lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): S=C(N/N=C/c1cccs1)Nc1c2ccccc2nc2ccccc12
InChIKey: XORYBWVMAKAOCH-UDWIEESQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 362.48, ALogP 4.77, HBA 4, HBD 2, PSA 49.31, QED 0.24
Compound (SMILES): NC(=O)CN(Cc1ccc(CO)cc1)C(=O)CNC(=O)CN[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: CYXFRNSMCAJWMA-NRFANRHFSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 802.4, ALogP 2.01, HBA 8, HBD 6, PSA 174.45, QED 0.13
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)c(F)c2)CC1
InChIKey: QKRGPWIHPOKZOP-RQNOJGIXSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 650.64, ALogP 7.24, HBA 7, HBD 2, PSA 69.45, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc2)c(Cl)c1
InChIKey: GSFVFDFUVBEVTM-MRXNPFEDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 551.02, ALogP 3.92, HBA 6, HBD 4, PSA 133.99, QED 0.34
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3ccc(F)c(Oc4cccc(F)n4)c3)n(-c3ccncn3)c2C1
InChIKey: HJYOEUOFKSMGGW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 446.42, ALogP 3.82, HBA 7, HBD 0, PSA 86.03, QED 0.34
Compound (SMILES): Oc1cccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)c1
InChIKey: UCJZYWHWTZGEJM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 460.97, ALogP 5, HBA 6, HBD 1, PSA 65.63, QED 0.44
Compound (SMILES): Cl.O=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CCNCC4)c3)c2)c1)NC1CCCC1
InChIKey: ZPIHQQSBGNQPQQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 26590 nM (pChEMBL 4.579999923706055)
Descriptors: MW 462.56, ALogP 3.31, HBA 7, HBD 4, PSA 117.9, QED 0.45
Compound (SMILES): CCc1cc(C#N)ncc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: PKWGDLAGIYEUQZ-UONOGXRCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 (808 to 1132 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 393.43, ALogP 2.86, HBA 7, HBD 1, PSA 99.73, QED 0.72
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2cn(Cc3ccc(Br)cc3F)c3ccccc23)C1=O
InChIKey: FGEMJJKCMRROHQ-WSVATBPTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of polyhis-tagged recombinant human PTP1B (1 to 303 residues) extracted from Escherichia coli BL21 (DE3) pLysS using p-nitro-phenyl phosphate as substrate assessed as substrate hydrolysis by measuring p-nitrophenolate release by absorbance based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 489.32, ALogP 4.71, HBA 5, HBD 1, PSA 79.61, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NCC4(F)CCC4)cc3)c(C(N)=O)c3cnccn23)cc1
InChIKey: ZWAOMFXIDYGJLN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 511.56, ALogP 4.51, HBA 5, HBD 3, PSA 118.59, QED 0.3
Compound (SMILES): COc1cc(-c2cc(-c3cnn(CCO)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: NYKJZBGXAAHGPY-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 = 10 nM (pChEMBL 8)
Descriptors: MW 461.44, ALogP 2.76, HBA 7, HBD 2, PSA 106.5, QED 0.58
Compound (SMILES): COCCNC(=O)C(C1CC2(C1)CC21CCC1)N(C(=O)c1cn(C)cn1)C1CCCN(c2cccc(C)c2)C1
InChIKey: YRHFNZHEJUFLGR-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Antagonist activity at human MC5 receptor expressed in HEK293 cells assessed as inhibition of ACTH-induced cAMP accumulation measured after 70 mins incubation by fluorescence analysis
Measurement: EC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 533.72, ALogP 3.94, HBA 6, HBD 1, PSA 79.7, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: JPETWSVDCFOFDQ-OPEKNORGSA-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 = 7474 nM (pChEMBL 5.130000114440918)
Descriptors: MW 522.97, ALogP 4.09, HBA 7, HBD 2, PSA 144.76, QED 0.2
Compound (SMILES): Cc1cc(C(=O)Nc2cnn(C3CCNCC3)c2)cc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)c1.Cl
InChIKey: CBDCATNQMPYBML-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 534.62, ALogP 5.35, HBA 7, HBD 4, PSA 117.9, QED 0.23
Compound (SMILES): C[C@@H](O)[C@H]1CN(CCN(CCN2C[C@H](CCO)N(CCCC3CCCCC3)C2=N)CCN2C(=N)NC[C@@H]2CCO)C(=N)N1CCc1ccc(F)cc1
InChIKey: YXSGODPRGHCJAX-OGICNVKRSA-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 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 729, ALogP 2.23, HBA 7, HBD 7, PSA 163.71, QED 0.1
Compound (SMILES): Cc1ccc2c(c1)/C(=C1/S/C(=N\c3ccc(S(N)(=O)=O)cc3)N(C3CC3)C1=O)C(=O)N2
InChIKey: RJUMROMRLFSECM-JYOMAFKJSA-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 = 551.5 nM (pChEMBL 6.260000228881836)
Descriptors: MW 454.53, ALogP 2.73, HBA 6, HBD 2, PSA 121.93, QED 0.69
Compound (SMILES): CCc1cc2ncc(CN3CC=C(c4ccc(C#N)cn4)CC3)cc2[nH]c1=O
InChIKey: FPYXIGIJSIVTLH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in wild type human A549 cells preincubated with compound for 1 hr followed by H2O2 addition and measured after 5 mins by PARylation inhibition assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 371.44, ALogP 3.04, HBA 5, HBD 1, PSA 85.67, QED 0.76
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1-c1cccc(CN2CCN(C)CC2)c1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: JSUNXOYZTNBLOP-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta 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 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 588.67, ALogP 4.31, HBA 11, HBD 2, PSA 139.43, QED 0.29
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCC(O)CC5)s4)cc3OC)nc2N1C1CCCC1
InChIKey: VRYLPWMUSYAJDF-JOCHJYFZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome using sulfamethoxazole as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 578.74, ALogP 4.21, HBA 11, HBD 2, PSA 119.84, QED 0.4
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3ccccn3)cs2)c1
InChIKey: OMLBTVVHCSHNRO-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 1.18, HBA 8, HBD 2, PSA 123.05, QED 0.63
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1cc(F)c(CO)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCCC4)[nH]3)oc12
InChIKey: CRZJBGHMHHCRAQ-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 = 17.92 nM (pChEMBL 7.75)
Descriptors: MW 545.59, ALogP 7.03, HBA 6, HBD 2, PSA 93.28, QED 0.24
Compound (SMILES): N[C@H](CNC(=O)c1cc2c(Cl)ccc(Cl)c2[nH]1)C(=O)O
InChIKey: QUGRMDMKVCQLLE-MRVPVSSYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14957
Assay: Agonist activity at GluN1/GluN2C (unknown origin) expressed in xenopus laevis oocytes by two-electrode voltage-clamp method
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 316.14, ALogP 1.62, HBA 3, HBD 4, PSA 108.21, QED 0.69
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1ncc(C)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCCCC2
InChIKey: XKQXOCMFPFXECP-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 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 580.71, ALogP 6.02, HBA 9, HBD 2, PSA 91.85, QED 0.34
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ncc2c1[C@](O)(c1cnc(C(F)(F)F)c(Cl)c1)C(F)(F)F
InChIKey: HMYSRDGGEYJQDT-OAHLLOKOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 467.76, ALogP 3.33, HBA 7, HBD 1, PSA 85.83, QED 0.6
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CC5CCC4C5)[nH]3)oc12
InChIKey: JAMSKYYZZOQDQM-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 = 22.36 nM (pChEMBL 7.650000095367432)
Descriptors: MW 581.69, ALogP 7.87, HBA 6, HBD 2, PSA 93.28, QED 0.21
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(N3CCCC3=O)cc2)n1
InChIKey: HXWDZUASCXNLID-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 371.46, ALogP 2.82, HBA 5, HBD 1, PSA 83.13, QED 0.46
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cccn1CC
InChIKey: CYESXOYMHZUAMX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.48, ALogP 3.06, HBA 5, HBD 2, PSA 72.08, QED 0.69
Compound (SMILES): O=c1c(NCCc2ccc(Cl)cc2Cl)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: JKENUWYYQOEEJA-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 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 395.67, ALogP 4.64, HBA 4, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): CC[C@@](O)(c1cnc(C(F)(F)F)c(Cl)c1)c1c2cnn(C3CC3)c(=O)c2nn1C
InChIKey: WZIQWAAQDHQYHG-QGZVFWFLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibition of C-terminal His6-tagged mouse DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 427.81, ALogP 3.18, HBA 7, HBD 1, PSA 85.83, QED 0.69
Compound (SMILES): CCN(CC)CCOc1cc2c(Nc3cc(OC)c(Cl)cc3Cl)ncnc2cc1OC
InChIKey: VBQOSCUKFXLXTK-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 465.38, ALogP 5.42, HBA 7, HBD 1, PSA 68.74, QED 0.43
Compound (SMILES): CC(F)CN(CCCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: CQWHERMCSQBLSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 463.49, ALogP 3.02, HBA 6, HBD 0, PSA 117.9, QED 0.23
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3cccc(NC(=O)c4ccccc4CN4Cc5ccccc5C4=O)c3)ccn2)c1
InChIKey: UUGZSDNEBRMKAO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Time-dependent irreversible inhibition of GST-tagged EGFR L858R/T790M mutant cytoplasmic domain (669 to 1210 residues) (unknown origin) assessed as apparent inactivation constant (Ki) incubated for 240 mins in presence of ATP by fluorescence based analysis
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 721.84, ALogP 8.15, HBA 8, HBD 4, PSA 141.34, QED 0.07
Compound (SMILES): CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1
InChIKey: LSUIVCYGEPLQJQ-RBGFHWGBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3AR extracted from human HeLa cell membrane assessed as inhibition constant incubated for 180 mins by beta scintillation counter analysis
Measurement: Ki = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 409.51, ALogP 2.59, HBA 8, HBD 3, PSA 110.08, QED 0.45
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1ncc(F)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCCC(=O)N2
InChIKey: GFSSNWKIMMHRSL-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 599.65, ALogP 4.86, HBA 10, HBD 3, PSA 120.95, QED 0.34
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5ccc(Cl)c(Cl)c5)ncc34)cc2)CC1
InChIKey: IIUIVYVNTLVNQJ-RQNOJGIXSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 565.55, ALogP 6.37, HBA 7, HBD 2, PSA 69.45, QED 0.28
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)n(C(=S)Nc2c(F)cccc2F)n1
InChIKey: UPNMPXFYMWBVBA-UHFFFAOYSA-N
Target: Serine/threonine protein kinase YCK2 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: A0A1D8PKB4
Assay: Inhibition of recombinant Yck2 in Candida albicans incubated for 30 mins in presence of ATP by ADP-GLO reagent based multimode microplate reader analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 425.45, ALogP 1.77, HBA 8, HBD 4, PSA 140.95, QED 0.46
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cc1Cl
InChIKey: HCGYCNIPLCJESJ-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 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 538.06, ALogP 5.22, HBA 8, HBD 0, PSA 72.2, QED 0.29
Compound (SMILES): CN(c1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)c1)S(C)(=O)=O
InChIKey: UDGNHBROPBDRBF-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 = 88900 nM (pChEMBL 4.050000190734863)
Descriptors: MW 459.55, ALogP 3.14, HBA 5, HBD 2, PSA 112.65, QED 0.56
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(OC(F)F)n3)cs2)c1
InChIKey: AJBVLGQRLSDFQC-UHFFFAOYSA-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 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 471.47, ALogP 1.78, HBA 9, HBD 2, PSA 132.28, QED 0.51
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]2CCO)cc1
InChIKey: RGYUTSKAIHEQSD-QXUSSCGESA-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 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 785.06, ALogP 2.26, HBA 8, HBD 7, PSA 181.39, QED 0.08
Compound (SMILES): COc1cc(-c2cc(-c3cnn(C4COC4)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: NEFAICXZTDZOJO-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 473.46, ALogP 3.33, HBA 7, HBD 1, PSA 95.5, QED 0.61
Compound (SMILES): COc1cc(-c2ccc3cc(OCCCCCCC(=O)NO)ccc3n2)cc(OC)c1OC
InChIKey: SIOPLBTXYBHEDL-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 454.52, ALogP 4.76, HBA 7, HBD 2, PSA 99.14, QED 0.23
Compound (SMILES): COc1cc(-c2cc(-c3cccc(C#N)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: SLOJDPMAFCYKBW-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 = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 452.44, ALogP 4.44, HBA 5, HBD 1, PSA 92.24, QED 0.63
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(C#N)cc(C#N)c5)ncc34)cc2)CC1
InChIKey: PZIGSEUPSFVHEK-QVYRIUEQSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 546.68, ALogP 4.81, HBA 9, HBD 2, PSA 117.03, QED 0.35
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3ccc(OCCCN4CCOCC4)cc3)cc2)no1
InChIKey: DWZXYPARIPYQKS-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of human DDR2 T654M mutant by biochemical kinase binding assay
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 502.62, ALogP 5.12, HBA 6, HBD 2, PSA 88.86, QED 0.34
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CCCC3)c(=O)c2c1-c1cccc(Br)c1
InChIKey: QPGKZQJWYRRBQF-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 laevis stage VI oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 432.34, ALogP 3.82, HBA 5, HBD 0, PSA 55.2, QED 0.63
Compound (SMILES): C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c1ccc2[nH]ncc2c1
InChIKey: ZAJZOVWWGYBANM-SBUREZEXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 363.51, ALogP 4.19, HBA 3, HBD 2, PSA 52.15, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)c2cc(-c3c(F)cccc3F)cs2)c1
InChIKey: BWPHSOKRFQZNET-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 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 408.45, ALogP 4.32, HBA 4, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): C[C@@H](c1ccncc1F)N(C)C(=O)N[C@@H]1COCC1(F)F
InChIKey: UPIKHXKUFJZQJZ-GZMMTYOYSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Binding affinity to human SARM1 assessed as dissociation constant by SPR analysis
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 303.28, ALogP 1.96, HBA 3, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(OC4CC4)n3)cs2)c1
InChIKey: HADAYYBCRULGHS-UHFFFAOYSA-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 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 461.53, ALogP 1.72, HBA 9, HBD 2, PSA 132.28, QED 0.52
Compound (SMILES): O=c1c(OCc2ccc(F)nc2)coc2ccccc12
InChIKey: JOJKTGLDLVOFEB-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 1 to 42 (unknown origin) aggregation assessed as inhibition constant
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 271.25, ALogP 2.91, HBA 4, HBD 0, PSA 52.33, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)c1ccc(Cl)s1
InChIKey: JLCNNUYXZWOJIW-ZZXKWVIFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) incubated for 10 mins by Ellman's method
Measurement: IC50 = 19340 nM (pChEMBL 4.710000038146973)
Descriptors: MW 327.63, ALogP 5.06, HBA 2, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): Nc1ccc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N6CCNCC6)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: QFYQTAXQJULRHY-DAQNBYSMSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 473.58, ALogP 1.89, HBA 9, HBD 4, PSA 125.35, QED 0.35
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)c1ccoc1
InChIKey: HHICSWRYIIPUMK-GEWRUKCFSA-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 512.54, ALogP 5.6, HBA 4, HBD 4, PSA 116.23, QED 0.25
Compound (SMILES): COc1ccc2nc(Nc3ccc(N4CCNCC4)cc3)cc(C(F)(F)F)c2c1
InChIKey: YPRJUJICYVOQCO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96BR1
Assay: Inhibition of N-terminal GST-tagged truncated human SGK3 (119 to 496 residues) extracted from Sf21 cells preincubated for 10 mins followed by substrate/ATP addition measured after 50 mins by fluorescence based analysis
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 402.42, ALogP 4.42, HBA 5, HBD 2, PSA 49.42, QED 0.68
Compound (SMILES): COc1cc(-c2cc(-c3cnn(C)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: NIMFBOPRPSABMW-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 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 431.42, ALogP 3.3, HBA 6, HBD 1, PSA 86.27, QED 0.69
Compound (SMILES): C#CCNC(=O)c1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1
InChIKey: XWLZENFWROQCFQ-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 extracted from HEK293F cell membrane incubated for 1 hr in presence of NADPH by amplex red/horseradish peroxidase staining based clariostar-plate reader analysis
Measurement: IC50 = 57900 nM (pChEMBL 4.239999771118164)
Descriptors: MW 441.48, ALogP 2.93, HBA 9, HBD 1, PSA 111.62, QED 0.32
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC[C@H]2CO)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: OITILHDVPLSCCZ-VWLOTQADSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 588.67, ALogP 2.45, HBA 10, HBD 3, PSA 145.28, QED 0.38
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ncnc(Nc2ccc(C#N)cc2)n1
InChIKey: NAJHCIGIUHEHOH-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 LAI reverse transcriptase
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 367.42, ALogP 4.38, HBA 7, HBD 2, PSA 110.31, QED 0.64
Compound (SMILES): O=c1c(NCCc2ccccc2F)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: RHWQBVCFJPILOQ-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 344.77, ALogP 3.47, HBA 4, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): O=c1nc2n(c3cccc(Cl)c13)-c1ccc(C3CCNCC3)cc1C21CCCC1
InChIKey: LXVGNNPOKSWREL-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 405.93, ALogP 4.68, HBA 4, HBD 1, PSA 46.92, QED 0.64
Compound (SMILES): CCOc1ccc2c(c1)C=C(C(=O)NCc1cc(C(=O)O)c(C)o1)CO2
InChIKey: MMBIMPICMSSTDW-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 357.36, ALogP 2.78, HBA 5, HBD 2, PSA 98, QED 0.82
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1C1CCOCC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: QEZFFSFUZGJEKZ-SQHAQQRYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 511.64, ALogP 4.71, HBA 6, HBD 2, PSA 83.92, QED 0.45
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(O)c(O)c(Br)c2Br)cc1Br
InChIKey: OMKNKFWXAQWHAV-DUXPYHPUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using pNPP as substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 506.97, ALogP 5.29, HBA 4, HBD 2, PSA 66.76, QED 0.34
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5ccc(F)cc5)cc5ncccc45)cn2)C3)cn1
InChIKey: CFHABLKFJNJWPJ-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 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 518.6, ALogP 5.36, HBA 7, HBD 0, PSA 67.27, QED 0.3
Compound (SMILES): COc1nc(-c2cc(-c3cnn(C4CCOCC4)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: BHROZSQGXIATPN-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 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 502.5, ALogP 3.51, HBA 8, HBD 1, PSA 108.39, QED 0.57
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2C(C)C)cc1
InChIKey: FDFFSLHGOWSSAJ-WSFBOZKASA-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 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 747.05, ALogP 2.95, HBA 7, HBD 6, PSA 152.71, QED 0.11
Compound (SMILES): O=C(c1cnc(N2CC3CC3C2)s1)N1CCC2(CCOCC2)C1
InChIKey: CBYAMGSFYPLGIE-UHFFFAOYSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of recombinant human biotinidase using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader assay
Measurement: IC50 = 254.1 nM (pChEMBL 6.590000152587891)
Descriptors: MW 333.46, ALogP 2.24, HBA 5, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCOC(c2ccncc2)C1
InChIKey: NOCQEYKLMCWZER-KBOKOGPMSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 664.67, ALogP 4.26, HBA 7, HBD 3, PSA 149.37, QED 0.32
Compound (SMILES): Cc1cc(C)c2[nH]c(=O)c(N)c(-c3ccc(F)c4[nH]ncc34)c2n1
InChIKey: ORXYKKVHDBWZBV-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 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 323.33, ALogP 2.8, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
InChIKey: NNFUTNUMVYGNEJ-OWOJBTEDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using pNPP as substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 492.95, ALogP 4.99, HBA 4, HBD 3, PSA 77.76, QED 0.32
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)NCCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: YWLODHBZGDDQGE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) by fluorescence based assay
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 597.09, ALogP 4.06, HBA 7, HBD 5, PSA 140.03, QED 0.11
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCCNC(=N)N)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2Cc2c[nH]cn2)cc1
InChIKey: CLQKCUYJXGDWHV-ZWGRPSGYSA-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 = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 786.13, ALogP 3.5, HBA 6, HBD 8, PSA 193.6, QED 0.05
Compound (SMILES): Cc1cn(C)nc1Nc1cc2cc(C3CCc4nccn43)nc(N)c2cn1
InChIKey: PGCMMHIBMGQQPC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 4 mins by LC-MS/SM analysis
Measurement: IC50 > 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.43, ALogP 2.73, HBA 8, HBD 2, PSA 99.47, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCN1/C(=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OOJQSEDEYIWOMT-ICWWGQDMSA-O
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity to human AT2R extracted from HEK293T cell membrane assessed as inhibition constant in presence of [125I][Sar1 Ile8]-angiotensin II by competitive radioligand binding assay
Measurement: Ki = 5.61 nM (pChEMBL 8.25)
Descriptors: MW 1485.82
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1ccc(Br)s1
InChIKey: IYGPXROOLTXOKC-ZZXKWVIFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) incubated for 10 mins by Ellman's method
Measurement: IC50 = 16270 nM (pChEMBL 4.789999961853027)
Descriptors: MW 311.17, ALogP 4.55, HBA 2, HBD 0, PSA 17.07, QED 0.6
Compound (SMILES): CSCC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: HJEFWVVXTZFDHK-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 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 478.62, ALogP 2.91, HBA 8, HBD 2, PSA 110.16, QED 0.49
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1nccc(n1)-c1cn(c3cc(F)ccc13)CCCCC(=O)N2
InChIKey: JBUOEBNYMWDLMA-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 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 531.64, ALogP 5.11, HBA 8, HBD 2, PSA 87.55, QED 0.37
Compound (SMILES): O=C(Cc1nnn[nH]1)Nc1ccc(Cl)cc1
InChIKey: UHCAXILRYYTDHI-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 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 237.65, ALogP 1.03, HBA 4, HBD 2, PSA 83.56, QED 0.84
Compound (SMILES): CNc1nc(Nc2ccc(N3CCOCC3)cc2OC)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: HWKZYGOJHRIVNL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of full length N-terminal GST-tagged human recombinant LCK expressed in insect cells using EQEDEDEPEGIYGVLE-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 489.54, ALogP 2.15, HBA 11, HBD 3, PSA 145.34, QED 0.35
Compound (SMILES): CCO/C(C)=N/Oc1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1
InChIKey: GRCIGHQAXCCUPK-SQMRXINWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 327.36, ALogP 4.47, HBA 4, HBD 0, PSA 47.89, QED 0.26
Compound (SMILES): CNCCN1CCC(C(=O)Nc2ccc(-c3nc(-c4ccc(Cl)cc4)no3)cc2)CC1
InChIKey: QMBYKEZYCXYQIS-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cells assessed as cAMP accumulation incubated for 30 mins in presence of forskolin by TR-FRET assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 439.95, ALogP 3.93, HBA 6, HBD 2, PSA 83.29, QED 0.58
Compound (SMILES): Oc1ccc(C2Oc3ccc(/C=C/c4cc(O)cc(O)c4)cc3C2c2cc(O)cc(O)c2)cc1
InChIKey: LILPTCHQLRKZNG-OWOJBTEDSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE C-domain (unknown origin) using Abz-LFK(Dnp)-OH as substrate preincubated with substrate for 10 mins followed by ACE addition and measured after 30 mins by FRET analysis
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 454.48, ALogP 5.65, HBA 6, HBD 5, PSA 110.38, QED 0.25
Compound (SMILES): COc1ccn2c(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)cnc2c1
InChIKey: MCOWNEICYXDEPL-JSGCOSHPSA-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 327.36, ALogP 2.13, HBA 6, HBD 2, PSA 63.48, QED 0.77
Compound (SMILES): CCc1cc(S(C)(=O)=O)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: SZWMBPUICLFSPT-UONOGXRCSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 (795 to 1124 residues) using polyGT as substrate incubated for 45 mins by microplate reader analysis
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 463.51, ALogP 3.14, HBA 7, HBD 1, PSA 97.19, QED 0.6
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c(Br)c1Br)c1cccc(C(F)(F)F)c1
InChIKey: KVZXJOOQQGXKIJ-SNAWJCMRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using pNPP as substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 466.05, ALogP 5.54, HBA 3, HBD 2, PSA 57.53, QED 0.36
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)N4CC5(CCN(c6ncc7c(C)cc(=O)n(C8CCCC8)c7n6)CC5)C4)cc3)nc2c1
InChIKey: GCDVHXYXNPHYTC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 661.76, ALogP 4.88, HBA 10, HBD 1, PSA 135.54, QED 0.27
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3C)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: CPDJMILOUHAJOK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 1038 nM (pChEMBL 5.980000019073486)
Descriptors: MW 536.57, ALogP 5.7, HBA 7, HBD 2, PSA 124.5, QED 0.26
Compound (SMILES): NS(=O)(=O)c1cccc(NC2=CC(c3ccco3)N(c3cccc(S(N)(=O)=O)c3)C2=O)c1
InChIKey: UHGCYTBHOHBPOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 79.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 474.52, ALogP 1.66, HBA 7, HBD 3, PSA 165.8, QED 0.49
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4ccnc(COc5ccc(Cl)cc5F)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: QFZKUCMRIMLKCB-SFHVURJKSA-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 588.06, ALogP 4.79, HBA 10, HBD 1, PSA 111.83, QED 0.28
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCn4cc(CN(Cc5ccc(C(=O)NO)cc5)Cc5cccnc5)nn4)c3C2=O)C(=O)N1
InChIKey: DXMSHPCQWZNHRC-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 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 725.76, ALogP 1.54, HBA 14, HBD 4, PSA 210.21, QED 0.05
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCC(=O)NO)c4)c3)cc2)no1
InChIKey: HUDNZLQAFKAEGS-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 = 77.7 nM (pChEMBL 7.110000133514404)
Descriptors: MW 547.62, ALogP 5.73, HBA 9, HBD 4, PSA 156.43, QED 0.11
Compound (SMILES): Cn1cnc2c(-c3nc(C(N)=O)c(Nc4ccc(N5CCOCC5)cc4)nc3C(F)F)cncc21
InChIKey: IFYFIPLCOHYJSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of full length N-terminal GST-tagged human recombinant LCK expressed in insect cells using EQEDEDEPEGIYGVLE-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 480.48, ALogP 3.04, HBA 9, HBD 2, PSA 124.08, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccccc2)c(SCc2ccccc2)cc1Cl
InChIKey: SZKJKVSUIDABFI-ZMOGYAJESA-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 = 93.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 459.98, ALogP 4.04, HBA 5, HBD 2, PSA 101.62, QED 0.32
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1-c1ccccc1)c1cc2ccccc2o1
InChIKey: DQQMRRCDYVWLIE-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A in human MVLN cells assessed as decrease in estrogen receptor level incubated for 24 hrs by gene reporter assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.42, ALogP 4.22, HBA 4, HBD 1, PSA 76.38, QED 0.58
Compound (SMILES): Nc1ccc(C(=O)NCC(=O)Nc2nc(-c3cc(-c4ccncc4)ccn3)cs2)cc1
InChIKey: BSRAWOJLWKBYTJ-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.49, ALogP 3.22, HBA 7, HBD 3, PSA 122.89, QED 0.4
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(F)cc2)c(SCc2ccccc2)cc1Cl
InChIKey: ZHAKHTQCYMHQNJ-BRJLIKDPSA-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 = 72.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 477.97, ALogP 4.18, HBA 5, HBD 2, PSA 101.62, QED 0.3
Compound (SMILES): COc1ccc(-n2nc(C(=O)NC(C)(C)CO)cc2-c2cccs2)cc1
InChIKey: SRDBPDAMYPHQLQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.46, ALogP 3.11, HBA 6, HBD 2, PSA 76.38, QED 0.7
Compound (SMILES): O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)c(Cl)c4)cc3)ccn2)cn1)NO
InChIKey: ZMMMNGYWQCNCBK-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 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 617.03, ALogP 7.51, HBA 7, HBD 4, PSA 130.4, QED 0.07