lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(NC(=O)c1c(O)c2ccccc2n(OCc2ccccn2)c1=O)C(=O)O
InChIKey: CMXGTCKSVWEJBN-UHFFFAOYSA-N
Target: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of N-terminal His6-tagged recombinant human AspH (315 to 758 residues) extracted from Escherichia coli BL21 (DE3) cells using hFX-CP/2-OG as substrate by SPE-MS analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 397.39, ALogP 1.32, HBA 7, HBD 3, PSA 130.75, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nccn3c2n1
InChIKey: OWIQQWREJVNOKI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 647.57, ALogP 6.28, HBA 10, HBD 2, PSA 109.15, QED 0.18
Compound (SMILES): CC(C)c1cccc(OCc2ccccc2[N+](=O)[O-])c(=O)c1
InChIKey: BBJJKQRUPLAUHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA-VA incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 299.33, ALogP 3.66, HBA 4, HBD 0, PSA 69.44, QED 0.62
Compound (SMILES): O=C(Nc1cnn(-c2cccc(NCC3CC3)c2)c1)Nc1cccc2ccccc12
InChIKey: QZLQLKQCMOEFGM-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 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 397.48, ALogP 5.49, HBA 4, HBD 3, PSA 70.98, QED 0.4
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCOCCOCC(=O)N4CCC[C@H]4C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4cncn4CCCCCCCCc4ccccc4)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O)cc3OC)nc2N1C1CCCC1
InChIKey: VUNKZFOOGANYBU-ALQDNXONSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1 (unknown origin) using peptide-based substrate by Z'-LYTE kinase assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1543.77
Compound (SMILES): N#Cc1cccc(CN2CCc3[nH]c(=O)n(Cc4ccc(C(F)(F)F)cc4)c(=O)c3C2)c1
InChIKey: PJFFOWVGCUFENF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human D3 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 microplate counter
Measurement: Ki = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 440.43, ALogP 3.03, HBA 5, HBD 1, PSA 81.89, QED 0.68
Compound (SMILES): Cl.O=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CCNCC4)c3)c2)c1)Nc1cccc2ccccc12
InChIKey: RKYPTXIXVQPNRV-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 520.6, ALogP 5.04, HBA 7, HBD 4, PSA 117.9, QED 0.25
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-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 = 2021 nM (pChEMBL 5.690000057220459)
Descriptors: MW 619.64, ALogP 5.83, HBA 8, HBD 1, PSA 102.6, QED 0.24
Compound (SMILES): COc1nc(-c2c(N)ncc(-c3cnn(C)c3)c2F)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: MMMMCYHKQNTHRS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of recombinant human SIK3 assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 450.4, ALogP 2.83, HBA 7, HBD 1, PSA 99.16, QED 0.61
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnc(Cc2cccc3ccccc23)n1CCCc1c[nH]cn1
InChIKey: GKLUXOCGCGEXBO-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 457.56, ALogP 4.21, HBA 6, HBD 1, PSA 93.53, QED 0.38
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)c(O)c3)c2cc1OC.Cl
InChIKey: YEVSFTFLOXKPIC-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of TNF-alpha induced NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by TNF-alpha addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.76, ALogP 3.75, HBA 6, HBD 2, PSA 76.5, QED 0.76
Compound (SMILES): O=C(Cc1nnn[nH]1)NCc1ccccc1
InChIKey: LOGXEUXTKADPQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 217.23, ALogP 0.06, HBA 4, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): CCc1nc(C2CCC2)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)c2o1
InChIKey: KQTSSBYQEVVXID-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of N-terminal GST fused his tagged human BRD3 BD2 (307 to 419 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 76.86 nM (pChEMBL 7.110000133514404)
Descriptors: MW 569.68, ALogP 7.79, HBA 6, HBD 2, PSA 93.28, QED 0.21
Compound (SMILES): CCC(C(=O)Nc1cc(NC2COC2)ccc1C)n1cccc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: UTXXSGBNRJTWJC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 3CL protease assessed as dissociation constant by SPR analysis
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 505.62, ALogP 5.52, HBA 7, HBD 2, PSA 81.07, QED 0.29
Compound (SMILES): C#CCOc1c(CN2CCCCC2)cc(-c2cc(=O)c3ccccc3o2)cc1OC
InChIKey: CZGPGJGGQHEQFM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant MAO-B (unknown origin) preincubated for 30 mins followed substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 19640 nM (pChEMBL 4.710000038146973)
Descriptors: MW 403.48, ALogP 4.47, HBA 5, HBD 0, PSA 51.91, QED 0.57
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)NCC3CCCO3)c2)c1)Nc1cccc2ccccc12
InChIKey: ROXHEJMLZLSKLT-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 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 455.52, ALogP 4.58, HBA 5, HBD 3, PSA 97.28, QED 0.4
Compound (SMILES): Cc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cn1
InChIKey: ZRUUOJLAESSGSM-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 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 488.6, ALogP 4.26, HBA 8, HBD 0, PSA 75.86, QED 0.37
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 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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 407.45, ALogP 3.81, HBA 6, HBD 1, PSA 77.85, QED 0.54
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(N)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: BCJQKHSFJICNSX-NPBSHTHCSA-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 498.62, ALogP 4.16, HBA 6, HBD 1, PSA 74.02, QED 0.37
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 SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of recombinant human SIK3 assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 432.41, ALogP 2.7, HBA 7, HBD 1, PSA 99.16, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: SGLDSCCAIPBGDB-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.88, ALogP 4.61, HBA 5, HBD 2, PSA 118.41, QED 0.42
Compound (SMILES): CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)N(Cc1ccc2c(c1)[C@@]1(C)C[C@@](C)(N2)[C@H](O)CO1)Cc1nnn(C)n1
InChIKey: ZSFCSVBUTUAFEQ-YWKICRBNSA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Inhibition of CypD mediated opening to mitochondrial transition pore in human HepG2 cells by FLIPR analysis
Measurement: EC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 620.78, ALogP 3.19, HBA 10, HBD 3, PSA 137.74, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\S/C(=C3\C(=O)Nc4c(F)cccc43)C(=O)N2C2CC2)cc1
InChIKey: PIDWFNMATOMHLU-RJVDGOOFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human Carbonic anhydrase IX catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 458.5, ALogP 2.56, HBA 6, HBD 2, PSA 121.93, QED 0.68
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1CCCCCn1cc(CCCCC(=O)NCC(c2ccccc2)c2c(-c3ccccc3)[nH]c3ccccc23)nn1
InChIKey: TUFHFNQQSCIPKU-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 CP55940 ligand by HitHunter assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 858.93, ALogP 9.64, HBA 7, HBD 3, PSA 126.7, QED 0.06
Compound (SMILES): CCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: CEUILOOLSJTSTF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ZMAL(Z-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 487.6, ALogP 2.97, HBA 5, HBD 3, PSA 93.78, QED 0.36
Compound (SMILES): N#Cc1c(-c2cccs2)nc(SCc2cccc(Cl)c2)[nH]c1=O
InChIKey: GSVNMIDBHNQQHA-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8A (480 to 820 residues)(unknown origin)
Measurement: IC50 = 7576 nM (pChEMBL 5.119999885559082)
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 T790M/C797S/L858R 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 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 656.61, ALogP 5.82, HBA 9, HBD 2, PSA 85.86, QED 0.29
Compound (SMILES): O=C(NC1CC(c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: DKUREEWHAQZNFI-TZKIBNSLSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR/RAMP1 expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 534.54, ALogP 3.75, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): CCc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: ACKCQHJNVGJWFC-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 425.47, ALogP 4.21, HBA 5, HBD 2, PSA 118.41, QED 0.43
Compound (SMILES): CN(CCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)c1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3
InChIKey: PJPASQWPOFLGOR-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to F353A/F531A mutant (unknown origin) assessed as dissociation constant incubated for 15 mins by MST analysis
Measurement: Kd = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 878.15, ALogP 9.53, HBA 3, HBD 0, PSA 35.79, QED 0.06
Compound (SMILES): O=c1c(NCCc2cccc(Cl)c2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: SMNYRHJGQPPNBC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 extracted from HEK293 cell membrane assessed as increase in forskolin-induced cAMP production preincubated for 15 mins followed by forskolin/CP55940 addition by BRET CAMYEL cAMP assay
Measurement: IC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 361.23, ALogP 3.99, HBA 4, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): N#Cc1cccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)c(Cl)c2)c1
InChIKey: RJLOQAAMVAKYPN-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 99300 nM (pChEMBL 4)
Descriptors: MW 446.32, ALogP 4.92, HBA 4, HBD 2, PSA 99.06, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)c2cc(C#N)cs2)c1
InChIKey: GVPKJKJHQRQCLK-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.38, ALogP 2.24, HBA 5, HBD 2, PSA 99.06, QED 0.9
Compound (SMILES): CCn1nc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)cc1C
InChIKey: RNCRRFDHODBLRY-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Binding affinity to human DHX9 assessed as dissociation constant measured for 360 sec by SPR analysis
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 322.39, ALogP 1.84, HBA 5, HBD 2, PSA 93.09, QED 0.88
Compound (SMILES): Cc1oc(CN(C)C(=O)C2=Cc3ccc(C(C)(C)C)cc3OC2)cc1C(=O)O
InChIKey: BRDVISXCUYQNJY-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 383.44, ALogP 4.02, HBA 4, HBD 1, PSA 79.98, QED 0.86
Compound (SMILES): COc1ccc(CNC(=O)Cc2nnn[nH]2)cc1
InChIKey: AJUCDCOYCQYURJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 247.26, ALogP 0.07, HBA 5, HBD 2, PSA 92.79, QED 0.78
Compound (SMILES): CCC[C@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@@H]4COC[C@H]4O)ccc3OC)c12
InChIKey: ZHCMXOFGOLWOIZ-KJXAQDMKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) using BFC substrate incubated for 30 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 520.63, ALogP 2.65, HBA 10, HBD 5, PSA 139.71, QED 0.2
Compound (SMILES): CCCCCCNC(=O)Cc1nnn[nH]1
InChIKey: ZZQCXWIHUUHCNR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 211.27, ALogP 0.44, HBA 4, HBD 2, PSA 83.56, QED 0.64
Compound (SMILES): CC(C)[C@H]1CN=C2C=C3N(CCN4CCOCC4)[C@@H](Cc4ccc(O)cc4)CN3[C@@H](Cc3ccc(O)cc3)CN21
InChIKey: GQDKZFUQFANLCS-FEVNIDIWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from rat cortical membrane DOR assessed as inhibition constant incubated for 2.5 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 545.73, ALogP 3.16, HBA 8, HBD 2, PSA 75.01, QED 0.53
Compound (SMILES): COCc1ncc2c(-c3nc4cc(F)c(OCCOC(=O)Nc5cc(F)cc(C#N)c5)cc4s3)cc(C)cc2n1
InChIKey: SYFWOAOHPRIRTJ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at human PAR4 expressed in HEK293/Galpha15 cells assessed as inhibition of AYPGKF-NH2-induced calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 561.57, ALogP 6.14, HBA 9, HBD 1, PSA 119.25, QED 0.22
Compound (SMILES): COc1c(Cl)cccc1Nc1c(-c2ccncn2)[nH]c2c1C(=O)NC[C@@H]2C[C@@H]1COCCO1
InChIKey: XWEUJDXELZOKRW-UONOGXRCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 469.93, ALogP 3.51, HBA 7, HBD 3, PSA 110.39, QED 0.51
Compound (SMILES): O=c1nc2n(c3cccc(Br)c13)-c1ccc(C3CCNCC3)cc1C21CCCCC1
InChIKey: XOQWRBWSBRLBOR-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 464.41, ALogP 5.18, HBA 4, HBD 1, PSA 46.92, QED 0.54
Compound (SMILES): COc1cccc(NC(=O)c2nn(CC(=O)Nc3ccccc3OC)c3ccccc23)c1
InChIKey: RJTWJUVAOSCIAG-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 in human NCI-H69AR 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 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 430.46, ALogP 3.94, HBA 6, HBD 2, PSA 94.48, QED 0.46
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(F)c3)ncc2C2CCNCC2)CC1
InChIKey: IFWPNDAZDVUBDH-SAABIXHNSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 385.49, ALogP 3.54, HBA 6, HBD 4, PSA 82.1, QED 0.63
Compound (SMILES): O[C@H]1CC[C@@H](c2ccc3c(c2)CCC3)CC1
InChIKey: QBABPWSFNQANEW-JNSHFYNHSA-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 216.32, ALogP 3.19, HBA 1, HBD 1, PSA 20.23, QED 0.76
Compound (SMILES): COc1ccc(CC(=O)N2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cn1
InChIKey: GOCHKYLDCUYFSW-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 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 532.61, ALogP 3.53, HBA 9, HBD 0, PSA 102.16, QED 0.33
Compound (SMILES): CSCC#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIKey: VRSBVOMZFKGBGC-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP4K2C (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 294.38, ALogP 2.92, HBA 4, HBD 2, PSA 67.59, QED 0.71
Compound (SMILES): CC(C)(c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(C(F)(F)F)cnc3N)cc2)cc1)N1CCN(CCO)CC1
InChIKey: JQZTTZCSMAAZOP-KYJUHHDHSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of N-terminal GST-tagged recombinant human TYRO3 (455 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 625.74, ALogP 5.06, HBA 7, HBD 3, PSA 103.95, QED 0.29
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1cccc(Br)c1
InChIKey: JCOKKDHJGAGVML-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 450.33, ALogP 3.77, HBA 5, HBD 0, PSA 55.2, QED 0.61
Compound (SMILES): Cc1ccc(N/N=C(\C(=O)O)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: BPOKMWDYEYURFB-JAHAZDFLSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human CES2 using 4-nitrophenylacetate as substrate assessed as release of 4-nitrophenol by spectrophotometric analysis
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 424.22, ALogP 3.88, HBA 4, HBD 2, PSA 78.76, QED 0.3
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cn1
InChIKey: XDWABLGMKLWZGH-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 504.6, ALogP 3.96, HBA 9, HBD 0, PSA 85.09, QED 0.34
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)C1=CCCOC1
InChIKey: GARVVIMHZFYBOI-SNNLMFDCSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 528.58, ALogP 5.04, HBA 4, HBD 4, PSA 112.32, QED 0.34
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1nccc(n1)-c1cn(c3ccccc13)CCCCC(=O)N2
InChIKey: NSZCWYLGAKODJE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR 19del/T790M/C797S mutant (668 to end residues) extracted from Sf9 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 130.4 nM (pChEMBL 6.880000114440918)
Descriptors: MW 513.65, ALogP 4.97, HBA 8, HBD 2, PSA 87.55, QED 0.39
Compound (SMILES): Cc1cccc(CCNc2c(Nc3ccc(Cl)cc3)c(=O)c2=O)c1
InChIKey: DKBURLDKHVCHIX-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 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 340.81, ALogP 3.64, HBA 4, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NC(=O)c6cnn(C)c6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: IBIMSKHQTPWFDV-DGYRSLSWSA-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 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 606.72, ALogP 4.56, HBA 8, HBD 1, PSA 94.92, QED 0.3
Compound (SMILES): Cc1ccc(-c2csc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)cc3)n2)c(C)c1
InChIKey: FAMGHFZPTVZIJX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 566.15, ALogP 6.79, HBA 5, HBD 1, PSA 79.37, QED 0.28
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(F)(F)F)cc2s1
InChIKey: ZAVNTTMYVOAAMJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA IV assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 298.27, ALogP 1.84, HBA 5, HBD 1, PSA 82.28, QED 0.92
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 M918T mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 528.62, ALogP 4.44, HBA 9, HBD 0, PSA 95.99, QED 0.32
Compound (SMILES): CC(C)Cc1nc2c(NC(=O)C(O)CO)cccc2c(=O)[nH]1
InChIKey: DBVLHTXRIZDBLF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (1 to 1014 residues) (unknown origin) incubated for 30 min in presence of NAD+ and DNA by enzymatic analysis
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 305.33, ALogP 0.41, HBA 5, HBD 4, PSA 115.31, QED 0.64
Compound (SMILES): CC(C)N1C(=O)C(NC(=S)SCC(=O)N2CCN(c3ccccn3)CC2)N=C(c2ccccc2)c2ccccc21
InChIKey: SXMMTHBOJDWDGR-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by ITC analysis
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 572.76, ALogP 3.96, HBA 7, HBD 1, PSA 81.14, QED 0.45
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2CCO)cc1
InChIKey: BHEYGEFDTNPBCS-IRJOAOCJSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 758.99, ALogP 2.73, HBA 7, HBD 6, PSA 161.16, QED 0.1
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3cccc(Br)c3)cs2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: DDLJCODXSDFJEJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 616.99, ALogP 6.93, HBA 5, HBD 1, PSA 79.37, QED 0.25
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(Br)cc2)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: MZGDUGISZJLNPJ-KBKYJPHKSA-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 CO2-hydrase assay
Measurement: Ki = 8149 nM (pChEMBL 5.090000152587891)
Descriptors: MW 556.87, ALogP 4.95, HBA 5, HBD 2, PSA 101.62, QED 0.24
Compound (SMILES): CC(C)(NC(=O)c1c(O)c2ccccc2n(OCc2cscn2)c1=O)C(=O)O
InChIKey: ZSGOHVBQHOCPMG-UHFFFAOYSA-N
Target: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of N-terminal His6-tagged recombinant human AspH (315 to 758 residues) extracted from Escherichia coli BL21 (DE3) cells using hFX-CP/2-OG as substrate by SPE-MS analysis
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 403.42, ALogP 1.39, HBA 8, HBD 3, PSA 130.75, QED 0.57
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OC3CCC(N4CCC(c5ccc6c(c5)C(C)(C)c5nc(=O)c7c(Cl)cccc7n5-6)CC4)CC3)no2)C(C)C)cc1
InChIKey: REWQNZSDAWZOAS-XUOPMQFJSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 958.63, ALogP 9.25, HBA 12, HBD 2, PSA 155.92, QED 0.13
Compound (SMILES): CN(C)C(=S)c1cc2cnc(N[C@H]3CC[C@H](N)CC3)nc2n1C1CCCC1
InChIKey: UEDHVJCIRSVTTB-SHTZXODSSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) using FAM-P8 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 1515 nM (pChEMBL 5.820000171661377)
Descriptors: MW 386.57, ALogP 3.47, HBA 6, HBD 2, PSA 72, QED 0.78
Compound (SMILES): O=C(Nc1cnn(-c2cccc(NS(=O)(=O)C3CC3)c2)c1)Nc1cccc2ccccc12
InChIKey: MAHWWWMMFKPYKA-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 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 447.52, ALogP 4.57, HBA 5, HBD 3, PSA 105.12, QED 0.4
Compound (SMILES): Cn1ncc2ccc(Cc3cccc(OC4CCN(Cc5nc6ccc(C(=O)O)nc6n5C[C@@H]5CCO5)CC4)n3)c(F)c21
InChIKey: DHYBUQBYICQURQ-QHCPKHFHSA-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 585.64, ALogP 3.97, HBA 10, HBD 1, PSA 120.42, QED 0.27
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 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion 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): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(C(F)(F)F)c3)ncc2C2CCN(c3cncs3)CC2)CC1
InChIKey: VXSHJNXMBJNVNR-KESTWPANSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 518.61, ALogP 5.79, HBA 8, HBD 3, PSA 86.2, QED 0.38
Compound (SMILES): O=C(CCCCCCOc1ccc2nc(-c3ccccc3)ccc2c1)NO
InChIKey: GPWHEDNNQLNLGG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) by fluorometric assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 364.45, ALogP 4.74, HBA 4, HBD 2, PSA 71.45, QED 0.33
Compound (SMILES): CCc1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)on1
InChIKey: OHAZRQGCWWXQDW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed substrate addition and measured after 1 hr by Synergy MX microplate reader analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 533.59, ALogP 5.39, HBA 9, HBD 4, PSA 156.43, QED 0.1
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)[C@@H](O)c1ccco1
InChIKey: XSBCFLGDNDHVIP-ZQAWARHGSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 542.57, ALogP 5.02, HBA 5, HBD 5, PSA 136.46, QED 0.21
Compound (SMILES): CC(C)Oc1ccn2c(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)cnc2c1
InChIKey: FUFJXODRNRQIRI-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 355.42, ALogP 2.91, HBA 6, HBD 2, PSA 63.48, QED 0.74
Compound (SMILES): C[C@H]1CN(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(C(C)(C)C)c4)n3)n2)CCO1
InChIKey: JYIGROMUIIMBNA-INIZCTEOSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 482.61, ALogP 3.36, HBA 8, HBD 2, PSA 101.38, QED 0.56
Compound (SMILES): COC[C@@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: JBLQNFBXKOAIHG-JTDSTZFVSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 562.67, ALogP 1.81, HBA 11, HBD 2, PSA 144.75, QED 0.4
Compound (SMILES): CN(C(=O)N[C@@H]1COCC1(F)F)[C@H]1CCCOc2cnccc21
InChIKey: QGNONZIYXCSRLT-WCQYABFASA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6PDS3
Assay: Inhibition of mouse SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 327.33, ALogP 1.97, HBA 4, HBD 1, PSA 63.69, QED 0.9
Compound (SMILES): COc1nn(C)cc1Nc1ncc2scc(-c3cccc(NC(C)=O)c3)c2n1
InChIKey: KLBZXZHJVMUJOK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-tagged human recombinant JAK3 (781 to end residues) extracted from baculovirus infected in Sf9 cells using Poly(4:1 Glu, Tyr) as substrate preincubated for 15 min followed by substrate addition and measured after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 394.46, ALogP 3.8, HBA 8, HBD 2, PSA 93.96, QED 0.53
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 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 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 789.02, ALogP 2.09, HBA 8, HBD 7, PSA 181.39, QED 0.07
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1cccc(Cl)c1
InChIKey: LLXHFAIHLXBXRE-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 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 405.88, ALogP 3.66, HBA 5, HBD 0, PSA 55.2, QED 0.67
Compound (SMILES): COc1cc(N2CCOCC2)c2cc1Nc1ncc(C)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCn1cc-2cn1
InChIKey: HGSJQOUQNLIDFP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR 19del/T790M/C797S mutant (668 to end residues) extracted from Sf9 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 589.64, ALogP 5.01, HBA 11, HBD 2, PSA 115.66, QED 0.32
Compound (SMILES): Cn1cc(Nc2ncc(C3CN(c4nc5ccc(OCC(C)(C)O)cc5o4)C3)nc2C(N)=O)cn1
InChIKey: RVQUYXMISPBXLS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal his-tagged recombinant human Axl (473 to end residues) extracted from baculovirus infected Sf9 cells preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 478.51, ALogP 1.95, HBA 11, HBD 3, PSA 157.45, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)Nc2cnn(-c3ccc(S(N)(=O)=O)cc3)c2-c2ccccc2)cc1
InChIKey: QLOAPWNDBQNOBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 463.52, ALogP 3.84, HBA 6, HBD 3, PSA 128.34, QED 0.4
Compound (SMILES): CC(=O)c1cc(S(=O)(=O)NC(=O)c2cc(C(=O)O)ccn2)c2ccccc2c1O
InChIKey: PTCDLHKDFKRKDE-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells using m6A ssDNA as substrate measured immediately by fluorescence polarization assay
Measurement: IC50 = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 414.4, ALogP 1.96, HBA 7, HBD 3, PSA 150.73, QED 0.54
Compound (SMILES): CC(C)C[C@H]1CN=C2C=C3N(CCN4CCOCC4)[C@@H](Cc4ccc(O)cc4)CN3[C@@H](Cc3ccc(O)cc3)CN21
InChIKey: MQVJOODYCHCBKR-AWCRTANDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from rat cortical membrane DOR assessed as inhibition constant incubated for 2.5 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 559.76, ALogP 3.55, HBA 8, HBD 2, PSA 75.01, QED 0.49
Compound (SMILES): CNC(=O)C1CN(C(=O)c2onc3ccccc23)CC12CCN(C(=O)c1noc3ccccc13)CC2
InChIKey: ARWDQXDFSDCWFF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 487.52, ALogP 2.71, HBA 7, HBD 1, PSA 121.78, QED 0.47
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(NC(=O)COCCOCCNc3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc1
InChIKey: XZXVXFMVRHAVKZ-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 insect cells using Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 731.74, ALogP 1.5, HBA 11, HBD 6, PSA 213.37, QED 0.07
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human TRPC3 expressed in HEK293 cells assessed as reduction in OAG stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal His6-tagged human KIT T670I mutant (551 to 934 residues) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
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): O=C1CCc2ccccc2N1CCCN1CCN(c2ccccc2-c2ccccc2)CC1
InChIKey: FQLLNWUUMBPODU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 425.58, ALogP 4.85, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC2CCOCC2)c1
InChIKey: DEDSZNRRBMJVFZ-BTYSJIOQSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alphaVbeta3 (unknown origin)
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 511.64, ALogP 4.6, HBA 6, HBD 2, PSA 83.92, QED 0.48
Compound (SMILES): Fc1ccc2c(Cc3nnc(Sc4ccc(Cl)c(Cl)c4)n3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: FWFBXBFMEMPSSC-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 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 501.42, ALogP 6.3, HBA 5, HBD 2, PSA 75.18, QED 0.26
Compound (SMILES): COc1nn(C)cc1Nc1ncc2scc(-c3cccc(N)c3)c2n1
InChIKey: RWGKWWDGUOYTOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-tagged human recombinant JAK3 (781 to end residues) extracted from baculovirus infected in Sf9 cells using Poly(4:1 Glu, Tyr) as substrate preincubated for 15 min followed by substrate addition and measured after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 352.42, ALogP 3.43, HBA 8, HBD 2, PSA 90.88, QED 0.55
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@H]4CCOC4)ccc3OC)c12
InChIKey: VXEJIMFZIVVCFP-SFTDATJTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) using BFC substrate incubated for 30 mins
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 504.64, ALogP 3.68, HBA 9, HBD 4, PSA 119.48, QED 0.24
Compound (SMILES): CCOc1ccc2c(c1)C=C(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)CO2
InChIKey: YGLDWIKNZPNJIS-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 371.39, ALogP 3.12, HBA 5, HBD 1, PSA 89.21, QED 0.84
Compound (SMILES): Cn1cc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)Nc3cc(C(C)(C)C)no3)cc2)cn1
InChIKey: VIQAAPJVSOWKQK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of FLT4 (unknown origin)
Measurement: IC50 = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 454.53, ALogP 4.89, HBA 7, HBD 1, PSA 90.77, QED 0.41
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(C(C)(C)C)c4)n3)n2)CCO1
InChIKey: JYIGROMUIIMBNA-MRXNPFEDSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 482.61, ALogP 3.36, HBA 8, HBD 2, PSA 101.38, QED 0.56
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4cccc(OCc5ccc(Cl)cc5)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: NGEJRPQABOKMJC-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 569.08, ALogP 5.26, HBA 9, HBD 1, PSA 98.94, QED 0.28