lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2C(C)C)cc1
InChIKey: GNBHVWORCADBIZ-QWLNCYMBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 783.08, ALogP 3.54, HBA 7, HBD 6, PSA 161.16, QED 0.09
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2cccc(-n3cc(NC(=O)Nc4cccc5ccccc45)cn3)c2)cc1
InChIKey: CKSBKUCHENWJCQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Time dependent inhibition of JNK2 (unknown origin) using sulfonamido-oxine fluorophore as substrate measured immediately
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.56, ALogP 6.05, HBA 5, HBD 4, PSA 117.15, QED 0.2
Compound (SMILES): CC(C)c1cccc(OCc2ccccc2[N+](=O)[O-])c(=O)c1
InChIKey: BBJJKQRUPLAUHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.33, ALogP 3.66, HBA 4, HBD 0, PSA 69.44, QED 0.62
Compound (SMILES): O=C(O)c1ccc2nc(CN3CC=C(c4cccc(OCc5ccc(C6CC(F)(F)C6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2n1
InChIKey: SVEGIYLJVZUYOB-DEOSSOPVSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at N-terminal HA-tagged human GCGR expressed in CHO cells co-transfected with pcDNA3.0 assessed as effect on cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 619.64, ALogP 5.83, HBA 8, HBD 1, PSA 102.6, QED 0.24
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(OCC2COC2)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: JUMXBRHFDXULAH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins in presence of Kac peptide followed by incubation with GST-Tb and SA-d2 working solution for 60 mins by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 407.45, ALogP 3.81, HBA 6, HBD 1, PSA 77.85, QED 0.54
Compound (SMILES): COc1nc(-c2cc(-c3cnn(C)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: CHHWWKMJOARNHH-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human GAK by KINOMEscan assay
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 432.41, ALogP 2.7, HBA 7, HBD 1, PSA 99.16, QED 0.68
Compound (SMILES): N#Cc1c(-c2cccs2)nc(SCc2cccc(Cl)c2)[nH]c1=O
InChIKey: GSVNMIDBHNQQHA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (86 to 413 residues)(unknown origin)
Measurement: IC50 = 4423 nM (pChEMBL 5.349999904632568)
Descriptors: MW 359.86, ALogP 4.32, HBA 5, HBD 1, PSA 69.54, QED 0.56
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc(C)cc2P(C)(C)=O)n1
InChIKey: CFKDUEIETGGIRT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR d746-750/C797S mutant using poly[Glu:Tyr] (4:1) as substrate incubated for 120 mins in presence of [gamma33P]-ATP by Radiometric hotspot kinase assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 656.61, ALogP 5.82, HBA 9, HBD 2, PSA 85.86, QED 0.29
Compound (SMILES): O=c1c(NCCc2cccc(Cl)c2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: SMNYRHJGQPPNBC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of adrenergic alpha1B receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.23, ALogP 3.99, HBA 4, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): COc1cccc(NC(=O)c2nn(CC(=O)Nc3ccccc3OC)c3ccccc23)c1
InChIKey: RJTWJUVAOSCIAG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in dog MDCK-II-BCRP cells assessed as increase in Hoechst 33342 fluorescence intensity using Hoechst 33342 as tracer preincubated for 30 mins followed by Hoechst 33342 addition and measured after 120 mins by fluorescence based analysis
Measurement: IC50 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 430.46, ALogP 3.94, HBA 6, HBD 2, PSA 94.48, QED 0.46
Compound (SMILES): CSCC#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIKey: VRSBVOMZFKGBGC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MKNK2 (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K10 tracer by NanoBRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 294.38, ALogP 2.92, HBA 4, HBD 2, PSA 67.59, QED 0.71
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cc1C#N
InChIKey: AVDOTNJRJLVJBV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET G810S mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 528.62, ALogP 4.44, HBA 9, HBD 0, PSA 95.99, QED 0.32
Compound (SMILES): O=C1CCN(c2cc(C(=O)N3CCC(CC4CCN(c5ccc(-c6cnc7[nH]cc(-c8cnn(CC(F)(F)F)c8)c7n6)cn5)CC4)CC3)ccc2Cl)C(=O)N1
InChIKey: NQZCBDOOYGTFSB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate in presence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 775.24, ALogP 6.7, HBA 9, HBD 2, PSA 145.24, QED 0.18
Compound (SMILES): CN(C(=O)N[C@@H]1COCC1(F)F)[C@H]1CCCOc2cnccc21
InChIKey: QGNONZIYXCSRLT-WCQYABFASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 327.33, ALogP 1.97, HBA 4, HBD 1, PSA 63.69, QED 0.9
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCO)cc1
InChIKey: KURUKMUQAKCFAT-FSEITFBQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 789.02, ALogP 2.09, HBA 8, HBD 7, PSA 181.39, QED 0.07
Compound (SMILES): CNC(=O)C1CN(C(=O)c2onc3ccccc23)CC12CCN(C(=O)c1noc3ccccc13)CC2
InChIKey: ARWDQXDFSDCWFF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 487.52, ALogP 2.71, HBA 7, HBD 1, PSA 121.78, QED 0.47
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccc(F)c(F)c1
InChIKey: RWKBNYWTCZHCLH-UHFFFAOYSA-N
Target: Short transient receptor potential channel 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCX4
Assay: Inhibition of human TRPC7 expressed in HEK293 cells assessed as reduction in OAG stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.44, ALogP 2.98, HBA 7, HBD 1, PSA 82.05, QED 0.54
Compound (SMILES): C=CC(=O)N1CCC(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)CC1
InChIKey: YLBWAIKWYYLMEE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal His10-tagged human PDGFRA T674I mutant (550 to 973 residues) extracted from Sf9 cells by HTRF assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 413.48, ALogP 2.8, HBA 5, HBD 1, PSA 79.6, QED 0.53
Compound (SMILES): Cn1cc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)Nc3cc(C(C)(C)C)no3)cc2)cn1
InChIKey: VIQAAPJVSOWKQK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin)
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 454.53, ALogP 4.89, HBA 7, HBD 1, PSA 90.77, QED 0.41
Compound (SMILES): N#Cc1c(-c2ccc(Cl)s2)nc(SCc2cccc(Cl)c2)[nH]c1=O
InChIKey: GWZODROUQYVGIM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (86 to 413 residues)(unknown origin)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 394.31, ALogP 4.97, HBA 5, HBD 1, PSA 69.54, QED 0.5
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc3cccc(Br)c3oc2=O)cc1
InChIKey: WXVACZHCOHFYOB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Activation of SHP2 domain (unknown origin) using DiFUMP as substrate
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.35, ALogP 4.31, HBA 6, HBD 1, PSA 88.85, QED 0.38
Compound (SMILES): Cc1cc(=O)n(-c2cc(F)ccc2F)nc1C(=O)Nc1ccc(Oc2ccnc(NC(=O)N3CC(O)C3)c2)c(F)c1
InChIKey: XPSGMFRLHAIXFD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Qpatch assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 566.5, ALogP 3.61, HBA 8, HBD 3, PSA 138.68, QED 0.32
Compound (SMILES): Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2CCCCCCC(=O)NO
InChIKey: KQUPVOIQHRYRGI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 404.51, ALogP 4.83, HBA 5, HBD 3, PSA 104.07, QED 0.22
Compound (SMILES): C[C@H]1CNC(=N)N1CCN(CCN1C[C@H](CCO)N(CCCC2CCCCC2)C1=N)CCN1C[C@H](Cc2c[nH]cn2)N(CCc2ccc(F)cc2)C1=N
InChIKey: HRVKBBLPMYHCJH-IRJOAOCJSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 735.01, ALogP 3.45, HBA 6, HBD 6, PSA 151.93, QED 0.12
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4ccc(-c5cocn5)cc4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: OLXWHWPKDFEMIC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFRD770-N771InsSVD/T790M mutant (unknown origin) expressed in human NCI-H2073 cells by HTRF assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 497.47, ALogP 4.35, HBA 8, HBD 0, PSA 102.83, QED 0.33
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1CCCn1cc(CCCC(=O)NCC(c2ccccc2)c2c(-c3ccccc3)[nH]c3ccccc23)nn1
InChIKey: QSZACRZLMAQFAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production incubated for 90 mins in presence of FM6b ligand by HitHunter assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 816.84, ALogP 8.47, HBA 7, HBD 3, PSA 126.7, QED 0.09
Compound (SMILES): O=C(Cn1nc(C(=O)Nc2ccccn2)c2ccccc21)Nc1cc(Cl)ccc1Cl
InChIKey: YPOJWPNGCQTGEF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in dog MDCK-II-BCRP cells assessed as increase in Hoechst 33342 fluorescence intensity using Hoechst 33342 as tracer preincubated for 30 mins followed by Hoechst 33342 addition and measured after 120 mins by fluorescence based analysis
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 440.29, ALogP 4.63, HBA 5, HBD 2, PSA 88.91, QED 0.47
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)c2ccccc12
InChIKey: FNYLZUQZXVWJEH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal His10-tagged human PDGFRA T674I mutant (550 to 973 residues) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 471.52, ALogP 4.97, HBA 5, HBD 2, PSA 88.39, QED 0.29
Compound (SMILES): Cc1ccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)cc1C(=O)NC1CC1
InChIKey: YUDDIKHEFKCRJW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) in presence of K10 tracer by NanoBRET TE assay
Measurement: EC50 = 3646 nM (pChEMBL 5.440000057220459)
Descriptors: MW 425.49, ALogP 4.87, HBA 4, HBD 3, PSA 88.05, QED 0.43
Compound (SMILES): CC(C(=O)Nc1ccccc1)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: FHBDNRPQXMMFRD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in dog MDCK-II-BCRP cells assessed as increase in Hoechst 33342 fluorescence intensity using Hoechst 33342 as tracer preincubated for 30 mins followed by Hoechst 33342 addition and measured after 120 mins by fluorescence based analysis
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 384.44, ALogP 4.49, HBA 4, HBD 2, PSA 76.02, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nn(CC(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1
InChIKey: ZMNLHQNOCRIFOX-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P46721
Assay: Inhibition of OATP1A2 (unknown origin) transfected in human A-431 cells assessed as inhibition of SR101 uptake preincubated for 5 mins followed by SR101 addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 474.37, ALogP 5.05, HBA 5, HBD 1, PSA 81.06, QED 0.44
Compound (SMILES): Cc1c(N)cccc1-c1cn(CCCCCCC(=O)NO)c2ccc(C#N)cc12
InChIKey: LNLXAUFPSKCDLK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) using AMC as substrate preincubated for 240 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 390.49, ALogP 4.53, HBA 5, HBD 3, PSA 104.07, QED 0.23
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2cccc(-n3cc(NC(=O)Nc4cccc5ccccc45)cn3)c2)cc1
InChIKey: CKSBKUCHENWJCQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Time dependent inhibition of JNK2 (unknown origin) using sulfonamido-oxine fluorophore as substrate preincubated for 60 mins in presence of ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.56, ALogP 6.05, HBA 5, HBD 4, PSA 117.15, QED 0.2
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(OCC2COC2)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: JUMXBRHFDXULAH-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BRDT BD1 (unknown origin) incubated for 15 mins in presence of Kac peptide followed by incubation with GST-Tb and SA-d2 working solution for 60 mins by HTRF assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 407.45, ALogP 3.81, HBA 6, HBD 1, PSA 77.85, QED 0.54
Compound (SMILES): COc1nc(-c2cc(-c3cnn(C)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: CHHWWKMJOARNHH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity to human LCK by KINOMEscan assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 432.41, ALogP 2.7, HBA 7, HBD 1, PSA 99.16, QED 0.68
Compound (SMILES): N#Cc1c(-c2cccs2)nc(SCc2cccc(Cl)c2)[nH]c1=O
InChIKey: GSVNMIDBHNQQHA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (535 to 860 residues)(unknown origin)
Measurement: IC50 = 2017 nM (pChEMBL 5.699999809265137)
Descriptors: MW 359.86, ALogP 4.32, HBA 5, HBD 1, PSA 69.54, QED 0.56
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc(C)cc2P(C)(C)=O)n1
InChIKey: CFKDUEIETGGIRT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-fused cytoplasmic domain human wild-type ALK (1058 to 1620 end residues) extracted from baculovirus expression system using Srctide as substrate incubated for 1 to 5 hrs in presence of ATP/Mg by Mobility shift assay
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 656.61, ALogP 5.82, HBA 9, HBD 2, PSA 85.86, QED 0.29
Compound (SMILES): O=c1c(NCCc2cccc(Cl)c2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: SMNYRHJGQPPNBC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of adrenergic alpha1D receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.23, ALogP 3.99, HBA 4, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): COc1cccc(NC(=O)c2nn(CC(=O)Nc3ccccc3OC)c3ccccc23)c1
InChIKey: RJTWJUVAOSCIAG-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P46721
Assay: Inhibition of OATP1A2 (unknown origin) transfected in human A-431 cells assessed as inhibition of SR101 uptake preincubated for 5 mins followed by SR101 addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 430.46, ALogP 3.94, HBA 6, HBD 2, PSA 94.48, QED 0.46
Compound (SMILES): CSCC#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIKey: VRSBVOMZFKGBGC-UHFFFAOYSA-N
Target: Myosin light chain kinase family member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YV6
Assay: Inhibition of MYLK4 (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K10 tracer by NanoBRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 294.38, ALogP 2.92, HBA 4, HBD 2, PSA 67.59, QED 0.71
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cc1C#N
InChIKey: AVDOTNJRJLVJBV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET G810C mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 528.62, ALogP 4.44, HBA 9, HBD 0, PSA 95.99, QED 0.32
Compound (SMILES): O=C1CCN(c2cc(C(=O)N3CCC(CC4CCN(c5ccc(-c6cnc7[nH]cc(-c8cnn(CC(F)(F)F)c8)c7n6)cn5)CC4)CC3)ccc2Cl)C(=O)N1
InChIKey: NQZCBDOOYGTFSB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate in presence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 775.24, ALogP 6.7, HBA 9, HBD 2, PSA 145.24, QED 0.18
Compound (SMILES): CN(C(=O)N[C@@H]1COCC1(F)F)[C@H]1CCCOc2cnccc21
InChIKey: QGNONZIYXCSRLT-WCQYABFASA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of CD38 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.33, ALogP 1.97, HBA 4, HBD 1, PSA 63.69, QED 0.9
Compound (SMILES): CNC(=O)C1CN(C(=O)c2onc3ccccc23)CC12CCN(C(=O)c1noc3ccccc13)CC2
InChIKey: ARWDQXDFSDCWFF-UHFFFAOYSA-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 487.52, ALogP 2.71, HBA 7, HBD 1, PSA 121.78, QED 0.47
Compound (SMILES): Cn1cc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)Nc3cc(C(C)(C)C)no3)cc2)cn1
InChIKey: VIQAAPJVSOWKQK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 17890 nM (pChEMBL 4.75)
Descriptors: MW 454.53, ALogP 4.89, HBA 7, HBD 1, PSA 90.77, QED 0.41
Compound (SMILES): N#Cc1c(-c2ccc(Cl)s2)nc(SCc2cccc(Cl)c2)[nH]c1=O
InChIKey: GWZODROUQYVGIM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (535 to 860 residues)(unknown origin)
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 394.31, ALogP 4.97, HBA 5, HBD 1, PSA 69.54, QED 0.5
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc3cccc(Br)c3oc2=O)cc1
InChIKey: WXVACZHCOHFYOB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFUMP as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.35, ALogP 4.31, HBA 6, HBD 1, PSA 88.85, QED 0.38
Compound (SMILES): Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2CCCCCCC(=O)NO
InChIKey: KQUPVOIQHRYRGI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) using AMC as substrate preincubated for 240 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 404.51, ALogP 4.83, HBA 5, HBD 3, PSA 104.07, QED 0.22
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1CCCn1cc(CCCC(=O)NCC(c2ccccc2)c2c(-c3ccccc3)[nH]c3ccccc23)nn1
InChIKey: QSZACRZLMAQFAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production incubated for 90 mins in presence of FM6b ligand by HitHunter assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 816.84, ALogP 8.47, HBA 7, HBD 3, PSA 126.7, QED 0.09
Compound (SMILES): O=C(Cn1nc(C(=O)Nc2ccccn2)c2ccccc21)Nc1cc(Cl)ccc1Cl
InChIKey: YPOJWPNGCQTGEF-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P46721
Assay: Inhibition of OATP1A2 (unknown origin) transfected in human A-431 cells assessed as inhibition of SR101 uptake preincubated for 5 mins followed by SR101 addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 440.29, ALogP 4.63, HBA 5, HBD 2, PSA 88.91, QED 0.47
Compound (SMILES): CC(C(=O)Nc1ccccc1)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: FHBDNRPQXMMFRD-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P46721
Assay: Inhibition of OATP1A2 (unknown origin) transfected in human A-431 cells assessed as inhibition of SR101 uptake preincubated for 5 mins followed by SR101 addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 384.44, ALogP 4.49, HBA 4, HBD 2, PSA 76.02, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nn(CC(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1
InChIKey: ZMNLHQNOCRIFOX-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin) transfected in human A-431 cells assessed as inhibition of DHPDS uptake preincubated for 5 mins followed by DHPDS addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 474.37, ALogP 5.05, HBA 5, HBD 1, PSA 81.06, QED 0.44
Compound (SMILES): Cc1c(N)cccc1-c1cn(CCCCCCC(=O)NO)c2ccc(C#N)cc12
InChIKey: LNLXAUFPSKCDLK-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant HDAC11 (unknown origin) using AMC as substrate preincubated for 240 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 1813 nM (pChEMBL 5.739999771118164)
Descriptors: MW 390.49, ALogP 4.53, HBA 5, HBD 3, PSA 104.07, QED 0.23
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2cccc(-n3cc(NC(=O)Nc4cccc5ccccc45)cn3)c2)cc1
InChIKey: CKSBKUCHENWJCQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Time dependent inhibition of JNK3 (unknown origin) using sulfonamido-oxine fluorophore as substrate measured immediately
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.56, ALogP 6.05, HBA 5, HBD 4, PSA 117.15, QED 0.2
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(OCC2COC2)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: JUMXBRHFDXULAH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (K57 to E168 residues) (unknown origin) expressed in Escherichia coli BL21 assessed as binding constant by isothermal titration calorimetry assay
Measurement: Kd = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 407.45, ALogP 3.81, HBA 6, HBD 1, PSA 77.85, QED 0.54
Compound (SMILES): COc1nc(-c2cc(-c3cnn(C)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: CHHWWKMJOARNHH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13163
Assay: Binding affinity to human MEK5 by KINOMEscan assay
Measurement: IC50 = 2655 nM (pChEMBL 5.579999923706055)
Descriptors: MW 432.41, ALogP 2.7, HBA 7, HBD 1, PSA 99.16, QED 0.68
Compound (SMILES): N#Cc1c(-c2cccs2)nc(SCc2cccc(Cl)c2)[nH]c1=O
InChIKey: GSVNMIDBHNQQHA-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (130 to 482 residues)(unknown origin)
Measurement: IC50 = 3921 nM (pChEMBL 5.409999847412109)
Descriptors: MW 359.86, ALogP 4.32, HBA 5, HBD 1, PSA 69.54, QED 0.56
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc(C)cc2P(C)(C)=O)n1
InChIKey: CFKDUEIETGGIRT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-fused cytoplasmic domain human ALK C1156Y mutant (1058 to 1620 end residues) extracted from baculovirus expression system using Srctide as substrate incubated for 1 to 5 hrs in presence of ATP/Mg by Mobility shift assay
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 656.61, ALogP 5.82, HBA 9, HBD 2, PSA 85.86, QED 0.29
Compound (SMILES): O=c1c(NCCc2cccc(Cl)c2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: SMNYRHJGQPPNBC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of adrenergic alpha2A receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.23, ALogP 3.99, HBA 4, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): COc1cccc(NC(=O)c2nn(CC(=O)Nc3ccccc3OC)c3ccccc23)c1
InChIKey: RJTWJUVAOSCIAG-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin) transfected in human A-431 cells assessed as inhibition of DHPDS uptake preincubated for 5 mins followed by DHPDS addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 430.46, ALogP 3.94, HBA 6, HBD 2, PSA 94.48, QED 0.46
Compound (SMILES): CSCC#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIKey: VRSBVOMZFKGBGC-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit PRKX (SINGLE PROTEIN), Homo sapiens
UniProt: P51817
Assay: Inhibition of PRKX (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K5 tracer by NanoBRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 294.38, ALogP 2.92, HBA 4, HBD 2, PSA 67.59, QED 0.71
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cc1C#N
InChIKey: AVDOTNJRJLVJBV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of FLT4 (unknown origin) by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 528.62, ALogP 4.44, HBA 9, HBD 0, PSA 95.99, QED 0.32
Compound (SMILES): O=C1CCN(c2cc(C(=O)N3CCC(CC4CCN(c5ccc(-c6cnc7[nH]cc(-c8cnn(CC(F)(F)F)c8)c7n6)cn5)CC4)CC3)ccc2Cl)C(=O)N1
InChIKey: NQZCBDOOYGTFSB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate in presence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 775.24, ALogP 6.7, HBA 9, HBD 2, PSA 145.24, QED 0.18
Compound (SMILES): N#Cc1c(-c2ccc(Cl)s2)nc(SCc2cccc(Cl)c2)[nH]c1=O
InChIKey: GWZODROUQYVGIM-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (130 to 482 residues)(unknown origin)
Measurement: IC50 = 1433 nM (pChEMBL 5.840000152587891)
Descriptors: MW 394.31, ALogP 4.97, HBA 5, HBD 1, PSA 69.54, QED 0.5
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc3cccc(Br)c3oc2=O)cc1
InChIKey: WXVACZHCOHFYOB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using DiFUMP as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.35, ALogP 4.31, HBA 6, HBD 1, PSA 88.85, QED 0.38
Compound (SMILES): Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2CCCCCCC(=O)NO
InChIKey: KQUPVOIQHRYRGI-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant HDAC11 (unknown origin) using AMC as substrate preincubated for 240 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 2108 nM (pChEMBL 5.679999828338623)
Descriptors: MW 404.51, ALogP 4.83, HBA 5, HBD 3, PSA 104.07, QED 0.22
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1CCCn1cc(CCCC(=O)NCC(c2ccccc2)c2c(-c3ccccc3)[nH]c3ccccc23)nn1
InChIKey: QSZACRZLMAQFAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production incubated for 90 mins in presence of GAT211 ligand by HitHunter assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 816.84, ALogP 8.47, HBA 7, HBD 3, PSA 126.7, QED 0.09
Compound (SMILES): O=C(Cn1nc(C(=O)Nc2ccccn2)c2ccccc21)Nc1cc(Cl)ccc1Cl
InChIKey: YPOJWPNGCQTGEF-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin) transfected in human A-431 cells assessed as inhibition of DHPDS uptake preincubated for 5 mins followed by DHPDS addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 440.29, ALogP 4.63, HBA 5, HBD 2, PSA 88.91, QED 0.47
Compound (SMILES): CC(C(=O)Nc1ccccc1)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: FHBDNRPQXMMFRD-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin) transfected in human A-431 cells assessed as inhibition of DHPDS uptake preincubated for 5 mins followed by DHPDS addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 8480 nM (pChEMBL 5.070000171661377)
Descriptors: MW 384.44, ALogP 4.49, HBA 4, HBD 2, PSA 76.02, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nn(CC(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1
InChIKey: ZMNLHQNOCRIFOX-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Inhibition of OATP1B3 (unknown origin) transfected in human A-431 cells assessed as inhibition of DHPDS uptake preincubated for 5 mins followed by DHPDS addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 474.37, ALogP 5.05, HBA 5, HBD 1, PSA 81.06, QED 0.44
Compound (SMILES): Cc1c(N)cccc1-c1cn(CCCCCCC(=O)NO)c2ccc(C#N)cc12
InChIKey: LNLXAUFPSKCDLK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) by MAO-Glo-assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 390.49, ALogP 4.53, HBA 5, HBD 3, PSA 104.07, QED 0.23
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2cccc(-n3cc(NC(=O)Nc4cccc5ccccc45)cn3)c2)cc1
InChIKey: CKSBKUCHENWJCQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Time dependent inhibition of JNK3 (unknown origin) using sulfonamido-oxine fluorophore as substrate preincubated for 60 mins in presence of ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.56, ALogP 6.05, HBA 5, HBD 4, PSA 117.15, QED 0.2
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(OCC2COC2)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: JUMXBRHFDXULAH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (E352 to M457 residues) (unknown origin) expressed in Escherichia coli BL21 assessed as binding constant by isothermal titration calorimetry assay
Measurement: Kd = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 407.45, ALogP 3.81, HBA 6, HBD 1, PSA 77.85, QED 0.54
Compound (SMILES): COc1nc(-c2cc(-c3cnn(C)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: CHHWWKMJOARNHH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Binding affinity to human MKNK2 by KINOMEscan assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 432.41, ALogP 2.7, HBA 7, HBD 1, PSA 99.16, QED 0.68
Compound (SMILES): N#Cc1c(-c2cccs2)nc(SCc2cccc(Cl)c2)[nH]c1=O
InChIKey: GSVNMIDBHNQQHA-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (181 to 506 residues)(unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.86, ALogP 4.32, HBA 5, HBD 1, PSA 69.54, QED 0.56
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc(C)cc2P(C)(C)=O)n1
InChIKey: CFKDUEIETGGIRT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-fused cytoplasmic domain human ALK F1174L mutant (1058 to 1620 end residues) extracted from baculovirus expression system using Srctide as substrate incubated for 1 to 5 hrs in presence of ATP/Mg by Mobility shift assay
Measurement: IC50 = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 656.61, ALogP 5.82, HBA 9, HBD 2, PSA 85.86, QED 0.29
Compound (SMILES): O=c1c(NCCc2cccc(Cl)c2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: SMNYRHJGQPPNBC-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Inhibition of adrenergic alpha2B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.23, ALogP 3.99, HBA 4, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): COc1cccc(NC(=O)c2nn(CC(=O)Nc3ccccc3OC)c3ccccc23)c1
InChIKey: RJTWJUVAOSCIAG-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Inhibition of OATP1B3 (unknown origin) transfected in human A-431 cells assessed as inhibition of DHPDS uptake preincubated for 5 mins followed by DHPDS addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 430.46, ALogP 3.94, HBA 6, HBD 2, PSA 94.48, QED 0.46
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cc1C#N
InChIKey: AVDOTNJRJLVJBV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 528.62, ALogP 4.44, HBA 9, HBD 0, PSA 95.99, QED 0.32
Compound (SMILES): N#Cc1c(-c2ccc(Cl)s2)nc(SCc2cccc(Cl)c2)[nH]c1=O
InChIKey: GWZODROUQYVGIM-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (181 to 506 residues)(unknown origin)
Measurement: IC50 = 2878 nM (pChEMBL 5.539999961853027)
Descriptors: MW 394.31, ALogP 4.97, HBA 5, HBD 1, PSA 69.54, QED 0.5
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc3cccc(Br)c3oc2=O)cc1
InChIKey: WXVACZHCOHFYOB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1-PTP domain (unknown origin) using DiFUMP as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.35, ALogP 4.31, HBA 6, HBD 1, PSA 88.85, QED 0.38
Compound (SMILES): Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2CCCCCCC(=O)NO
InChIKey: KQUPVOIQHRYRGI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) by MAO-Glo-assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.51, ALogP 4.83, HBA 5, HBD 3, PSA 104.07, QED 0.22
Compound (SMILES): O=C(Cn1nc(C(=O)Nc2ccccn2)c2ccccc21)Nc1cc(Cl)ccc1Cl
InChIKey: YPOJWPNGCQTGEF-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Inhibition of OATP1B3 (unknown origin) transfected in human A-431 cells assessed as inhibition of DHPDS uptake preincubated for 5 mins followed by DHPDS addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 440.29, ALogP 4.63, HBA 5, HBD 2, PSA 88.91, QED 0.47
Compound (SMILES): CC(C(=O)Nc1ccccc1)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: FHBDNRPQXMMFRD-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Inhibition of OATP1B3 (unknown origin) transfected in human A-431 cells assessed as inhibition of DHPDS uptake preincubated for 5 mins followed by DHPDS addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 384.44, ALogP 4.49, HBA 4, HBD 2, PSA 76.02, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nn(CC(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1
InChIKey: ZMNLHQNOCRIFOX-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2B1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94956
Assay: Inhibition of OATP2B1 (unknown origin) transfected in human A-431 cells assessed as inhibition of pyranine uptake preincubated for 5 mins followed by pyranine addition and measured after 15 mins by fluorescence based analysis
Measurement: IC50 = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 474.37, ALogP 5.05, HBA 5, HBD 1, PSA 81.06, QED 0.44
Compound (SMILES): Cc1c(N)cccc1-c1cn(CCCCCCC(=O)NO)c2ccc(C#N)cc12
InChIKey: LNLXAUFPSKCDLK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) by MAO-Glo-assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 390.49, ALogP 4.53, HBA 5, HBD 3, PSA 104.07, QED 0.23
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2cccc(-n3cc(NC(=O)Nc4cccc5ccccc45)cn3)c2)cc1
InChIKey: CKSBKUCHENWJCQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) in presence of K10 tracer by NanoBRET TE assay
Measurement: EC50 = 5374 nM (pChEMBL 5.269999980926514)
Descriptors: MW 516.56, ALogP 6.05, HBA 5, HBD 4, PSA 117.15, QED 0.2
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(OCC2COC2)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: JUMXBRHFDXULAH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD2 (unknown origin) incubated for 15 mins in presence of Kac peptide followed by incubation with GST-Tb and SA-d2 working solution for 60 mins by HTRF assay
Measurement: IC50 = 1278 nM (pChEMBL 5.889999866485596)
Descriptors: MW 407.45, ALogP 3.81, HBA 6, HBD 1, PSA 77.85, QED 0.54
Compound (SMILES): COc1nc(-c2cc(-c3cnn(C)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: CHHWWKMJOARNHH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Binding affinity to human PDGFRalpha by KINOMEscan assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 432.41, ALogP 2.7, HBA 7, HBD 1, PSA 99.16, QED 0.68
Compound (SMILES): N#Cc1c(-c2cccs2)nc(SCc2cccc(Cl)c2)[nH]c1=O
InChIKey: GSVNMIDBHNQQHA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (449 to 770 residues)(unknown origin)
Measurement: IC50 = 2872 nM (pChEMBL 5.539999961853027)
Descriptors: MW 359.86, ALogP 4.32, HBA 5, HBD 1, PSA 69.54, QED 0.56
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc(C)cc2P(C)(C)=O)n1
InChIKey: CFKDUEIETGGIRT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-fused cytoplasmic domain human ALK G1269A mutant (1058 to 1620 end residues) extracted from baculovirus expression system using Srctide as substrate incubated for 1 to 5 hrs in presence of ATP/Mg by Mobility shift assay
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 656.61, ALogP 5.82, HBA 9, HBD 2, PSA 85.86, QED 0.29
Compound (SMILES): O=c1c(NCCc2cccc(Cl)c2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: SMNYRHJGQPPNBC-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of adrenergic alpha2C receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.23, ALogP 3.99, HBA 4, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): COc1cccc(NC(=O)c2nn(CC(=O)Nc3ccccc3OC)c3ccccc23)c1
InChIKey: RJTWJUVAOSCIAG-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2B1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94956
Assay: Inhibition of OATP2B1 (unknown origin) transfected in human A-431 cells assessed as inhibition of pyranine uptake preincubated for 5 mins followed by pyranine addition and measured after 15 mins by fluorescence based analysis
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 430.46, ALogP 3.94, HBA 6, HBD 2, PSA 94.48, QED 0.46
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cc1C#N
InChIKey: AVDOTNJRJLVJBV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 (unknown origin) by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 528.62, ALogP 4.44, HBA 9, HBD 0, PSA 95.99, QED 0.32
Compound (SMILES): N#Cc1c(-c2ccc(Cl)s2)nc(SCc2cccc(Cl)c2)[nH]c1=O
InChIKey: GWZODROUQYVGIM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (449 to 770 residues)(unknown origin)
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 394.31, ALogP 4.97, HBA 5, HBD 1, PSA 69.54, QED 0.5
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc3cccc(Br)c3oc2=O)cc1
InChIKey: WXVACZHCOHFYOB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2-PTP domain (unknown origin) using DiFUMP as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.35, ALogP 4.31, HBA 6, HBD 1, PSA 88.85, QED 0.38
Compound (SMILES): Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2CCCCCCC(=O)NO
InChIKey: KQUPVOIQHRYRGI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) by MAO-Glo-assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.51, ALogP 4.83, HBA 5, HBD 3, PSA 104.07, QED 0.22
Compound (SMILES): O=C(Cn1nc(C(=O)Nc2ccccn2)c2ccccc21)Nc1cc(Cl)ccc1Cl
InChIKey: YPOJWPNGCQTGEF-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2B1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94956
Assay: Inhibition of OATP2B1 (unknown origin) transfected in human A-431 cells assessed as inhibition of pyranine uptake preincubated for 5 mins followed by pyranine addition and measured after 15 mins by fluorescence based analysis
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 440.29, ALogP 4.63, HBA 5, HBD 2, PSA 88.91, QED 0.47
Compound (SMILES): CC(C(=O)Nc1ccccc1)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: FHBDNRPQXMMFRD-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2B1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94956
Assay: Inhibition of OATP2B1 (unknown origin) transfected in human A-431 cells assessed as inhibition of pyranine uptake preincubated for 5 mins followed by pyranine addition and measured after 15 mins by fluorescence based analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 384.44, ALogP 4.49, HBA 4, HBD 2, PSA 76.02, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nn(CC(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1
InChIKey: ZMNLHQNOCRIFOX-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: Inhibition of OCT2 (unknown origin) expressed in HEK293 cells assessed as inhibition of ASP+ uptake incubated for 5 mins by fluorescence based analysis
Measurement: IC50 = 56800 nM (pChEMBL 4.25)
Descriptors: MW 474.37, ALogP 5.05, HBA 5, HBD 1, PSA 81.06, QED 0.44
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2cccc(-n3cc(NC(=O)Nc4cccc5ccccc45)cn3)c2)cc1
InChIKey: CKSBKUCHENWJCQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) in presence of K10 tracer by NanoBRET TE assay
Measurement: EC50 = 3794 nM (pChEMBL 5.420000076293945)
Descriptors: MW 516.56, ALogP 6.05, HBA 5, HBD 4, PSA 117.15, QED 0.2
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(OCC2COC2)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: JUMXBRHFDXULAH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 15 mins in presence of Kac peptide followed by incubation with GST-Tb and SA-d2 working solution for 60 mins by HTRF assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 407.45, ALogP 3.81, HBA 6, HBD 1, PSA 77.85, QED 0.54
Compound (SMILES): COc1nc(-c2cc(-c3cnn(C)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: CHHWWKMJOARNHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Binding affinity to human TBK1 by KINOMEscan assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 432.41, ALogP 2.7, HBA 7, HBD 1, PSA 99.16, QED 0.68