lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(CSc2nnc(-c3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: XKHKWXZJTYCOJC-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at human SST4 expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured at 2.5 to 20 hrs by TR-FRET LANCE assay
Measurement: EC50 = 104.6 nM (pChEMBL 6.980000019073486)
Descriptors: MW 414.54, ALogP 5.07, HBA 5, HBD 2, PSA 75.18, QED 0.35
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CCC(F)(F)C3)c(=O)c2c1-c1cccc(Br)c1
InChIKey: REMDRJNMMHJCTM-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 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 468.32, ALogP 4.06, HBA 5, HBD 0, PSA 55.2, QED 0.58
Compound (SMILES): O=C(Cn1nc(C(=O)Nc2cccnc2)c2ccccc21)Nc1ccc(Cl)cc1
InChIKey: UFBJGQYTURJBIM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780 ADR cells assessed as increase in daunorubicin fluorescence intensity using daunorubicin as tracer preincubated for 30 mins followed by daunorubicin addition and measured for 180 mins by flow cytometry
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.85, ALogP 3.98, HBA 5, HBD 2, PSA 88.91, QED 0.53
Compound (SMILES): Fc1ccc2c(Cc3nnc(Sc4cccnc4)n3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: AQOSWPKKKRPOKL-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at human SST4 expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured at 2.5 to 20 hrs by TR-FRET LANCE assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 433.52, ALogP 4.39, HBA 6, HBD 2, PSA 88.07, QED 0.38
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4ccccc4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: PBGNQIMKKZKQNT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR M766_A767Ins ASV mutant in patient-derived human LXF 2478 cells by HTRF assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 430.42, ALogP 3.7, HBA 6, HBD 0, PSA 76.8, QED 0.46
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CCC(C)(F)C3)c(=O)c2c1-c1cccc(Br)c1
InChIKey: WTDANRVGPXCEER-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 464.36, ALogP 4.16, HBA 5, HBD 0, PSA 55.2, QED 0.59
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)C(CC(C)C)C(=O)NO)c2c1
InChIKey: FWMHPFUHIHGTCK-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 347.42, ALogP 2, HBA 4, HBD 4, PSA 103.45, QED 0.33
Compound (SMILES): CC(C)Oc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1-c1cn(C2CCN(C)CC2)nc1OC(F)F
InChIKey: VAKBGQIMILIXPA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (694 to 1022 residues)(unknown origin) using BML-P243 as substrate incubated for 90 mins in presence of ATP by AlphaLISA assay
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 629.69, ALogP 4.34, HBA 13, HBD 1, PSA 142.18, QED 0.25
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 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R 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 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 695.01, ALogP 3.03, HBA 6, HBD 6, PSA 143.48, QED 0.13
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 DHX9 in human PBMC assessed as target engagement by measuring circBRIP1 incubated for 24 hrs by Taqman qPCR analysis
Measurement: EC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.46, ALogP 3.43, HBA 5, HBD 2, PSA 88.16, QED 0.72
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: Binding affinity to Escherichia coli LpxC assessed as dissociation constant by SPR analysis
Measurement: Kd = 0.873 nM (pChEMBL 9.0600004196167)
Descriptors: MW 406.48, ALogP 3.2, HBA 5, HBD 4, PSA 90.82, QED 0.32
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-arrestin1 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 10.56 nM (pChEMBL 7.980000019073486)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 37.3 nM (pChEMBL 7.429999828338623)
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: 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 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 632.76, ALogP 6.33, HBA 7, HBD 1, PSA 86.33, QED 0.22
Compound (SMILES): Cl.O=C(Nc1ccccc1)Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CCNCC4)c3)c2)c1
InChIKey: CQHURAHZSLEEPK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (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): Clc1ccc(C(c2ccccc2)N2CCN(Cc3nnc(-c4cccc(Cl)c4)o3)CC2)cc1
InChIKey: FWEFLHYONYEVFA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 10 mins by spectrophotometry
Measurement: IC50 = 16230 nM (pChEMBL 4.789999961853027)
Descriptors: MW 479.41, ALogP 5.95, HBA 5, HBD 0, PSA 45.4, QED 0.34
Compound (SMILES): NC(=O)c1cccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)c1
InChIKey: XFRTVOAPSQFJKO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 371.4, ALogP 3.77, HBA 4, HBD 3, PSA 102.04, QED 0.51
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 PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 9375 nM (pChEMBL 5.03000020980835)
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-arrestin1 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 10.56 nM (pChEMBL 7.980000019073486)
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: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of TNK2 (unknown origin)
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 694.85, ALogP 4.75, HBA 9, HBD 4, PSA 137.07, QED 0.16
Compound (SMILES): O=C(Nc1cnn(-c2cccc(NC(=O)c3cc[nH]c3)c2)c1)Nc1cccc2ccccc12
InChIKey: PXBGCNFJCDEKNZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (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 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 337.4, ALogP 3, HBA 5, HBD 2, PSA 54.25, QED 0.77
Compound (SMILES): Cc1n[nH]c2cccc(-c3c(N)c(=O)[nH]c4cc(Cl)cnc34)c12
InChIKey: KZRBRQNGRKCUON-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to NanoLuc-fused WEE1 (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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.76, ALogP 3.01, HBA 4, HBD 3, PSA 100.45, QED 0.5
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase XII assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 587 nM (pChEMBL 6.230000019073486)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta (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 = 203.4 nM (pChEMBL 6.690000057220459)
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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (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 = 0.7 nM (pChEMBL 9.149999618530273)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 312.2
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 M918T mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 33.5 nM (pChEMBL 7.46999979019165)
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 M918T mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 424.51, ALogP 3.56, HBA 7, HBD 0, PSA 67.27, QED 0.49
Compound (SMILES): NC(=O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: PDBBRYFKECWMAU-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 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 479.36, ALogP 6.87, HBA 4, HBD 1, PSA 78.35, QED 0.31
Compound (SMILES): CCN(CC)c1ccc(CCNc2c(Nc3ccc(Cl)cc3)c(=O)c2=O)cc1
InChIKey: SLFRADCGZPZRTA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Negative allosteric modulation of CD-1 mouse CB1 receptor extracted from cerebellum membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 467.74 nM (pChEMBL 6.329999923706055)
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 Nanoluc-GSK2beta (unknown origin) expressed in HEK293 cells measured after overnight incubation by NanoBRET- cellular assay
Measurement: IC50 = 155.4 nM (pChEMBL 6.809999942779541)
Descriptors: MW 493.35, ALogP 2.56, HBA 9, HBD 3, PSA 147.38, QED 0.43
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 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R 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 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 765.04, ALogP 2.81, HBA 7, HBD 7, PSA 172.16, QED 0.09
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), Mus musculus
UniProt: Q3TBT3
Assay: Potentiation of cGAMP-induced mouse 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 = 5.38 microM)
Measurement: EC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 311.34, ALogP 3.31, HBA 3, HBD 2, PSA 79.39, QED 0.71
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase XII assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
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 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 722.96, ALogP 2.15, HBA 7, HBD 6, PSA 152.71, QED 0.12
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (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), Mus musculus
UniProt: P47746
Assay: Negative allosteric modulation of CD-1 mouse CB1 receptor extracted from cerebellum membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 342.78, ALogP 3.04, HBA 5, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): CCNC(=O)c1cccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)c1
InChIKey: LYEZUAYZXYPICY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
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-arrestin1 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 10.56 nM (pChEMBL 7.980000019073486)
Descriptors: MW 577.64, ALogP 4.61, HBA 10, HBD 1, PSA 122.73, QED 0.29
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc(O)c2I)cc1
InChIKey: YHEBRAZTFGKCIL-DAFODLJHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 using arachidonic acid as substrate incubated for 10 mins by fluorescence based plate reader analysis
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
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 C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (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 = 34 nM (pChEMBL 7.46999979019165)
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 C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged recombinant ARK1C3 (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 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 359.41, ALogP 2.03, HBA 6, HBD 2, PSA 101.15, QED 0.48
Compound (SMILES): N#Cc1ccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)cc1
InChIKey: FBXJWAGBJXOQQB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 10 mins by spectrophotometry
Measurement: IC50 = 13490 nM (pChEMBL 4.869999885559082)
Descriptors: MW 469.98, ALogP 5.17, HBA 6, HBD 0, PSA 69.19, QED 0.39
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 M918T mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 504.6, ALogP 3.96, HBA 9, HBD 0, PSA 85.09, QED 0.34
Compound (SMILES): COc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: CYLUGHXZBJAEAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA XII assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
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 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: Inhibition of mouse TRPC4 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 450.46, ALogP 2.7, HBA 7, HBD 1, PSA 82.05, QED 0.63
Compound (SMILES): Cc1csc(NC(=O)c2cc(O[C@@H]3CCOC3)c3sccc3n2)n1
InChIKey: GJFLVTYJNBSDHW-SNVBAGLBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes assessed as reduction of acetaminophen metabolite formation using phenacetin as substrate incubated for 8 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 361.45, ALogP 3.48, HBA 7, HBD 1, PSA 73.34, QED 0.77
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: Mothers against decapentaplegic homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P84022
Assay: Inhibition of TGFbeta-stimulated SMAD3 phosphorylation in human A549 cells preincubated for 1 hrs followed by human TGF-beta1 addition and measured after 30 mins by Western blot analysis
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 411.49, ALogP 1.93, HBA 7, HBD 2, PSA 113.14, QED 0.6
Compound (SMILES): COC(=O)c1cc(NC(=O)Cc2ccc(C)cc2)cc(-c2nc3ccccc3[nH]2)c1
InChIKey: PKWNNIVTNSMWDU-UHFFFAOYSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4R 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
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 520.63, ALogP 2.65, HBA 10, HBD 5, PSA 139.71, QED 0.2
Compound (SMILES): CC[C@H](O)C(C[C@H](C)NC)(c1ccccc1)c1ccccc1
InChIKey: KYHAUJGXNUJCTC-LPHOPBHVSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: O15399
Assay: Antagonist activity at GluN1/GluN2D 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 = 25118.86 nM (pChEMBL 4.599999904632568)
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: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of D3 dopamine receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 478.32, ALogP 3.58, HBA 5, HBD 0, PSA 55.2, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc2sc(NCN3C(=O)CSC3=O)nc2c1
InChIKey: FNPMPZHLRIIPHE-RMKNXTFCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate and in presence of TMPD preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV visible spectrophotometric analysis
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 3.5 mins by LC-MS/MS analysis
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human Carbonic anhydrase XII catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 140.7 nM (pChEMBL 6.849999904632568)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 553.73, ALogP 1.46, HBA 10, HBD 4, PSA 138.85, QED 0.18
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc(S(N)(=O)=O)cc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: USHDMBORVPBQME-DHRITJCHSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 222.8 nM (pChEMBL 6.650000095367432)
Descriptors: MW 531.58, ALogP 0.39, HBA 12, HBD 2, PSA 203.33, QED 0.24
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccsc2)no1)c1ccccc1F
InChIKey: DDDVQRJWIYOYII-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.36, ALogP 3.34, HBA 5, HBD 1, PSA 72.2, QED 0.8
Compound (SMILES): NCCOCCOCCNc1ccccc1C(=O)N1CCC(N2CCC(Cc3ccc(S(=O)(=O)c4cccc(Cl)c4)cc3)CC2)CC1.O=C(O)C(F)(F)F
InChIKey: MSQRZTMIBDCJSR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-Scopolamine from human M4 receptor expressed in CHO cells assessed as inhibition constant measured for 120 mins by microplate beta scintillation counter
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 683.31, ALogP 5.14, HBA 8, HBD 2, PSA 114.2, QED 0.21
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(Nc4nn(C)c5ccccc45)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: WGUSFXWMQGYBMI-MRXNPFEDSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 bromodomain 2 (348 to 455 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 232.82 nM (pChEMBL 6.630000114440918)
Descriptors: MW 456.55, ALogP 4.43, HBA 8, HBD 2, PSA 91.21, QED 0.46
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)CCC(C)C(=O)N3)n1
InChIKey: SFEYFGFRMITMDJ-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 385.49, ALogP 3.22, HBA 5, HBD 2, PSA 91.92, QED 0.45
Compound (SMILES): O=C(c1cnc(N2CC[C@H](CO)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: SAMQRKHSLVWUCK-ZDUSSCGKSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of vanin-1 in human HT-29 cells preincubated for 30 mins followed by chemiluminescent probe addition and measured after 5 mins by chemiluminescence imaging assay
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 351.47, ALogP 1.6, HBA 6, HBD 1, PSA 65.9, QED 0.9
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(N)=O
InChIKey: FIYNVGNMDVLTLB-IAXKEJLGSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in human HEK293T cells assessed as inhibition of antigen cross presentation by measuring IL-6 production incubated for 17 to 19 hrs in presence of SIINFEKL peptide by ELISA analysis
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 466.54, ALogP 2.43, HBA 5, HBD 5, PSA 146.54, QED 0.17
Compound (SMILES): NC(=O)c1nn(-c2ccnc(N[C@H]3CCCN(C(=O)C4CC4)C3)n2)cc1/C=C/c1ccccc1
InChIKey: XWMXABITTGTRDD-IBDYFIJFSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using 33P-ATP as substrate incubated for 2 hrs by P81 filter-binding method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 457.54, ALogP 2.74, HBA 7, HBD 2, PSA 119.03, QED 0.56
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cc1Br
InChIKey: PIVUFHVOPXJANX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET G810R mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 107.1 nM (pChEMBL 6.96999979019165)
Descriptors: MW 582.51, ALogP 5.33, HBA 8, HBD 0, PSA 72.2, QED 0.27
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3ccnc(C(F)(F)F)c3)ncc2C2CCNCC2)CC1
InChIKey: LEFXTPJPZFTBEZ-KOMQPUFPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 436.48, ALogP 3.82, HBA 7, HBD 4, PSA 94.99, QED 0.57
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(Oc4cc(Cl)c(F)cn4)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: XBHWMWVUZMCDFX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insNPG mutant (unknown origin) by HTRF assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 498.85, ALogP 4.62, HBA 7, HBD 0, PSA 86.03, QED 0.37
Compound (SMILES): CC(Nc1nc(-c2cccnc2)cnc1N)c1ccccc1
InChIKey: NLGZGOLVNSVVME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by Z-LYTE Kinase assay
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 291.36, ALogP 3.29, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CNc1nc(Nc2ccc(N3CCOCC3)cc2C)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: HEQCFUVHCILWMI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human CD3-positive T cell assessed as induction of IL-2 secretion pretreated for 1 hr followed by incubation with anti-CD3/anti-CD28 and measured after 4 hrs by ELISA analysis
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 473.54, ALogP 2.45, HBA 10, HBD 3, PSA 136.11, QED 0.39
Compound (SMILES): CC1(C)C(=O)N(c2ccc(Oc3ccccc3)cc2)C(=S)N1Cc1ccc(S(N)(=O)=O)c(F)c1
InChIKey: XSQULRXVDIMIIO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.59, ALogP 4.18, HBA 5, HBD 1, PSA 92.94, QED 0.51
Compound (SMILES): CC(C)N1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C(=O)C4)cc2)CC1
InChIKey: IUOOIQUYYOKDDL-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H093
Assay: Inhibition of NUAK2 (unknown origin) using sakamototide peptide 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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 420.56, ALogP 3.58, HBA 6, HBD 1, PSA 64.6, QED 0.8
Compound (SMILES): COC[C@H](NC(=O)c1ccn(C(C)(C)C)n1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: WGKUGKXXVQWCDO-QKLQHJQFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 541.68, ALogP 3.15, HBA 10, HBD 2, PSA 123.5, QED 0.45
Compound (SMILES): COc1ccc(N2C(=O)C(C)(C)N(Cc3ccc(C)c(C)c3)C2=S)cc1
InChIKey: VHWYGGMKMOBWHH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.5, ALogP 4.22, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4ccc(F)cc4)O[C@H](CO)[C@@H]3O)nn2)cc1
InChIKey: SBCNFHOQKIASBO-RSFKBIFASA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to N-terminal human Galectin-9 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 617.64, ALogP 2.57, HBA 12, HBD 4, PSA 189.94, QED 0.16
Compound (SMILES): COc1ccc(N2C(=O)C(C)(C)N(Cc3ccc(Br)c(C)c3)C2=S)cc1
InChIKey: FFDFGPJODFTVSW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.37, ALogP 4.68, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): CC(C)c1cccc(OCc2ccc(Br)cc2)c(=O)c1
InChIKey: BDBZCSRLILZMKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA-VII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 333.23, ALogP 4.51, HBA 2, HBD 0, PSA 26.3, QED 0.82
Compound (SMILES): Cc1cc(-c2ccncc2)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1-c1cn[nH]c1
InChIKey: GYHSRDSBHMJDOY-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 and measured after 15 mins by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 458.53, ALogP 5.9, HBA 7, HBD 3, PSA 115.2, QED 0.29
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)=O)CC3)nc(N3CCCCCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: PHKQQZUOUUSBQB-UHFFFAOYSA-N
Target: Chromodomain Y-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N8U2
Assay: Antagonist activity at CDYL2 chromodomain (unknown origin) using UNC4848 as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 580.82, ALogP 5.5, HBA 8, HBD 0, PSA 74.27, QED 0.36
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c2cc1Nc1ncc(C)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCn1cc-2cn1
InChIKey: JKQJNAFELHJQFV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant C-terminal His-tagged/N-terminal GST-tagged human EGFR T790M/C797S/L858R mutant (668 to 1210 residues) extracted from baculovirus infected Sf9 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 685.81, ALogP 5.39, HBA 12, HBD 2, PSA 112.91, QED 0.27
Compound (SMILES): CC(C)CCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: LIQSOUZRHHHVJX-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His tagged human recombinant HDAC3 (1 to 428 end residues)/N-terminal GST-tagged human NcoR2 expressed in sf9 cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate preincubated with compound for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 529.69, ALogP 3.99, HBA 5, HBD 3, PSA 93.78, QED 0.23
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCCCCn4cc(CN(Cc5ccc(C(=O)NO)cc5)Cc5cccnc5)nn4)c3C2=O)C(=O)N1
InChIKey: UADUUTYLWCHWGO-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 693.76, ALogP 3.07, HBA 12, HBD 4, PSA 191.75, QED 0.06
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(NC(=O)C(O)CO)cccc3c(=O)[nH]2)cc1
InChIKey: QAJQCCUJEOCJCQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (1 to 583 residues) (unknown origin) incubated for 30 min in presence of NAD+ and DNA by enzymatic analysis
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 381.43, ALogP 2.18, HBA 5, HBD 4, PSA 115.31, QED 0.55
Compound (SMILES): CN(c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(-c4cnn(C)c4)cnc3N)cc2)cc1)C1CCN(CCO)CC1
InChIKey: XTDYWMDURJAGHJ-HEVIKAOCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) measured under co-incubated conditions
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 623.8, ALogP 4.49, HBA 9, HBD 3, PSA 121.77, QED 0.22
Compound (SMILES): O=C(O)c1ccc2nc(Cc3ccc(-c4ccc(F)c(OCc5ccc(Cl)c6ccoc56)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIKey: ZWQNIWWZDWNMQA-QFIPXVFZSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 616.02, ALogP 7.43, HBA 7, HBD 1, PSA 99.61, QED 0.18
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cncn3C)c2)cc1C(=O)OC
InChIKey: ITTYZZDTBOPNHG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA D842V mutant (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 442.48, ALogP 3.29, HBA 6, HBD 2, PSA 102.32, QED 0.36
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCN(Cc2cnccn2)CC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: AATYMAQNUAXETH-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 590.62, ALogP 4.72, HBA 11, HBD 2, PSA 149.08, QED 0.28
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](C(C)C)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2[C@@H](C)O)cc1
InChIKey: IGVNBXNMDSZURX-MJZINZTCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 723.07, ALogP 3.67, HBA 6, HBD 6, PSA 143.48, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\S/C(=C3\C(=O)Nc4ccc(F)cc43)C(=O)N2C2CC2)cc1
InChIKey: KOYNBCRNTNJJDG-WPVBHTSVSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human Carbonic anhydrase XII catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 458.5, ALogP 2.56, HBA 6, HBD 2, PSA 121.93, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)Nc2cnn(-c3ccc(S(N)(=O)=O)cc3)c2-c2ccc(OC)cc2)cc1
InChIKey: GASMAQYFJBZASJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 493.55, ALogP 3.85, HBA 7, HBD 3, PSA 137.57, QED 0.36
Compound (SMILES): CN1CCC(c2cnc(Nc3ccc(F)cc3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: KGEUXPBUKRRSJO-UAPYVXQJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 399.51, ALogP 3.88, HBA 6, HBD 3, PSA 73.31, QED 0.71
Compound (SMILES): C[C@@]12CCC(CCOS(=O)(=O)O)C[C@H]1CCc1ccccc12
InChIKey: PTSJSHWOVWLMKC-RJPUVWTNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P22723
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 324.44, ALogP 3.52, HBA 3, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCO)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2Cc2c[nH]cn2)cc1
InChIKey: UQOIGYNOLVKLRF-AQSWXANUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 731.05, ALogP 3.62, HBA 6, HBD 6, PSA 151.93, QED 0.12
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]2CCCNC(=N)N)cc1
InChIKey: TWYZSAIOUVVUQQ-IGMOWHQGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R 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 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 840.14, ALogP 2.14, HBA 8, HBD 9, PSA 223.06, QED 0.03
Compound (SMILES): CCOC(=O)C(C)(C)NC(=O)c1c(O)c2ccccc2n(OCc2cscn2)c1=O
InChIKey: KMHFKKKKSLOVNZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of His6-tagged recombinant human KDM4A (1 to 359 residues) using H3K9me3/2-OG as substrate by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.47, ALogP 1.86, HBA 9, HBD 2, PSA 119.75, QED 0.55
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc(OC)cc3)[nH]2)cc1
InChIKey: GHWXBWPKFFRDBI-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.47, ALogP 2.66, HBA 5, HBD 4, PSA 108.14, QED 0.32
Compound (SMILES): Cc1cccnc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)nc1
InChIKey: IANIKXYKEWAAKX-XWYKLZMASA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin) measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 528.66, ALogP 5.78, HBA 6, HBD 1, PSA 79.82, QED 0.3
Compound (SMILES): O=C(C1CC1)N1CCC2(CC1)CN(c1nc3cc(OCC4CC4)cc(F)c3c(=O)[nH]1)C2
InChIKey: ICYHYDYTVRSSGQ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of PARP3 (unknown origin)
Measurement: IC50 = 2024 nM (pChEMBL 5.690000057220459)
Descriptors: MW 426.49, ALogP 2.69, HBA 5, HBD 1, PSA 78.53, QED 0.8
Compound (SMILES): CC(c1oc(=O)c2ccccc2c1-c1ccc(S(=O)(=O)N2CCOCC2)cc1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: FMKWSOBNIXEDSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 625.67, ALogP 3.58, HBA 12, HBD 2, PSA 179.56, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: AMBKREJFNJKWJN-LPYMAVHISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Non-competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 401.45, ALogP 4.62, HBA 5, HBD 2, PSA 92.45, QED 0.17
Compound (SMILES): CC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CS(N)(=O)=O)c4)n3)cc21
InChIKey: SZZMGLSADKOJKF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in human MCF7 cells assessed as reduction in phosphorylation of PP1alpha at T320 residue incubated for 4 hrs by immunoblotting analysis
Measurement: IC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 437.53, ALogP 2.7, HBA 6, HBD 3, PSA 127.07, QED 0.56