lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(C)C
InChIKey: AQSSIFXEUWJHSP-HBBODORLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 4827.54
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCCN3CCC(O[C@H]4C[C@H](Oc5cc(N6C7CCC6CN(c6cc(-c8ccccc8O)nnc6N)C7)ccn5)C4)CC3)no2)C(C)C)cc1
InChIKey: MOMWKZXTQZEWBK-PRVCUHQGSA-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 his-tagged BRG1 bromodomain (unknown origin) assessed as dissociation constant
Measurement: Kd = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1068.31
Compound (SMILES): CCc1oc2cccc(Br)c2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: LEJVHYUYHYCFLJ-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-induced TTR V30M mutant (unknown origin) aggregation preincubated for 30 mins followed by acetate buffer at pH 4.7 addition and measured after 7 days by thioflavin T based fluorescence analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 596.98, ALogP 5.9, HBA 3, HBD 1, PSA 50.44, QED 0.3
Compound (SMILES): Cc1nnc2c(NCCCCCNC(=O)OC(C)(C)C)nc3ccccc3n12
InChIKey: AHHMWQPDJMNSQD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD2 expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by bromodomain analysis
Measurement: Kd = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 384.48, ALogP 3.69, HBA 7, HBD 2, PSA 93.44, QED 0.6
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1cccc2ccccc12
InChIKey: GEPZSHAESGOCGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 792.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 491.55, ALogP 3.25, HBA 8, HBD 3, PSA 159.06, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)COc2ccc3ccc(=O)oc3c2)cc1
InChIKey: ZIPNUKVCHFDIFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 402.43, ALogP 1.18, HBA 6, HBD 2, PSA 128.7, QED 0.57
Compound (SMILES): COc1ccc2c(OC)cc(C(=O)Nc3cc(B(O)O)cc(C(=O)N(C)C)c3)nc2c1
InChIKey: ZVZLVLYMBWMTMV-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 423.23
Compound (SMILES): CN(C)Cc1cc(=O)oc2cc(OCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: AJXZNTSFDXZFKC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 388.45, ALogP 2.08, HBA 6, HBD 1, PSA 102.84, QED 0.65
Compound (SMILES): O=C(N/N=C/[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)c1ccccc1
InChIKey: LMWXYUHYSBCVJI-OGLZRHOBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 563.7, ALogP 3.48, HBA 6, HBD 3, PSA 121.36, QED 0.27
Compound (SMILES): O=C(O)c1nc2ccc(Cl)cc2nc1Nc1cccc(O)c1
InChIKey: ZJJQGBLVLDGPGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by ADP-Glo luminescent assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 315.72, ALogP 3.43, HBA 5, HBD 3, PSA 95.34, QED 0.69
Compound (SMILES): N#Cc1c(-c2cccnc2)cc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc1O
InChIKey: UORMFDMJXVPCKX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 (805 to 1356 residues) in presence of ATP by ELISA analysis
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 407.43, ALogP 5.03, HBA 5, HBD 3, PSA 110.93, QED 0.44
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc2c(c1)C(=O)OC2
InChIKey: RKVPRCWHOSXRNG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Lance ultra assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 517.55, ALogP 2.53, HBA 10, HBD 2, PSA 131.04, QED 0.49
Compound (SMILES): Cn1cnnc1[C@]1(c2cccc(-c3cc(C(F)(F)F)ccc3O)c2)C[C@H](C)C1
InChIKey: AAXMRNASUXYIBQ-NXHRWCDGSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of cCbl (unknown origin) by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.4, ALogP 4.92, HBA 4, HBD 1, PSA 50.94, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)n(-c2cccc(F)c2)n1
InChIKey: OMGJWWBJAJYQIB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) G595R mutant using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 549.61, ALogP 6.96, HBA 6, HBD 5, PSA 128.34, QED 0.15
Compound (SMILES): CCCc1ccc(S(=O)(=O)NCC(=O)Nc2ccc3c(=O)n4c(nc3c2)CCC4)cc1
InChIKey: XIRSLXYODZXNCH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.53, ALogP 2.21, HBA 6, HBD 2, PSA 110.16, QED 0.59
Compound (SMILES): O=C1c2cccc3c(Br)ccc(c23)C(=O)N1Cc1cncnc1
InChIKey: ILWDBIBOFLZZST-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Mixed inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: Ki = 0.02171 nM (pChEMBL 10.65999984741211)
Descriptors: MW 368.19, ALogP 3.19, HBA 4, HBD 0, PSA 63.16, QED 0.65
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CC[C@H](O)C1
InChIKey: OHAHFTBKJCHAQQ-OFSOJUDTSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 643.79, ALogP 3.29, HBA 7, HBD 4, PSA 143.13, QED 0.25
Compound (SMILES): Cc1nn(CC2CCCC2)c(C)c1-c1cncc(-c2ccnc3nc[nH]c23)c1
InChIKey: BLYZFXUYDWPBBZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) expressed in Escherichia coli BL21 (DE3) at 1:1 protein:compound ratio by MST assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 372.48, ALogP 4.69, HBA 5, HBD 1, PSA 72.28, QED 0.56
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UXUNOXZFVHSUQD-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 phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 326.38, ALogP 2.04, HBA 5, HBD 2, PSA 111.96, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)OCC2COc3c(cc(Cl)c4nc(-c5cc(C)cc6nc(OC)cnc56)sc34)O2)cc1
InChIKey: LSBYGNDYSQKWHF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 579.03, ALogP 6.27, HBA 10, HBD 1, PSA 113.92, QED 0.25
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CN(C(C)=O)C3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: DEKANAXPDHLSHF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his-tagged human BRD4 BD2 assessed as dissociation constant by SPR analysis
Measurement: Kd = 561.1 nM (pChEMBL 6.25)
Descriptors: MW 625.76, ALogP 4.01, HBA 9, HBD 2, PSA 131.22, QED 0.25
Compound (SMILES): Cc1ccc(-c2c[nH]c3ccnc(Nc4ccc(Oc5ccnc6cc(OCC(C)(C)O)ccc56)c(F)c4)c3c2=O)cc1C
InChIKey: XWIZWSBWIAVPBR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET (unknown origin)
Measurement: IC50 = 59.94 nM (pChEMBL 7.21999979019165)
Descriptors: MW 590.66, ALogP 7.58, HBA 7, HBD 3, PSA 109.36, QED 0.17
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CN)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: FLBSKFCHHZMMON-BHEZNCMPSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to NRP1 (unknown origin) by MST analysis
Measurement: Kd = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 3806.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: MEYQJDWHARWLNU-PZJDEBOCSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of HTT (unknown origin) by ELISA method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1435.61
Compound (SMILES): Brc1ccc2c(c1)CC1(Cc3nnc([C@H]4CC[C@H](Oc5ccccn5)CC4)n3-2)OCCO1
InChIKey: JFCWKHWJTILAHF-RUCARUNLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 497.39, ALogP 4.37, HBA 7, HBD 0, PSA 71.29, QED 0.54
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1NC(=O)C1CC1)NC(=O)C2=C(C)C
InChIKey: BNWJLNJLWDMQBX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 441.51, ALogP 3.59, HBA 5, HBD 3, PSA 113.6, QED 0.59
Compound (SMILES): CCCCS(=O)(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1
InChIKey: UYSMZKMKHXTHII-HNNXBMFYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 415.49, ALogP 1.71, HBA 6, HBD 1, PSA 88.18, QED 0.7
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4cc(C#N)ccc34)nn2)nc(N)n1
InChIKey: YOBITFNSDBHSKF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 431.46, ALogP 3.57, HBA 8, HBD 2, PSA 145.88, QED 0.44
Compound (SMILES): Cc1cccc(-c2nccnc2C(=O)N2CCC[C@H]2Cc2cccc(-n3nccn3)c2)c1
InChIKey: GJEHIUNVVNIFIA-NRFANRHFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells preincubated for 120 mins followed by orexin-A addition by FLIPR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 424.51, ALogP 3.88, HBA 6, HBD 0, PSA 76.8, QED 0.49
Compound (SMILES): Cl.O=C(c1ccsc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: MOAWNAFHWYTXKW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from KOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 2782 nM (pChEMBL 5.559999942779541)
Descriptors: MW 390.55, ALogP 5.1, HBA 3, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): Cc1c(F)ccc(Nc2cccc(Cl)c2-c2ccccc2)c1C(=O)O
InChIKey: FMPUXMIQHMNIGZ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from N-terminal 6His-tagged full length FABP3 (unknown origin) expressed in Escherichia coli ER2566 assessed as inhibition constant preincubated with compound for 10 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 355.8, ALogP 5.9, HBA 2, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1cccc3ncccc13)NC2(C)C
InChIKey: TZLUIMYGRBSVIB-BJZITVGISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): O=C(NC[C@@H](O)CO)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1
InChIKey: NRNVXBNVBKRLOB-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 411.46, ALogP 3.18, HBA 5, HBD 4, PSA 98.24, QED 0.39
Compound (SMILES): O=C(Cc1ccc(C(=O)NO)cc1)Nc1ccc2ncnc(Nc3ccc(Br)c(F)c3)c2c1
InChIKey: LPGXGACITWQHMB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 510.32, ALogP 4.58, HBA 6, HBD 4, PSA 116.24, QED 0.22
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(NCc4ccc(C(=O)Nc5ccccc5N)cc4)cc3)nc12
InChIKey: FOWUOSHNILCZNQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 476.54, ALogP 4.78, HBA 5, HBD 5, PSA 138.92, QED 0.22
Compound (SMILES): c1ccc(-c2cc3c(NCC4CCOCC4)ncnc3[nH]2)cc1
InChIKey: YEAHBXMJOHNFGR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 308.38, ALogP 3.46, HBA 4, HBD 2, PSA 62.83, QED 0.77
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CCC1CNC1)CCCCCOc1ccccc1CN3
InChIKey: PGDIYOJSLLUWMQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25NCK using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 449.6, ALogP 3.84, HBA 8, HBD 2, PSA 79.61, QED 0.63
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)Oc1ccc(-c2cc3cccnc3[nH]2)cc1
InChIKey: VCUSFEPDEQONLX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 18.32 nM (pChEMBL 7.739999771118164)
Descriptors: MW 533.68, ALogP 7.42, HBA 5, HBD 3, PSA 91.93, QED 0.16
Compound (SMILES): CC(F)CNS(=O)(=O)c1ccc(F)cc1
InChIKey: CWQFMCXAZSVZEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 235.25, ALogP 1.46, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CCOc1cc(CN2CCC(Oc3ccc(C(=O)O)cc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: IBCNKYRERRYWKO-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at N-terminal HA-tagged mouse SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 493.58, ALogP 6.03, HBA 5, HBD 1, PSA 68.23, QED 0.37
Compound (SMILES): Clc1ccc(C[C@H]2CCCN2C2CCN(c3ccccn3)CC2)cc1
InChIKey: XCVVDQHGTQAUAD-HXUWFJFHSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36222
Assay: Binding affinity to human His-tagged CHI3L1 (1 to 383 residues) expressed in HEK293F cells assessed as dissociation constant incubated for 10 mins by NT647 fluorescent dye based microscale thermophoresis assay
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 355.91, ALogP 4.41, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CS(=O)(=O)COc1cncc(C2COc3c(C#N)cccc3O2)c1
InChIKey: XFZNIDCVSQYFLU-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition Assay: Assays are performed in 96-well format in a final volume of 60 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additionally, 2 μM of corticosterone and 50 units of CYP11B2 activity. Reactions are started by the addition of NADPH to 1 mM and allowed to proceed for 90 minutes at 37° C. Reactions are terminated by the addition of 60 μL of MeCN containing an internal standard for mass spectrometry. One hundred microliters are then transferred to a glass filter plate and centrifuged at 570×g for 5 minutes and the filtrate is collected. Reaction product aldosterone is quantified by mass spectrometry. To determine the assay blank value (0% activity), NADPH is omitted from some reactions.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 346.36, ALogP 1.85, HBA 7, HBD 0, PSA 98.51, QED 0.83
Compound (SMILES): CN(c1cccc(Cl)c1)c1cc(Cl)nc(OCCC(=O)O)n1
InChIKey: VVNDQZJLOTZKLW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Partial agonist activity at recombinant human RXR beta LBD (298 to 533 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 342.18, ALogP 3.4, HBA 5, HBD 1, PSA 75.55, QED 0.81
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)NC1(C(=O)Nc2cccc(C(F)(F)F)c2)CCCCC1
InChIKey: MACKILMKWMEVGF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 472.51, ALogP 5.37, HBA 2, HBD 4, PSA 86.02, QED 0.39
Compound (SMILES): CN1CCC[C@H]2[C@@H]3CCc4cc(OCCCN5CCCC5)ccc4[C@H]3CC[C@@]21C
InChIKey: VNBSAYRFSTXGPS-XPGKHFPBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from Sprague-Dawley rat cerebral cortex membrane Histamine H3 receptor assessed as inhibition constant incubated for 30 mins by scintillation counter
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 396.62, ALogP 5.09, HBA 3, HBD 0, PSA 15.71, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1
InChIKey: YGFLXBAEGDNZNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 504.59, ALogP 1.66, HBA 7, HBD 3, PSA 159.76, QED 0.36
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: UEQVXEFRAIHLCM-QPBVPUHFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 8.82 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1191.41
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)NC2CC2)c1O
InChIKey: MSDRGWXLAZULOO-VQTJNVASSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 397.56, ALogP 5.74, HBA 3, HBD 3, PSA 69.56, QED 0.39
Compound (SMILES): COc1cccc(Nc2cccc(Cl)c2-c2ccccc2)c1C(=O)O
InChIKey: YEKGJZULZAVVIY-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from N-terminal 6His-tagged full length FABP3 (unknown origin) expressed in Escherichia coli ER2566 assessed as inhibition constant preincubated with compound for 10 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based analysis
Measurement: Ki > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 353.81, ALogP 5.46, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): NC(=O)c1cc2ccc(OCc3ccc(S(N)(=O)=O)cc3)cc2oc1=O
InChIKey: COOYNHCRBYHLOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 374.37, ALogP 1.12, HBA 6, HBD 2, PSA 142.69, QED 0.64
Compound (SMILES): O=C(NCCCCNc1c2c(nc3ccccc13)CCCC2)Oc1ccc2cc[nH]c2c1
InChIKey: XMABALKLBVDHMN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 428.54, ALogP 5.58, HBA 4, HBD 3, PSA 79.04, QED 0.34
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3cc(F)ccc13)CCCC2)Oc1ccc2cc[nH]c2c1
InChIKey: WJHVUDTYEXHEQF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 43.11 nM (pChEMBL 7.369999885559082)
Descriptors: MW 474.58, ALogP 6.49, HBA 4, HBD 3, PSA 79.04, QED 0.24
Compound (SMILES): COc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OC(C)(C)C)cc2)cc1
InChIKey: VIFZEOAIVZEXOM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.43, ALogP 4.82, HBA 5, HBD 1, PSA 81.79, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C2CCCCC2)n(C)n1)B(O)O
InChIKey: QASZSUHJRJBQOC-HNNXBMFYSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human LMP2 beta-1i subunit using Ac-PAL-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 321.23
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)NC)c1O
InChIKey: RUWQQUUDBBSDHJ-ZWKOTPCHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 371.52, ALogP 5.21, HBA 3, HBD 3, PSA 69.56, QED 0.46
Compound (SMILES): Cn1cnnc1C[C@]1(c2cccc(-c3cc(C(F)(F)F)c[nH]c3=O)c2)C[C@H](C#N)C1
InChIKey: PRAGLZDOKMRNKO-UWELNFAVSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of cCbl (unknown origin) by TR-FRET assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 413.4, ALogP 3.6, HBA 5, HBD 1, PSA 87.36, QED 0.71
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C
InChIKey: AZTSWZHSKCVVBD-WXRQXTPFSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 3395.7
Compound (SMILES): FC(F)(F)c1ccc2c(c1)CC1(Cc3nnc([C@H]4CC[C@H](Oc5ccccn5)CC4)n3-2)OCCO1
InChIKey: ZFBCFFDWVVZONT-RUCARUNLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 486.49, ALogP 4.63, HBA 7, HBD 0, PSA 71.29, QED 0.54
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3cc(F)c(-c4ccc(N5CCC(N(C)C)CC5)nc4)cc3c21
InChIKey: CKORAFZQPJNRPN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 462.57, ALogP 4.2, HBA 7, HBD 0, PSA 59.19, QED 0.45
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3CC[C@H](N)CC3)c2n1
InChIKey: MCBQZMUJQGHNMD-IRJFHVNHSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 489.02, ALogP 5.04, HBA 7, HBD 2, PSA 98.72, QED 0.41
Compound (SMILES): O=C(CO)N1CC[C@]2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccn(C(F)F)n5)c4c3C2)C1
InChIKey: WXJAKMBSZUGJQA-NRFANRHFSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in dsDNA activated human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 469.32, ALogP 4.43, HBA 4, HBD 2, PSA 74.15, QED 0.6
Compound (SMILES): CCOc1c(OC)cc([N+](=O)[O-])cc1[C@@H]1N(C)C(=O)[C@H](C)N1C(=O)COc1ccc2ccc(OC)c(CC(=O)O)c2n1
InChIKey: WJTLNEHIFIWCDA-KUNJGFBQSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to N-terminal Avi-tagged biotinylated human Cbl-b (40 to 426 residues) expressed in Escherichia coli by SPR assay
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 582.57, ALogP 2.95, HBA 10, HBD 1, PSA 170.87, QED 0.26
Compound (SMILES): OCCN1CCC(n2cc(Nc3ncc(F)c(-c4ccc5nc(N6CCOCC6)ncc5c4)n3)cn2)CC1
InChIKey: AHQYMFOEOWUTJB-UHFFFAOYSA-N
Target: Myosin light chain kinase family member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YV6
Assay: Inhibition of MYLK4 (unknown origin) in presence of ATP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 519.59, ALogP 2.63, HBA 11, HBD 2, PSA 117.35, QED 0.38
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: NDRYSEKKAUQGGO-QPBVPUHFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 9.33 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1148.38
Compound (SMILES): CNC(=O)c1ncn2cc(-c3c(F)ccc(NS(=O)(=O)c4cc(F)cnc4C)c3F)ccc12
InChIKey: XZDFGGGCYBDMFZ-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Activation of GCN2 in HEK293 cells transfected with ATF4 response element preincubated for 30 mins followed by halofuginone addition and measured after 6 hrs by One-Glo reagent based plate reader assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 475.45, ALogP 3.28, HBA 6, HBD 2, PSA 105.46, QED 0.46
Compound (SMILES): O=C(NNC(=O)c1sc2cc(Cl)ccc2c1Cl)c1ccc([N+](=O)[O-])o1
InChIKey: PHMVXRKNBOTKIH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.2, ALogP 3.78, HBA 6, HBD 2, PSA 114.48, QED 0.51
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2CC2CCC(N3Cc4cc5c(cc4C3)C(=O)N(C3CCC(=O)NC3=O)C5=O)CC2)C1
InChIKey: NYSBJQXVHZZLDQ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to p300 (unknown origin) by fluorescence Polarization assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 819.91, ALogP 5.19, HBA 11, HBD 1, PSA 145.98, QED 0.25
Compound (SMILES): Clc1ccc(Nc2ncnc3ccc(-c4c[nH]c5ncccc45)cc23)c(Cl)c1
InChIKey: QXYFKTGMVYYJCJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.4365 nM (pChEMBL 9.359999656677246)
Descriptors: MW 406.28, ALogP 6.22, HBA 4, HBD 2, PSA 66.49, QED 0.37
Compound (SMILES): CN(CCC(=O)O)c1ncnc2ccc(-c3c[nH]c4ncccc34)cc12
InChIKey: HDTUCBZDYDOHAC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 347.38, ALogP 3.08, HBA 5, HBD 2, PSA 95, QED 0.58
Compound (SMILES): CN(C)CCC(=O)N[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: NUGIWHMVJZCTMX-STZQEDGTSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 509.05, ALogP 3.96, HBA 7, HBD 1, PSA 85.17, QED 0.52
Compound (SMILES): CCCCCCc1cn([C@H]2C[C@H]3C(=O)N[C@H](Cc4ccc5ccccc5c4)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)NCC(=O)N[C@H](C(N)=O)CCCCNC(=O)C[C@H](NC(=O)[C@H](CCCC)NC(C)=O)C(=O)N3C2)nn1
InChIKey: NBQIAPVXQDUVTH-DRJZQVMBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 9.92 nM (pChEMBL 8)
Descriptors: MW 1242.5
Compound (SMILES): COc1ccc2c(c1)nc(NCCCCNC(=O)CC(C)C)c1nnc(C)n12
InChIKey: NAPOLFVZKFHOBG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD2 expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by ITC analysis
Measurement: Kd = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 384.48, ALogP 2.95, HBA 7, HBD 2, PSA 93.44, QED 0.55
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](Nc4ncncc4C(=O)c4ccsc4)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: ULTOCOVWRCTJDQ-RLTFZFDCSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 = 6892 nM (pChEMBL 5.159999847412109)
Descriptors: MW 554.47, ALogP 3.82, HBA 9, HBD 4, PSA 134.25, QED 0.25
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1cc(F)c(F)cc1CN3
InChIKey: ZKCWYMOGNNWACW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25NCK using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 499.61, ALogP 4.51, HBA 8, HBD 2, PSA 79.61, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: SGYLHEPWJLCPSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA II assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydrase assay method
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 430.51, ALogP 2.53, HBA 7, HBD 2, PSA 124.27, QED 0.55
Compound (SMILES): COc1ccc(Nc2ncnc3ccc(-c4c[nH]c5ncccc45)cc23)c(F)c1
InChIKey: JWEJSOFKTOSBBW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.3236 nM (pChEMBL 9.489999771118164)
Descriptors: MW 385.4, ALogP 5.06, HBA 5, HBD 2, PSA 75.72, QED 0.45
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)N(C(=O)OCc3cccnc3)C[C@@H]21
InChIKey: PJSLWFCPNUYXSE-ATIWLJMLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro transfected in HEK293T/17 cells co-expressing GFP incubated for 3 days by flow cytometry
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 425.49, ALogP 1.21, HBA 6, HBD 2, PSA 124.42, QED 0.71
Compound (SMILES): Cc1c(-c2cncc(-c3ccnc4nc[nH]c34)c2)cnn1C
InChIKey: LZTFNATYSDVVJS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) expressed in Escherichia coli BL21 (DE3) at 1:1 protein:compound ratio by MST assay
Measurement: Kd = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 290.33, ALogP 2.73, HBA 5, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): C=CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: IXZLFSQTSDLFDU-ZEQRLZLVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) using Z-Leu-Arg-AMC fluorometric dipeptide as substrate peincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 26040.17 nM (pChEMBL 4.579999923706055)
Descriptors: MW 460.58, ALogP 3.23, HBA 3, HBD 4, PSA 103.09, QED 0.33
Compound (SMILES): COCc1ccc(-c2ccc3ncc4c(c3c2)n([C@@H]2CCOCC2(C)C)c(=O)n4C)cn1
InChIKey: SYYKNMAYZDJNLK-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.52, ALogP 4.08, HBA 7, HBD 0, PSA 71.17, QED 0.49
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)CCC(=O)Oc2cc(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc2OC)cc1)c1ccccc1
InChIKey: BCXRUIWAQYILRO-SMWXEBSISA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ERbeta (unknown origin) by renilla luciferase assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 771.91, ALogP 9.19, HBA 9, HBD 1, PSA 112.99, QED 0.05
Compound (SMILES): COC(=O)[C@H](NC(=O)c1cn(CCCCCF)c2ccccc12)C(C)(C)C
InChIKey: CHSUEEBESACQDV-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 376.47, ALogP 4.1, HBA 4, HBD 1, PSA 60.33, QED 0.56
Compound (SMILES): COc1cccc(-c2c(NC(=O)/C=C/[C@H]3CCCN3C)ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)c1
InChIKey: HJPASCBASAXJFI-SCUOOLIXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (Try1023) peptide substrate measured after 180 mins
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 638.14, ALogP 8.01, HBA 7, HBD 2, PSA 88.61, QED 0.15
Compound (SMILES): CS(=O)(=O)N1CCC([S+]([O-])c2cncnc2Nc2ccc(F)cc2)CC1
InChIKey: VSLZLJZCHAHRMK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P15539
Assay: Inhibition of mouse CYP11B2 expressed in HEK293-A cells using deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 1764 nM (pChEMBL 5.75)
Descriptors: MW 398.49, ALogP 1.89, HBA 6, HBD 1, PSA 98.25, QED 0.77
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(Br)cc1)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: XXHRMGWALAVFNP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.34, ALogP 2.02, HBA 6, HBD 2, PSA 110.16, QED 0.58
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)n(-c2ccc(Br)cc2)n1
InChIKey: MNEYXAMOLUXCLW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) G595R mutant using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 610.52, ALogP 7.59, HBA 6, HBD 5, PSA 128.34, QED 0.13
Compound (SMILES): Cc1cccc2c1S(=O)(=O)NCC2C
InChIKey: AEXJCGSRHUNKMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 211.29, ALogP 1.39, HBA 2, HBD 1, PSA 46.17, QED 0.7
Compound (SMILES): COc1ccc2c(OC)cc(C(=O)Nc3cc(B(O)O)cc(C(=O)N[C@@H]4CCCOC4)c3)nc2c1
InChIKey: MRPGRZWGDIQVPS-MRXNPFEDSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 479.3
Compound (SMILES): CC(=O)C1=C(C)NC(=S)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: FCQWLTTZOKKYDM-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 phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 325.42, ALogP 0.72, HBA 4, HBD 3, PSA 101.29, QED 0.71
Compound (SMILES): COc1c[nH]c(=O)c(-c2cccc([C@]3(c4nncn4C)C[C@@H](C)C3)c2)c1
InChIKey: IKZNRYFCXKGBFT-NXHRWCDGSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of cCbl (unknown origin) by TR-FRET assay
Measurement: IC50 = 11580 nM (pChEMBL 4.940000057220459)
Descriptors: MW 350.42, ALogP 2.9, HBA 5, HBD 1, PSA 72.8, QED 0.79
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1cn(CCCCCF)c2ccccc12)C(C)C
InChIKey: JFXASAFVUQVGEW-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at HA-tagged human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 362.45, ALogP 3.71, HBA 4, HBD 1, PSA 60.33, QED 0.55
Compound (SMILES): O=C1[C@H](c2cccc(F)c2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2nnc3ccccc32)CC1
InChIKey: ZYBYLXKHKPMAIL-CLJLJLNGSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat MAGL expressed in human HeLa cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 30 mins by scintillation counting analysis
Measurement: IC50 = 592.3 nM (pChEMBL 6.230000019073486)
Descriptors: MW 513.53, ALogP 4.1, HBA 7, HBD 0, PSA 89.79, QED 0.38
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)s1
InChIKey: GIVJRGHKJJXCHB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 416.29, ALogP 5.93, HBA 4, HBD 1, PSA 59.3, QED 0.42
Compound (SMILES): Nc1nc(N)c(C(C[N+](=O)[O-])c2csc3ccccc23)c(N)n1
InChIKey: IXRGNGUAMQRCES-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.37, ALogP 1.85, HBA 8, HBD 3, PSA 146.98, QED 0.49
Compound (SMILES): C[C@@H](c1cccc(OC(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)c1)N(C)C
InChIKey: GZEIOWXWYOGVNU-FQEVSTJZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 43.45 nM (pChEMBL 7.360000133514404)
Descriptors: MW 460.62, ALogP 5.72, HBA 5, HBD 2, PSA 66.49, QED 0.4
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1-c1cnn(Cc3ccccc3)c1)NC(=O)C2=C(C)C
InChIKey: UDICLWMUTIQMIP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 1057 nM (pChEMBL 5.980000019073486)
Descriptors: MW 514.61, ALogP 5.15, HBA 6, HBD 2, PSA 102.32, QED 0.33
Compound (SMILES): Cc1nn(C(C)c2nn(-c3cccnc3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: ICFOOSWVNDGDND-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.87, ALogP 3.71, HBA 8, HBD 1, PSA 100.33, QED 0.49