lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CCCc2cc(C(=O)CSc3nc(-c4ccccc4)cc(=O)[nH]3)ccc2N1
InChIKey: PAFWZJVUQHRYPZ-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 405.48, ALogP 3.69, HBA 5, HBD 2, PSA 91.92, QED 0.38
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: NVMSPQJFCGQPIS-RDGATRHJSA-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 449.6, ALogP 4.56, HBA 5, HBD 2, PSA 74.69, QED 0.52
Compound (SMILES): CCC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: UHTBXBRYOKJTAN-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 = 279.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 501.64, ALogP 4.73, HBA 8, HBD 2, PSA 87.55, QED 0.32
Compound (SMILES): F[C@H]1CCNC[C@@H]1Nc1cccc(-c2cnc3cc(-c4cnc[nH]4)ccn23)n1
InChIKey: QQYHHSJIQPTHOR-YOEHRIQHSA-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 377.43, ALogP 2.9, HBA 6, HBD 3, PSA 82.93, QED 0.51
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(Cl)c3)ncc2C2CCN(C3CCCC3)CC2)CC1
InChIKey: PGUXQLFNCJISAG-JKIUYZKVSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 470.06, ALogP 5.71, HBA 6, HBD 3, PSA 73.31, QED 0.5
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)C2=COc3ccc(Cl)cc3C=C2)n1
InChIKey: AJOMSZYPGQITBP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells expressing ARR2PB-eGFP assessed as inhibition of secreted PSA level by Western blot analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 361.81, ALogP 3.25, HBA 6, HBD 1, PSA 81.18, QED 0.9
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1CCCCCn1cc(CCC(=O)NCC(c2ccccc2)c2c(-c3ccccc3)[nH]c3ccccc23)nn1
InChIKey: KNYRCRXBFODRNF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production incubated for 90 mins in presence of FM6b ligand by HitHunter assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 830.87, ALogP 8.86, HBA 7, HBD 3, PSA 126.7, QED 0.07
Compound (SMILES): N#Cc1c(-c2ccc(Cl)s2)nc(SCc2cccc(Cl)c2)[nH]c1=O
InChIKey: GWZODROUQYVGIM-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 = 1275 nM (pChEMBL 5.889999866485596)
Descriptors: MW 394.31, ALogP 4.97, HBA 5, HBD 1, PSA 69.54, QED 0.5
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3n2)cc1C(=O)Oc1ccc(F)cc1
InChIKey: OKKVMFLCHNASBK-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 241.5 nM (pChEMBL 6.619999885559082)
Descriptors: MW 572.6, ALogP 3.89, HBA 10, HBD 1, PSA 128.66, QED 0.26
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc3cccc(Br)c3oc2=O)cc1
InChIKey: WXVACZHCOHFYOB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Activation of TCPTP (unknown origin) using DiFUMP as substrate
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.35, ALogP 4.31, HBA 6, HBD 1, PSA 88.85, QED 0.38
Compound (SMILES): CS(=O)(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: DBQROYZGDIJRCV-BZSNNMDCSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of Matriptase (unknown origin) assessed as inhibition constant using Boc-QAR-AMC as substrate incubated for 1 hr by fluorescence based analysis
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 594.72, ALogP -1.02, HBA 9, HBD 7, PSA 239.32, QED 0.05
Compound (SMILES): CC[C@H](O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1
InChIKey: KYHAUJGXNUJCTC-APWZRJJASA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14957
Assay: Antagonist activity at GluN1/GluN2C receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.44, ALogP 3.74, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): CNc1ccc(C(=O)/C=C/c2cc(C(=O)O)ccc2O)cc1
InChIKey: ASANMKNBNVEBPD-XBXARRHUSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Non-competitive inhibition of xanthine oxidase (unknown origin) assessed as inhibition constant using xanthine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 0.401 nM (pChEMBL 9.399999618530273)
Descriptors: MW 297.31, ALogP 3.03, HBA 4, HBD 3, PSA 86.63, QED 0.58
Compound (SMILES): CN1CCC(Oc2cc(CO)ccc2Cc2ccccc2)CC1
InChIKey: MKFAPJMCIMEGOE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells assessed as dissociation constant incubated for 4 hrs by competitive binding assay
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 311.43, ALogP 3.24, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): Cc1cc(=O)n(-c2cc(F)ccc2F)nc1C(=O)Nc1ccc(Oc2ccnc(NC(=O)N3CC(O)C3)c2)c(F)c1
InChIKey: XPSGMFRLHAIXFD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using Fluorescein-Poly GT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 566.5, ALogP 3.61, HBA 8, HBD 3, PSA 138.68, QED 0.32
Compound (SMILES): CC(C)C[C@H]1CN2C(=CC3=NC[C@H](CC(C)C)N3C[C@@H]2Cc2ccc(O)cc2)N1CCN1CCOCC1
InChIKey: HFYAGBUHUFLUGN-QKDODKLFSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 509.74, ALogP 3.65, HBA 7, HBD 1, PSA 54.78, QED 0.55
Compound (SMILES): CCc1nc(C)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)c(F)cc3Oc3c(C)cc(F)cc3C)c2o1
InChIKey: OPKPTYPBMIHVAT-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 = 130.93 nM (pChEMBL 6.880000114440918)
Descriptors: MW 547.6, ALogP 6.97, HBA 6, HBD 2, PSA 93.28, QED 0.24
Compound (SMILES): COc1cccc2c(N3CCC(O)(CNS(N)(=O)=O)CC3)ncnc12
InChIKey: QPFLEGISFDUSPW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by QPatch automated patch-clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 367.43, ALogP -0.24, HBA 7, HBD 3, PSA 130.67, QED 0.66
Compound (SMILES): Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2CCCCCCC(=O)NO
InChIKey: KQUPVOIQHRYRGI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 404.51, ALogP 4.83, HBA 5, HBD 3, PSA 104.07, QED 0.22
Compound (SMILES): C[C@H]1CNC(=N)N1CCN(CCN1C[C@H](CCO)N(CCCC2CCCCC2)C1=N)CCN1C[C@H](Cc2c[nH]cn2)N(CCc2ccc(F)cc2)C1=N
InChIKey: HRVKBBLPMYHCJH-IRJOAOCJSA-N
Target: Melanocortin receptor 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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 735.01, ALogP 3.45, HBA 6, HBD 6, PSA 151.93, QED 0.12
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4ccc(-c5cocn5)cc4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: OLXWHWPKDFEMIC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR M766_A767Ins ASV mutant in patient-derived human LXF 2478 cells by HTRF assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 497.47, ALogP 4.35, HBA 8, HBD 0, PSA 102.83, QED 0.33
Compound (SMILES): COCCN(C)c1nc(NC2CC3(CCC3)C2)cc(C(=O)NC[C@@H](O)[C@H]2Cc3ccc(OCc4ocnc4C)cc3CN2)n1
InChIKey: JGBUAUXUJJUJJM-AHKZPQOWSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as reduction in SDMA level incubated for 24 hrs by in-cell western assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 605.74, ALogP 2.98, HBA 11, HBD 4, PSA 146.9, QED 0.23
Compound (SMILES): C[C@]12CC[C@@H](c3ccccc3)C[C@H]1CC[C@@H]2O
InChIKey: IFQWQWTWINRFHD-WCVJEAGWSA-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 230.35, ALogP 3.73, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc2c(c1)B(O)OCC2
InChIKey: HZFMSKOTGZJHIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 163.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 296.13
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: YVACCDYMBYQRTM-SZMVWBNQSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of Matriptase (unknown origin) assessed as inhibition constant using Boc-QAR-AMC as substrate incubated for 1 hr by fluorescence based analysis
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 631.76, ALogP -0.86, HBA 9, HBD 10, PSA 284.15, QED 0.04
Compound (SMILES): Fc1ccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)cc1
InChIKey: QEIPRWTXXOEWKC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 10 mins by spectrophotometry
Measurement: IC50 = 11640 nM (pChEMBL 4.929999828338623)
Descriptors: MW 462.96, ALogP 5.44, HBA 5, HBD 0, PSA 45.4, QED 0.38
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cccc5cnccc45)cn2)C3)cn1
InChIKey: ZBVGGZDDJDSQPW-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 = 615.4 nM (pChEMBL 6.210000038146973)
Descriptors: MW 423.52, ALogP 4.16, HBA 6, HBD 0, PSA 54.38, QED 0.48
Compound (SMILES): COc1cc(N2CCN(C)CC2)c2cc1Nc1ncc(C)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCn1cc-2cn1
InChIKey: PQDFZBCELUQPNT-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 602.68, ALogP 4.93, HBA 11, HBD 2, PSA 109.67, QED 0.31
Compound (SMILES): Cc1nc(-c2cnn(C)c2NC(=O)O[C@H](C)c2ccccc2Cl)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIKey: AAGZJKHYEQSNJC-NEWSRXKRSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of BSEP in cryopreserved sandwich-cultured human hepatocytes by measuring reduction in TCA biliary clearance using taurocholic acid as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 540.02, ALogP 5.58, HBA 7, HBD 3, PSA 135.44, QED 0.36
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc4c(c3)OCCO4)[nH]2)cc1
InChIKey: AQCNVIXFRGDMLU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.48, ALogP 2.42, HBA 6, HBD 4, PSA 117.37, QED 0.32
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@](F)(CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: RMLFIIGMSOBEKI-GIGWZHCTSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Binding affinity to Integrin alphaVbeta5 (unknown origin)
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 505.64, ALogP 4.85, HBA 6, HBD 2, PSA 83.28, QED 0.43
Compound (SMILES): O=C(Cn1nc(C(=O)Nc2ccccn2)c2ccccc21)Nc1cc(Cl)ccc1Cl
InChIKey: YPOJWPNGCQTGEF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780 ADR cells assessed as increase in daunorubicin fluorescence intensity using daunorubicin as tracer preincubated for 30 mins followed by daunorubicin addition and measured for 180 mins by flow cytometry
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 440.29, ALogP 4.63, HBA 5, HBD 2, PSA 88.91, QED 0.47
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cnc(-c3cccc4ccccc34)[nH]2)cc1
InChIKey: KIIGDNWZTVZXFA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 461.53, ALogP 4.99, HBA 4, HBD 4, PSA 112.9, QED 0.27
Compound (SMILES): CCN1C(=O)/C(=C2/C(=O)Nc3ccc(F)cc32)S/C1=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: IBOGKTVZIITHPR-DCHHJFKFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 292.2 nM (pChEMBL 6.53000020980835)
Descriptors: MW 461.5, ALogP 2.11, HBA 7, HBD 3, PSA 133.96, QED 0.47
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(NC(=O)COCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)cc2)cc1
InChIKey: VOBFDSPBCKLUGR-DUAPLDJVSA-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 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 885.06, ALogP 3.08, HBA 12, HBD 7, PSA 229.42, QED 0.05
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)c2ccccc12
InChIKey: FNYLZUQZXVWJEH-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 471.52, ALogP 4.97, HBA 5, HBD 2, PSA 88.39, QED 0.29
Compound (SMILES): N#Cc1ccc(C(=O)NC2CC3(CCN(c4ccc(C#N)c(C(F)(F)F)c4)C3)C2)cc1
InChIKey: JBKKRHRARFUUCB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor W742L mutant (unknown origin) transfected in HEK293 cells co-transfected with ARR2PB-pGL-basic plasmid preincubated with compound for 30 mins followed by R1881 addition and measured after 24 hrs by Bright glo reagent based analysis
Measurement: IC50 = 69.56 nM (pChEMBL 7.159999847412109)
Descriptors: MW 424.43, ALogP 4.24, HBA 4, HBD 1, PSA 79.92, QED 0.8
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: UXTLAIXVRLJNNO-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 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 542.6, ALogP 2.49, HBA 8, HBD 4, PSA 188.5, QED 0.28
Compound (SMILES): Cc1ccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)cc1C(=O)NC1CC1
InChIKey: YUDDIKHEFKCRJW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 425.49, ALogP 4.87, HBA 4, HBD 3, PSA 88.05, QED 0.43
Compound (SMILES): CC(C(=O)Nc1ccccc1)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: FHBDNRPQXMMFRD-UHFFFAOYSA-N
Target: 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 = 9950 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 4.49, HBA 4, HBD 2, PSA 76.02, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nn(CC(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1
InChIKey: ZMNLHQNOCRIFOX-UHFFFAOYSA-N
Target: 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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 474.37, ALogP 5.05, HBA 5, HBD 1, PSA 81.06, QED 0.44
Compound (SMILES): O=C1Cc2cc(-c3ccnc4[nH]ccc34)ccc2CCN1c1ccccc1
InChIKey: ZOBOJXLVNHCFCC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal-His6-tagged_ZB_TEV fused ROCK2 catalytic domain (19 to 417 residues) (unknown origin) expressed in insect High Five cells assessed as inhibition constant in presence of ATP at >> Km concentration
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 353.43, ALogP 4.36, HBA 2, HBD 1, PSA 48.99, QED 0.58
Compound (SMILES): CC(=O)c1ccc(-n2cc(CO/N=C(\C)c3nnn(-c4ccc(S(N)(=O)=O)cc4)c3C)nn2)cc1
InChIKey: ZWMYSLYHOAMTCS-VULFUBBASA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 426.9 nM (pChEMBL 6.369999885559082)
Descriptors: MW 494.54, ALogP 1.95, HBA 11, HBD 1, PSA 160.24, QED 0.22
Compound (SMILES): Cc1c(N)cccc1-c1cn(CCCCCCC(=O)NO)c2ccc(C#N)cc12
InChIKey: LNLXAUFPSKCDLK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 390.49, ALogP 4.53, HBA 5, HBD 3, PSA 104.07, QED 0.23
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]2CCO)cc1
InChIKey: PCKJZJLZQFTBIW-GVYQIEHESA-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 749.02, ALogP 1.68, HBA 8, HBD 7, PSA 172.94, QED 0.09
Compound (SMILES): COc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1OC.Cl
InChIKey: RGSZJZQHMPRFND-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of human recombinant RIPK2 (1 to 317 residues) expressed in Sf21 insect cells using MBP as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 338.39, ALogP 4, HBA 7, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): COc1ncc2c(-c3nc4cc(F)c5c(c4s3)C[C@H](COC(=O)Nc3cc(F)cc(C#N)c3)O5)cc(C)cc2n1
InChIKey: NAAJMBLDGSRJMM-QGZVFWFLSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293/Galpha15 cells assessed as inhibition of SFFLRR-NH2-induced calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: IC50 > 3162 nM (pChEMBL 5.5)
Descriptors: MW 559.55, ALogP 5.93, HBA 9, HBD 1, PSA 119.25, QED 0.28
Compound (SMILES): CCOc1ccc(CCc2cc(O)cc(OCC3CCCCO3)n2)cc1
InChIKey: BKDQRSMIHIMMTG-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 357.45, ALogP 3.92, HBA 5, HBD 1, PSA 60.81, QED 0.78
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2C(C)C)cc1
InChIKey: CFQWSOFQOWFAKZ-CVFPRUKOSA-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 751.01, ALogP 2.78, HBA 7, HBD 6, PSA 152.71, QED 0.11
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc5c(c4)CCC[C@@H]5N4CCN(CCO)CC4)cc3)c2)cn1
InChIKey: CPSMSNUXVPYAML-KVBYWJEESA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Myc-tagged/TEL dimerization domain-fused human MerTk kinase domain expressed in mouse BaF3 cells assessed as inhibition of MerTk phosphorylation measured after 2 hrs by AlphaLISA assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 649.84, ALogP 4.59, HBA 9, HBD 3, PSA 121.77, QED 0.23
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)nc1
InChIKey: DTQKEWPWQCXAKY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (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 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 523.53, ALogP 4.78, HBA 8, HBD 2, PSA 137.39, QED 0.29
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2C(C)C)cc1
InChIKey: GNBHVWORCADBIZ-QWLNCYMBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 783.08, ALogP 3.54, HBA 7, HBD 6, PSA 161.16, QED 0.09
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cc1F
InChIKey: LOHWDSDRIGMGBI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET G810R mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 521.6, ALogP 4.7, HBA 8, HBD 0, PSA 72.2, QED 0.32
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc(C(=O)O)cc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: AIDIGMFTOKUVPL-DHRITJCHSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 509.9 nM (pChEMBL 6.289999961853027)
Descriptors: MW 496.51, ALogP 1.44, HBA 11, HBD 2, PSA 180.47, QED 0.27
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCc2cscn2)c1=O
InChIKey: FXGIIZPDMPWOLZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of His6-tagged recombinant human KDM4A (1 to 359 residues) using H3K9me3/2-OG as substrate by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.36, ALogP 0.61, HBA 8, HBD 3, PSA 130.75, QED 0.58
Compound (SMILES): O=C(O)Cc1nnn[nH]1
InChIKey: JUNAPQMUUHSYOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 128.09, ALogP -1.17, HBA 4, HBD 2, PSA 91.76, QED 0.52
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2cccc(-n3cc(NC(=O)Nc4cccc5ccccc45)cn3)c2)cc1
InChIKey: CKSBKUCHENWJCQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Time dependent inhibition of JNK1 (unknown origin) using sulfonamido-oxine fluorophore as substrate measured immediately
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.56, ALogP 6.05, HBA 5, HBD 4, PSA 117.15, QED 0.2
Compound (SMILES): CNC(=O)c1cnc2cc1Nc1cc(cc(-c3ccn(C)n3)c1OC)CCOCc1cccc(n1)N2
InChIKey: XRANKYHFKDBBKP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding affinity to JAK3 JH1 pseudokinase domain (unknown origin) assessed as dissociation constant by TR-FRET assay
Measurement: Kd > 10 nM (pChEMBL 8)
Descriptors: MW 485.55, ALogP 3.81, HBA 9, HBD 3, PSA 115.22, QED 0.4
Compound (SMILES): CC(C)(NC(=O)c1c(O)c2ccccc2n(OCc2ccccn2)c1=O)C(=O)O
InChIKey: CMXGTCKSVWEJBN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of His6-tagged recombinant human KDM4A (1 to 359 residues) using H3K9me3/2-OG as substrate by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA-VII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 299.33, ALogP 3.66, HBA 4, HBD 0, PSA 69.44, QED 0.62
Compound (SMILES): N#Cc1cccc(CN2CCc3[nH]c(=O)n(Cc4ccc(C(F)(F)F)cc4)c(=O)c3C2)c1
InChIKey: PJFFOWVGCUFENF-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 440.43, ALogP 3.03, HBA 5, HBD 1, PSA 81.89, QED 0.68
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 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at N-terminal HA-tagged human GLP-2R expressed in CHO cells co-transfected with pcDNA3.0 assessed as effect on cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 619.64, ALogP 5.83, HBA 8, HBD 1, PSA 102.6, QED 0.24
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)c(O)c3)c2cc1OC.Cl
InChIKey: YEVSFTFLOXKPIC-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of human recombinant RIPK2 (1 to 317 residues) expressed in Sf21 insect cells using MBP as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 217.23, ALogP 0.06, HBA 4, HBD 2, PSA 83.56, QED 0.76
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 G810R mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 436.6 nM (pChEMBL 6.360000133514404)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3 BD1 (unknown origin) incubated for 15 mins in presence of Kac peptide followed by incubation with GST-Tb and SA-d2 working solution for 60 mins by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 407.45, ALogP 3.81, HBA 6, HBD 1, PSA 77.85, QED 0.54
Compound (SMILES): COc1nc(-c2cc(-c3cnn(C)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: CHHWWKMJOARNHH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to human FLT3 by KINOMEscan assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 432.41, ALogP 2.7, HBA 7, HBD 1, PSA 99.16, QED 0.68
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human Carbonic anhydrase XII catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 44.3 nM (pChEMBL 7.349999904632568)
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 FM6b ligand by HitHunter assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 858.93, ALogP 9.64, HBA 7, HBD 3, PSA 126.7, QED 0.06
Compound (SMILES): N#Cc1c(-c2cccs2)nc(SCc2cccc(Cl)c2)[nH]c1=O
InChIKey: GSVNMIDBHNQQHA-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (580 to 919 residues)(unknown origin)
Measurement: IC50 = 2086 nM (pChEMBL 5.679999828338623)
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 T790 M/C797S mutant using poly[Glu:Tyr] (4:1) as substrate incubated for 120 mins in presence of [gamma33P]-ATP by Radiometric hotspot kinase assay
Measurement: IC50 = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 656.61, ALogP 5.82, HBA 9, HBD 2, PSA 85.86, QED 0.29
Compound (SMILES): O=c1c(NCCc2cccc(Cl)c2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: SMNYRHJGQPPNBC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 extracted from HEK293 cell membrane assessed as specific binding of [3H]CP55940 incubated for 90 mins
Measurement: EC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 361.23, ALogP 3.99, HBA 4, HBD 2, PSA 58.2, QED 0.65
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 in presence of ATP by SPR analysis
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
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 C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 4780 nM (pChEMBL 5.320000171661377)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 211.27, ALogP 0.44, HBA 4, HBD 2, PSA 83.56, QED 0.64
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293/Galpha15 cells assessed as inhibition of SFFLRR-NH2-induced calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: IC50 > 3162 nM (pChEMBL 5.5)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by SyncroPatch 384i/384 automated patch clamp method
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
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 rhodamine123 fluorescence intensity using rhodamine123 as tracer preincubated for 30 mins followed by rhodamine 123 addition and measured for 180 mins by flow cytometry
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
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 = 18620.87 nM (pChEMBL 4.730000019073486)
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 G810R mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 131.9 nM (pChEMBL 6.880000114440918)
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: Cyclin-dependent kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15131
Assay: Inhibition of CDK10 (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K10 tracer by NanoBRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 294.38, ALogP 2.92, HBA 4, HBD 2, PSA 67.59, QED 0.71
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: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Reversible mixed type inhibition of porcine liver carboxylesterase using 4-nitrophenylacetate as substrate assessed as inhibition constant of competitive component by Lineweaver-Burk plot analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
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 G810R mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 504.6, ALogP 3.96, HBA 9, HBD 0, PSA 85.09, QED 0.34
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(F)(F)F)cc2s1
InChIKey: ZAVNTTMYVOAAMJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA XII assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 32 nM (pChEMBL 7.5)
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 G810R mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (1 to 583 residues) (unknown origin) incubated for 30 min in presence of NAD+ and DNA by enzymatic analysis
Measurement: IC50 = 14791.08 nM (pChEMBL 4.829999923706055)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
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: 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 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 758.99, ALogP 2.73, HBA 7, HBD 6, PSA 161.16, QED 0.1
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 1914 nM (pChEMBL 5.71999979019165)
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: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of His6-tagged recombinant human KDM4A (1 to 359 residues) using H3K9me3/2-OG as substrate by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.42, ALogP 1.39, HBA 8, HBD 3, PSA 130.75, QED 0.57
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 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine 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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 518.61, ALogP 5.79, HBA 8, HBD 3, PSA 86.2, QED 0.38
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
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), Rattus norvegicus
UniProt: D3ZUM2
Assay: Inhibition of rat SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 327.33, ALogP 1.97, HBA 4, HBD 1, PSA 63.69, QED 0.9
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCO)cc1
InChIKey: KURUKMUQAKCFAT-FSEITFBQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 789.02, ALogP 2.09, HBA 8, HBD 7, PSA 181.39, QED 0.07