lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)N[C@H]1CC[C@H](Oc4ccc(OCC(=O)O)cc4)CC1)(C3)C2
InChIKey: KHMUGWKIOOAYOD-KQVIGCHRSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 470.61, ALogP 4.89, HBA 4, HBD 3, PSA 96.89, QED 0.53
Compound (SMILES): Cc1cc(-c2nc3c(F)c(-c4cccc5ccc(F)cc45)c(CCC#N)cc3c3c2cc([C@@H](C)N2CCOCC2=O)n3[C@H]2[C@H]3CN[C@@H]2C3)ccn1
InChIKey: VBKZKBQYSHEYNK-IMSJWEGESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to KRAS (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 682.77, ALogP 7.57, HBA 7, HBD 1, PSA 96.07, QED 0.19
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)nn(C(C)=O)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: JBHQZCSUFWPTCV-KBXIRKQOSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in presence 365 nm of light illumination
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 539.04, ALogP 5.1, HBA 8, HBD 2, PSA 127.04, QED 0.37
Compound (SMILES): CC[C@H](O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1
InChIKey: KYHAUJGXNUJCTC-APWZRJJASA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2B receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.44, ALogP 3.74, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): 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: Competitive inhibition of xanthine oxidase (unknown origin) assessed as inhibition constant using xanthine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 297.31, ALogP 3.03, HBA 4, HBD 3, PSA 86.63, QED 0.58
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5occc5c4)c(F)c3F)sc3c2CCOC3)cc1
InChIKey: DQGOJNHMHDSZCS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 20.18 nM (pChEMBL 7.699999809265137)
Descriptors: MW 559.59, ALogP 6.73, HBA 5, HBD 2, PSA 88.77, QED 0.23
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3cc(F)c(-c4ccc5occc5c4)c(F)c3)sc3c2CCOC3)cc1
InChIKey: XEHAYCSVIKFKCX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 4.21 nM (pChEMBL 8.380000114440918)
Descriptors: MW 559.59, ALogP 6.73, HBA 5, HBD 2, PSA 88.77, QED 0.23
Compound (SMILES): O=C(c1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c1)N1CCCC1
InChIKey: LOFRKWITXLPDSG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.46, ALogP 8.01, HBA 4, HBD 0, PSA 55.57, QED 0.24
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCN(C)C)cc1)n2CCN1CCN(CC(=O)NCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: MKFCJBKUPNNJCC-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) by FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 971.22, ALogP 6.01, HBA 14, HBD 3, PSA 187.48, QED 0.05
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 ITD mutant (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 = 153 nM (pChEMBL 6.820000171661377)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig KOR assessed as inhibition constant incubated for 2 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 509.74, ALogP 3.65, HBA 7, HBD 1, PSA 54.78, QED 0.55
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3CC(COC)C3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: IIWVQXRDHVWQQW-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition by fluorometric helicase assay
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 683.69, ALogP 2.56, HBA 12, HBD 2, PSA 150.43, QED 0.27
Compound (SMILES): COc1ccc(-c2cc3ccc4ccccc4c3oc2=O)cc1
InChIKey: LADKNORIBGNAOO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Mixed reversible inhibition of human MAO-B assessed as inhibition constant by Lineweaver-Burk plot analysis
Measurement: Ki = 3.274 nM (pChEMBL 8.479999542236328)
Descriptors: MW 302.33, ALogP 4.62, HBA 3, HBD 0, PSA 39.44, QED 0.4
Compound (SMILES): CCOC(=O)C(c1ccccc1)N1CCN(CCc2ccccc2)CC1
InChIKey: QCIHPBOCLYRZAP-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-(2-tolyl)guanidine from S2R (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 352.48, ALogP 3.15, HBA 4, HBD 0, PSA 32.78, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1C[C@@H]1C(=O)O)C(=O)NCCCCNC(=N)N
InChIKey: LUYBUBWEVGXIOJ-SRVKXCTJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of CTSL (unknown origin) incubated for 2 hrs
Measurement: IC50 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 355.44, ALogP -0.38, HBA 4, HBD 6, PSA 157.4, QED 0.17
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N\OCCCCCCC(=O)NO
InChIKey: RYDDDQFTVJBBMF-FFTQGQHLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 5.22 nM (pChEMBL 8.279999732971191)
Descriptors: MW 534.57, ALogP 2.89, HBA 10, HBD 3, PSA 152.34, QED 0.09
Compound (SMILES): C=CCN1C(=O)S/C(=C\c2ccc(N3CCN(c4ccccc4OCC)CC3)cc2)C1=O
InChIKey: WLJYHATWMFJXBQ-NKFKGCMQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate by fluorometric assay
Measurement: IC50 = 5581 nM (pChEMBL 5.25)
Descriptors: MW 449.58, ALogP 4.63, HBA 6, HBD 0, PSA 53.09, QED 0.45
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3n2)cc1C(=O)Oc1cccnc1
InChIKey: ZBEDIAIAAVITRB-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (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 = 253.5 nM (pChEMBL 6.599999904632568)
Descriptors: MW 555.6, ALogP 3.15, HBA 11, HBD 1, PSA 141.55, QED 0.34
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 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 = 27.39 nM (pChEMBL 7.559999942779541)
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: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-NPh-5TMP as substrate at pH 9.5 measured after 60 mins
Measurement: IC50 = 1.53 nM (pChEMBL 8.8100004196167)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (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 = 2.6 nM (pChEMBL 8.59000015258789)
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
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 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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 497.47, ALogP 4.35, HBA 8, HBD 0, PSA 102.83, QED 0.33
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: LXJKGFKKGCUVOB-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 559.95, ALogP 6.32, HBA 4, HBD 2, PSA 95.58, QED 0.29
Compound (SMILES): O=C(CCCc1ccc(-c2ccc(F)cn2)cc1)Nc1ccc(F)cc1
InChIKey: APTIAHCVRPCTSX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells incubated for 48 hrs by absorbance based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 352.38, ALogP 4.99, HBA 2, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): O=C(/C=C/C=C/c1ccc(Br)cc1)c1ccc2c(c1)OCO2
InChIKey: KTACSOJRSOWIPN-ZPUQHVIOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using benzylamine as substrate measured for 30 mins
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 357.2, ALogP 4.63, HBA 3, HBD 0, PSA 35.53, QED 0.45
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: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
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 peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 26915.35 nM (pChEMBL 4.570000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 112.3 nM (pChEMBL 6.949999809265137)
Descriptors: MW 296.13
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2ccccc2C(F)(F)F)n1
InChIKey: UFTFJDZDXSQNRZ-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 377.37, ALogP 3.46, HBA 5, HBD 2, PSA 75.6, QED 0.71
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2ccc(C(F)(F)F)cc2)n1
InChIKey: YBQSAHLPWUIIGY-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.37, ALogP 3.46, HBA 5, HBD 2, PSA 75.6, QED 0.71
Compound (SMILES): COC[C@H]1CN(c2ccccn2)CCN1c1ncc(NC(=O)c2ccc(-n3cccn3)nc2)cn1
InChIKey: NZSBYRNASCNLIV-HXUWFJFHSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]-105 from amyloid-beta (unknown origin) in human brain homogenate assessed as inhibition constant incubated for 90 mins by radioligand binding assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 471.53, ALogP 2.05, HBA 10, HBD 1, PSA 114.19, QED 0.43
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: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of recombinant das TMPRSS2 (unknown origin) extracted from baculovirus infected in Sf9 cells assessed as inhibition constant using Boc-QAR-AMC as substrate measured after 1 hr by fluorescence based analysis
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 631.76, ALogP -0.86, HBA 9, HBD 10, PSA 284.15, QED 0.04
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1CCCn1cc(CCCC(=O)NCC(c2ccccc2)c2c(-c3ccccc3)[nH]c3ccccc23)nn1
InChIKey: QSZACRZLMAQFAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membrane incubated for 2 hrs
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 816.84, ALogP 8.47, HBA 7, HBD 3, PSA 126.7, QED 0.09
Compound (SMILES): COc1cc(-c2ccc3nc4c(c(N)c3c2)CCCC4)ccn1
InChIKey: WMLCFSPODJQACH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 305.38, ALogP 3.77, HBA 4, HBD 1, PSA 61.03, QED 0.78
Compound (SMILES): Fc1ccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)cc1
InChIKey: QEIPRWTXXOEWKC-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 = 34190 nM (pChEMBL 4.46999979019165)
Descriptors: MW 462.96, ALogP 5.44, HBA 5, HBD 0, PSA 45.4, QED 0.38
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1ccc(C(=O)NO)cc1)S2
InChIKey: COEQQODMQRKZDZ-NVNXTCNLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under 470 nm illumination by fluorogenic assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 327.36, ALogP 3.14, HBA 5, HBD 2, PSA 75.63, QED 0.51
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 V804L mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 786.3 nM (pChEMBL 6.099999904632568)
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 T790M/L858R mutant (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 602.68, ALogP 4.93, HBA 11, HBD 2, PSA 109.67, QED 0.31
Compound (SMILES): C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nc(N)ccc1/N=N/c1ccccc1
InChIKey: TUQDMFIWVOMPNN-DESRBJQCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of his tagged SARS-CoV-2 nsp12 in HEK-293T cells cotransfected with pCoV-GLuc incubated for 24 hrs in the presence of coelenterazine-h by Gaussia luciferase reporter assay
Measurement: EC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 384.44, ALogP 3.93, HBA 7, HBD 3, PSA 131.06, QED 0.67
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: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P61793
Assay: Antagonist activity at mouse LPA1 transfected in human HeLa cells incubated for 30 mins by FLIPR-based calcium mobilization assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 540.02, ALogP 5.58, HBA 7, HBD 3, PSA 135.44, QED 0.36
Compound (SMILES): CN(C)C(=O)C(=O)N1CCC2(CC1)C(=O)N(Cc1ccc(C(=O)NO)cc1F)CN2c1ccccc1
InChIKey: FTJZBNKMDSNPTH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Fluor-de-Lys green as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 4662 nM (pChEMBL 5.329999923706055)
Descriptors: MW 497.53, ALogP 1.2, HBA 6, HBD 2, PSA 113.5, QED 0.37
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc4c(c3)OCCO4)[nH]2)cc1
InChIKey: AQCNVIXFRGDMLU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 435.48, ALogP 2.42, HBA 6, HBD 4, PSA 117.37, QED 0.32
Compound (SMILES): FC(F)(F)c1ccc(-c2csc(Nc3ccc(-c4nnn[nH]4)cn3)n2)cc1
InChIKey: IJMBPGSZFCHRKQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant by fluorescence based SynergyH1 plate reader analysis
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 389.37, ALogP 4.15, HBA 7, HBD 2, PSA 92.27, QED 0.54
Compound (SMILES): C=CC(=O)N1Cc2ccnc(N3CC[C@@H](Nc4ncc(Cl)c(OC)n4)C3)c2C1
InChIKey: JLJZTMHMMKACMU-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK13/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 400.87, ALogP 2.25, HBA 7, HBD 1, PSA 83.48, QED 0.77
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3cnc(N4CCN(C)CC4)nc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: NGEUDCDSOMUIGA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant human PLK1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 502.58, ALogP 1.68, HBA 12, HBD 2, PSA 130.12, QED 0.36
Compound (SMILES): CN1CN(CC2CCC2)Cc2c(O)ccc3oc(-c4ccc(O)cc4)c(c23)C1=O
InChIKey: FGQBIZNNQBCXAP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells incubated for 2.5 mins by Q-patch-clamp electrophysiological analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.46, ALogP 4.16, HBA 5, HBD 2, PSA 77.15, QED 0.7
Compound (SMILES): COc1ccc(OC)c(-c2cc(Nc3cc(CN4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)ccn3)ncn2)c1
InChIKey: CYFRQVBWDGYFLS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 686.75, ALogP 5.22, HBA 10, HBD 2, PSA 138.46, QED 0.2
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCN(Cc4ccc(Br)cc4)CC3)C2=O)c(F)c1
InChIKey: LCVCAUNYTQWRNC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Fluor-de-Lys green as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 5767.5 nM (pChEMBL 5.239999771118164)
Descriptors: MW 567.46, ALogP 4.55, HBA 5, HBD 2, PSA 76.12, QED 0.34
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-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alphaVbeta3 (unknown origin)
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 505.64, ALogP 4.85, HBA 6, HBD 2, PSA 83.28, QED 0.43
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3cc(Br)ccc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: GMAOJRBQBGMGRY-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 570.85, ALogP 6.06, HBA 4, HBD 2, PSA 95.58, QED 0.29
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(I)c2)n1
InChIKey: PPZMQNNJQOVPPF-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.27, ALogP 3.04, HBA 5, HBD 2, PSA 75.6, QED 0.6
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 calcein-AM fluorescence intensity using calcein-AM as tracer preincubated for 30 mins followed by calcein-AM addition and measured within 30 mins at 30s intervals by fluorescence based analysis
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 440.29, ALogP 4.63, HBA 5, HBD 2, PSA 88.91, QED 0.47
Compound (SMILES): CCCCC(=O)N1CCC2(CCN(c3ccccc3-c3nnn[nH]3)C2)C1
InChIKey: HTKUAURHQJBUPV-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 354.46, ALogP 2.49, HBA 5, HBD 1, PSA 78.01, QED 0.89
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C2CC(F)(F)C2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: JISRCQQMMJBCCZ-NRFANRHFSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 using acetyl-Co A as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 35.23 nM (pChEMBL 7.449999809265137)
Descriptors: MW 573.62, ALogP 5.1, HBA 10, HBD 0, PSA 97.72, QED 0.29
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cnc(-c3cccc4ccccc34)[nH]2)cc1
InChIKey: KIIGDNWZTVZXFA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 174.7 nM (pChEMBL 6.760000228881836)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal 6His/FLAG tagged human recombinant HDAC2 (1 to 488 end residues) extracted from sf9 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 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 885.06, ALogP 3.08, HBA 12, HBD 7, PSA 229.42, QED 0.05
Compound (SMILES): O=C(c1cnc(N2CC[C@@H](F)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: HFICSCINFSGAMG-GFCCVEGCSA-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 = 758.1 nM (pChEMBL 6.119999885559082)
Descriptors: MW 339.44, ALogP 2.33, HBA 5, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): CC(C)c1ccc(-c2c3cn[nH]c3nc3c2oc2cc(O)ccc23)cc1
InChIKey: PMDGRNSPXXAPKX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using GSK-3 as substrate incubated for 1 hrs in presence of ATP by kinase-glo luminescent kinase Assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 343.39, ALogP 5.35, HBA 4, HBD 2, PSA 74.94, QED 0.45
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 His-tagged KIT D816H mutant (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
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 T878A 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.43, ALogP 4.24, HBA 4, HBD 1, PSA 79.92, QED 0.8
Compound (SMILES): Cn1ccc2c(O[C@@H]3CCOC3)cc(C(=O)Nc3ccc(F)cn3)nc21
InChIKey: FSKUBIZBZUQLOE-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 356.36, ALogP 2.53, HBA 6, HBD 1, PSA 78.27, QED 0.78
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 542.6, ALogP 2.49, HBA 8, HBD 4, PSA 188.5, QED 0.28
Compound (SMILES): C[C@H]1CN(c2ccc(F)cn2)CCN1c1ncc(NC(=O)c2ccc(N3CCC3)nc2)cn1
InChIKey: OJZJGLHGYJXMNT-INIZCTEOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]-105 from amyloid-beta (unknown origin) in human brain homogenate assessed as inhibition constant incubated for 90 mins by radioligand binding assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 448.51, ALogP 2.58, HBA 8, HBD 1, PSA 90.38, QED 0.64
Compound (SMILES): Cc1ccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)cc1C(=O)NC1CC1
InChIKey: YUDDIKHEFKCRJW-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 425.49, ALogP 4.87, HBA 4, HBD 3, PSA 88.05, QED 0.43
Compound (SMILES): O=C1Cc2cc(-c3ccnc4[nH]ccc34)ccc2CCN1CCN1CCOCC1
InChIKey: QXFTUZFAVZOSEX-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 390.49, ALogP 2.49, HBA 4, HBD 1, PSA 61.46, QED 0.74
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(C2CCCCC2)C1
InChIKey: XBKXIEKOCYYZEO-GINXKRCJSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 669.73, ALogP 5.07, HBA 6, HBD 3, PSA 136.48, QED 0.35
Compound (SMILES): CN1CCN(Cc2ccc(-c3nn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: MZENFYHOIGLUPP-SOAUALDESA-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 633.64, ALogP 6.5, HBA 8, HBD 2, PSA 82.34, QED 0.23
Compound (SMILES): CC(C(=O)Nc1ccccc1)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: FHBDNRPQXMMFRD-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 = 4070 nM (pChEMBL 5.389999866485596)
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: 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 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 474.37, ALogP 5.05, HBA 5, HBD 1, PSA 81.06, QED 0.44
Compound (SMILES): C[C@@H](c1ccncn1)N(C)C(=O)N[C@@H]1COCC1(F)F
InChIKey: KMIPAIIZYAELAY-WCBMZHEXSA-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 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 286.28, ALogP 1.21, HBA 4, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): CN(C)Cc1nc(Nc2ccc(-c3cnc4cc(F)ccn34)c3cc[nH]c(=O)c23)ccc1C1CCOCC1
InChIKey: IHFQWUMOMCWBAK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human T cells assessed as increase in IL-2 secretion measured after 24 hrs by ELISA method
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 512.59, ALogP 5.08, HBA 7, HBD 2, PSA 87.55, QED 0.33
Compound (SMILES): O=C1Cc2cc(-c3ccnc4[nH]ccc34)ccc2CCN1c1ccccc1
InChIKey: ZOBOJXLVNHCFCC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 assessed as inhibition constant in presence of ATP at >>Km concentration
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
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 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 = 1 nM (pChEMBL 9)
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: 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 = 9320 nM (pChEMBL 5.03000020980835)
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: 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 338.39, ALogP 4, HBA 7, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): C[C@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc2[nH]ncc2c1
InChIKey: ZAJZOVWWGYBANM-UZUQRXQVSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H](+)-pentazocine from sigma2 receptor in rat liver membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 363.51, ALogP 4.19, HBA 3, HBD 2, PSA 52.15, QED 0.69
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at human PAR4 expressed in HEK293/Galpha15 cells assessed as inhibition of AYPGKF-NH2-induced calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
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 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 357.45, ALogP 3.92, HBA 5, HBD 1, PSA 60.81, QED 0.78
Compound (SMILES): CC1(F)CN(C(=O)Cn2cnc3sc(C(F)(F)F)c(-c4ccc(F)c(Br)c4)c3c2=O)C1
InChIKey: CQJYMJFZLNPWJM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 522.29, ALogP 4.62, HBA 5, HBD 0, PSA 55.2, QED 0.47
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: 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 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 751.01, ALogP 2.78, HBA 7, HBD 6, PSA 152.71, QED 0.11
Compound (SMILES): CC#CCn1cc(N(c2nc(C(N)=O)c(-c3cc(C(N)=O)c[nH]3)s2)C2CC2)cn1
InChIKey: HLHJQPYTZYHCRR-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of Aurora Kinase C (unknown origin) by mobility shift assay
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 409.48, ALogP 1.86, HBA 7, HBD 3, PSA 135.92, QED 0.51
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 receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of N-terminal GST-tagged recombinant human TYRO3 (455 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (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 = 793 nM (pChEMBL 6.099999904632568)
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: 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 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 783.08, ALogP 3.54, HBA 7, HBD 6, PSA 161.16, QED 0.09
Compound (SMILES): Cl.O=C1c2cc(ccc2O)S(=O)(=O)/N=C2\Sc3c(Cl)ccc(O)c3N2CCCCCN1[C@H]1CC[C@]2(CCCN2)CC1
InChIKey: NRKLJMRTXJYZRJ-ZELBGPTFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GDP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 605.18, ALogP 5.1, HBA 8, HBD 3, PSA 122.54, QED 0.41
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 M918T mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 359.6 nM (pChEMBL 6.440000057220459)
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: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of N-terminal His6-tagged recombinant human AspH (315 to 758 residues) extracted from Escherichia coli BL21 (DE3) cells using hFX-CP/2-OG as substrate by SPE-MS analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 375.36, ALogP 0.61, HBA 8, HBD 3, PSA 130.75, QED 0.58
Compound (SMILES): O=C1C(Nc2ccc(N3CCCCC3)cc2)=C(c2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: XNAXGNVKNMAHSV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) transfected in NR1H2 knockout human Hep3B cells co-transfected with LXRE-GFP measured after 48 hrs by LSRFortessa cell analyzer
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 437.54, ALogP 5.07, HBA 4, HBD 1, PSA 52.65, QED 0.55
Compound (SMILES): O=C(O)Cc1nnn[nH]1
InChIKey: JUNAPQMUUHSYOV-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 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 128.09, ALogP -1.17, HBA 4, HBD 2, PSA 91.76, QED 0.52
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCN[C@@H](Cc2c[nH]cn2)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: GJSGTDVYFQMPOL-URQYDQELSA-N
Target: L-histidine 2-aminobutanoyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9HUX4
Assay: Binding affinity to N-terminal his6-tagged Pseudomonas aeruginosa CntL assessed as dissociation constant by ITC analysis
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 478.54, ALogP -0.84, HBA 12, HBD 6, PSA 197.32, QED 0.19
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c(C(F)(F)F)c1
InChIKey: RLQZRZVHGFSBPU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 548.34, ALogP 8.49, HBA 4, HBD 1, PSA 72.56, QED 0.25
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)c4ccccc4N)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: NWNAHTAVNPJMNW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 587.1, ALogP 5.88, HBA 6, HBD 4, PSA 116.72, QED 0.21
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2cccc(-n3cc(NC(=O)Nc4cccc5ccccc45)cn3)c2)cc1
InChIKey: CKSBKUCHENWJCQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 1922 nM (pChEMBL 5.71999979019165)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 JH1 pseudokinase domain (unknown origin) assessed as dissociation constant by TR-FRET assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.55, ALogP 3.81, HBA 9, HBD 3, PSA 115.22, QED 0.4