAJDFQJQDD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.4, ALogP 3.22, HBA 4, HBD 1, PSA 76.07, QED 0.85
Compound (SMILES): COc1cnc(SCC(=O)c2ccc3c(c2)CCCC(=O)N3)[nH]c1=O
InChIKey: XYJSSSDZHJNXGG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of His-tagged recombinant ARK1C2 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 359.41, ALogP 2.03, HBA 6, HBD 2, PSA 101.15, QED 0.48
Compound (SMILES): Cn1ccc(COc2ccc3c(c2)CCN(C[C@@H](O)CNC(=O)c2ccnc(NC4CCC4)c2)C3)n1
InChIKey: IZVCZEHUXYPTII-DEOSSOPVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 490.61, ALogP 2.51, HBA 8, HBD 3, PSA 104.54, QED 0.4
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(Cc2ccnc(Nc3cc(-c4ccc(F)c5ccoc45)ncn3)c2)CC1
InChIKey: LNTRTMWBFDERLX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 684.71, ALogP 6.09, HBA 9, HBD 2, PSA 133.14, QED 0.2
Compound (SMILES): C=CCc1ccc(O)c(-c2ccc(OC(=O)CCC)c(CC=C)c2)c1
InChIKey: AWRZKRCBUAMFJH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human ER-beta transfected in human HepG2 cells incubated for 24 hrs by 3xERE-driven luciferase reporter assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 336.43, ALogP 5.22, HBA 3, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): N#Cc1ccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)cc1
InChIKey: FBXJWAGBJXOQQB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 25490 nM (pChEMBL 4.590000152587891)
Descriptors: MW 469.98, ALogP 5.17, HBA 6, HBD 0, PSA 69.19, QED 0.39
Compound (SMILES): O=C1CCCN1c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: KFFRGAYSQCCTPA-XWYKLZMASA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding affinity to AXL (unknown origin) expressed in HEK293 cells transfected with Nano-Luc fusion vector assessed as dissociation constant by measuring decrease in BRET signal preincubated for 1 hr followed by K-5 NanoBRET tracer addition incubated for 2 hrs
Measurement: Kd = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 519.65, ALogP 5.14, HBA 5, HBD 1, PSA 74.35, QED 0.38
Compound (SMILES): NC(=O)c1c[nH]c2ccc(NC(=O)/C=C/c3c(Cl)cccc3Cl)cc12
InChIKey: OCWSDKCIZQCCDP-FNORWQNLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 = 9950 nM (pChEMBL 5)
Descriptors: MW 374.23, ALogP 4.23, HBA 2, HBD 3, PSA 87.98, QED 0.6
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5ccn(C)n5)cc5ncccc45)cn2)C3)cn1
InChIKey: XQUWJTCXHUGVEN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804L mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 504.6, ALogP 3.96, HBA 9, HBD 0, PSA 85.09, QED 0.34
Compound (SMILES): O=C(NO)c1ccc(CN[C@@H]2C[C@H]2c2ccccc2)cc1
InChIKey: BWTYCKXFSJVJTA-JKSUJKDBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) demethylase-mediated FAD-dependent H2O2 production by fluorescence coupling enzyme assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 282.34, ALogP 2.45, HBA 3, HBD 3, PSA 61.36, QED 0.58
Compound (SMILES): C[C@H](NC(=O)c1cnc(-c2ccc(S(C)(=O)=O)cc2)s1)c1cn(-c2cc(C(F)(F)F)ccn2)nn1
InChIKey: JRMLTYBLQKCPLC-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.53, ALogP 3.7, HBA 9, HBD 1, PSA 119.73, QED 0.41
Compound (SMILES): COc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: CYLUGHXZBJAEAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA IV assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 244.3, ALogP 0.95, HBA 5, HBD 1, PSA 82.28, QED 0.85
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccccc1
InChIKey: XKTOCOBMUPVDOG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human TRPC3 expressed in HEK293 cells assessed as reduction in OAG stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.46, ALogP 2.7, HBA 7, HBD 1, PSA 82.05, QED 0.63
Compound (SMILES): CC#CCn1cc(N(c2nc(C(N)=O)c(-c3cc(C(=O)N4CCCC4)c[nH]3)s2)C2CC2)cn1
InChIKey: QIJWNHQBVVQKDC-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of Aurora Kinase C (unknown origin) by mobility shift assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 463.57, ALogP 2.99, HBA 7, HBD 2, PSA 113.14, QED 0.52
Compound (SMILES): COc1cc(-c2cc(-c3cnn(C4CCOCC4)c3)cnc2N)cc2ccn(CC(F)(F)F)c(=O)c12
InChIKey: YZRSKBMBCJJGSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of recombinant human SIK3 assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 499.49, ALogP 4.43, HBA 8, HBD 1, PSA 97.19, QED 0.44
Compound (SMILES): Cc1csc(NC(=O)c2cc(O[C@@H]3CCOC3)c3sccc3n2)n1
InChIKey: GJFLVTYJNBSDHW-SNVBAGLBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as reduction of 4-hydroxydiclofenac metabolite formation using diclofenac as substrate incubated for 8 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.45, ALogP 3.48, HBA 7, HBD 1, PSA 73.34, QED 0.77
Compound (SMILES): CCCC[C@@H]1NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@](C)([C@@H](C)c2c[nH]c3c(OC)cccc23)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(C(=O)O)cc2)NC(=O)[C@](C)(CO)NC(=O)[C@H](Cc2c[nH]c3c(Cl)cccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(CC)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2COC(C)(C)CN2C(=O)[C@H](Cc2ccncc2)NC1=O
InChIKey: YLXGQFBUQVUAIH-QEDWLQKKSA-N
Target: Tumor necrosis factor receptor superfamily member 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P20333
Assay: Binding affinity to C-terminal Avi-tagged human TNFR2 extracted from Sf21 baculovirus expression system assessed as dissociation constant incubated for 20 hrs in presence of ATP by SPR analysis
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 2101.81
Compound (SMILES): CC#CCn1cc(N(C)c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)cn1
InChIKey: NRQJEMDYHYCNFH-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of Aurora Kinase C (unknown origin) by mobility shift assay
Measurement: IC50 = 168.1 nM (pChEMBL 6.769999980926514)
Descriptors: MW 411.49, ALogP 1.93, HBA 7, HBD 2, PSA 113.14, QED 0.6
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(C(=O)[C@H]3C[C@@]45C=C[C@]3(OC)[C@@H]3Oc6c(OC)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)c2)c1
InChIKey: XCTBEHJCEMNFCT-TZRPNGNJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human KOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 632.76, ALogP 5.84, HBA 7, HBD 1, PSA 86.33, QED 0.23
Compound (SMILES): COC(=O)c1cc(NC(=O)Cc2ccc(C)cc2)cc(-c2nc3ccccc3[nH]2)c1
InChIKey: PKWNNIVTNSMWDU-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2R stably expressed in HEK293 cells assessed as inhibition of UTP-induced IP3 accumulation preincubated with compound for 30 mins followed by UTP addition by ELISA method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.45, ALogP 4.51, HBA 4, HBD 2, PSA 84.08, QED 0.48
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@@H]4COC[C@H]4O)ccc3OC)c12
InChIKey: ZHCMXOFGOLWOIZ-XKCSPQBFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) using BFC substrate incubated for 30 mins
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 520.63, ALogP 2.65, HBA 10, HBD 5, PSA 139.71, QED 0.2
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(C2CCCCC2)CC1
InChIKey: YRWLWGKTJCIUII-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 355.53, ALogP 3.31, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c(F)c1
InChIKey: LAZMQBKNUODYJZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 498.34, ALogP 7.61, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): CC[C@H](O)C(C[C@H](C)NC)(c1ccccc1)c1ccccc1
InChIKey: KYHAUJGXNUJCTC-LPHOPBHVSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14957
Assay: Antagonist activity at GluN1/GluN2C receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.44, ALogP 3.74, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): C#Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc(F)c(Br)c1
InChIKey: YKNBSYYYBWQJQW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 478.32, ALogP 3.58, HBA 5, HBD 0, PSA 55.2, QED 0.54
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(C)C3)c(=O)c2c1-c1cccc(Br)c1
InChIKey: FRWKICIARMXTTJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 446.37, ALogP 4.06, HBA 5, HBD 0, PSA 55.2, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc2sc(NCN3C(=O)CSC3=O)nc2c1
InChIKey: FNPMPZHLRIIPHE-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using tyramine/benzylamine as substrate measured after 30 mins by fluorometric assay
Measurement: IC50 = 14690 nM (pChEMBL 4.829999923706055)
Descriptors: MW 424.51, ALogP 4.01, HBA 7, HBD 2, PSA 91.4, QED 0.58
Compound (SMILES): COc1cc(CC(=O)N2CCC(NC(=O)NCc3ccc(OC(F)(F)F)cc3)CC2)cc(OC)c1
InChIKey: DDXPKIOYYDTQLO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 3.5 mins by LC-MS/MS analysis
Measurement: IC50 = 48200 nM (pChEMBL 4.320000171661377)
Descriptors: MW 495.5, ALogP 3.64, HBA 5, HBD 2, PSA 89.13, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\S/C(=C3\C(=O)Nc4ccc(Cl)cc43)C(=O)N2C2CC2)cc1
InChIKey: BBMWZBMPMQXIME-WPVBHTSVSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human Carbonic anhydrase IX catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 474.95, ALogP 3.08, HBA 6, HBD 2, PSA 121.93, QED 0.66
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCNC(=O)CS)OC1=O
InChIKey: GTLWGEHUUHHFQL-VIKXLBOFSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 553.73, ALogP 1.46, HBA 10, HBD 4, PSA 138.85, QED 0.18