lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Cc2ccc(F)cc2)c(=O)n(CC(=O)Nc2ccc(Br)cc2[N+](=O)[O-])n1
InChIKey: JKWPFDFOZUAWQF-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.27, ALogP 3.59, HBA 6, HBD 1, PSA 107.13, QED 0.43
Compound (SMILES): CS(=O)(=O)Oc1ccc(NC(=O)C2CCCCC2)cc1
InChIKey: BWQNRIJGJGJDPS-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and further incubated for 15 mins by colorimetric method
Measurement: IC50 = 1354 nM (pChEMBL 5.869999885559082)
Descriptors: MW 297.38, ALogP 2.54, HBA 4, HBD 1, PSA 72.47, QED 0.87
Compound (SMILES): NC(=O)[C@H](CCC1CCCCC1)NC(=O)c1cnc(CNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)s1
InChIKey: OZSRPJRYPIWTHB-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 9890 nM (pChEMBL 5)
Descriptors: MW 562.62, ALogP 4.22, HBA 7, HBD 3, PSA 132, QED 0.34
Compound (SMILES): CCOc1cccc2cc(-c3ccc(OC)cc3OC)c(=O)oc12
InChIKey: CONGKYOGCOJOMB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 326.35, ALogP 3.88, HBA 5, HBD 0, PSA 57.9, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QPYPXXONLIBEHQ-IYFUSNTASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 0.2399 nM (pChEMBL 9.619999885559082)
Descriptors: MW 802.03, ALogP 2.83, HBA 9, HBD 5, PSA 189.52, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: YJFSDKQZLFYNTF-MXGZSICKSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-URP or human [125I[-urotensin-2 from human urotensin 2 receptor expressed in HEK293 or CHOK1 cells after 2 hrs by gamma-counting assay
Measurement: Ki = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 1075.28
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3c4ccccc4C[C@@H]3C)c2C)n1
InChIKey: KUYOPLQVLCKMMI-LBPRGKRZSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 349.39, ALogP 2.16, HBA 5, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCCCCCCC(=O)NO
InChIKey: PTVNFJFTCMFJGK-ZRDIBKRKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 487.55, ALogP 4.45, HBA 8, HBD 2, PSA 112.55, QED 0.12
Compound (SMILES): CCC1(C#N)CCN(C(=O)c2cnn(-c3nn4c(F)ccc4c(=O)[nH]3)c2C)CC1
InChIKey: GSTDKMXWCIRRFB-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 397.41, ALogP 1.81, HBA 7, HBD 1, PSA 112.08, QED 0.72
Compound (SMILES): CS(=O)(=O)N1CCCC(NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNc3ncnc4c3nnn4-c3ccccc3)cc2)C1
InChIKey: JINDDPNTLQVRRX-ACEFPKFPSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: NanoBRET (SGC-Frankfurt) (DDR2)
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 673.84, ALogP 3.82, HBA 10, HBD 3, PSA 164.1, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)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(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)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(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: FTAMKPDLWNLXFZ-LIUYBVKWSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP-2 receptor expressed in CHO-K1 cells assessed as cAMP induction by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 3909.5
Compound (SMILES): Nc1ncnc2c1c(Sc1ccc3c(c1)CCC3)nn2[C@H]1C[C@H](O)[C@H](COS(N)(=O)=O)O1
InChIKey: RJMHDSDUKCLGLF-SOUVJXGZSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 478.56, ALogP 0.92, HBA 11, HBD 3, PSA 168.47, QED 0.46
Compound (SMILES): CC1(C)CCN(S(=O)(=O)c2cc(NC(=O)CN3C(=O)CNC3=O)ccc2Cl)C1
InChIKey: WRBJHQRBIRHVEF-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR2 (424 to 543 residue) (unknown origin) measured after 15 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.9, ALogP 1.25, HBA 5, HBD 2, PSA 115.89, QED 0.68
Compound (SMILES): N#CC1(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)C4(CC4)NC5=O)n3)cc2)CCOCC1
InChIKey: HLWXCFHOBZPNKD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 437.5, ALogP 3.7, HBA 6, HBD 2, PSA 113.92, QED 0.65
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)CCSC(N)=N1
InChIKey: BXIRVKRXOFHZBJ-KRWDZBQOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate by fluorescence assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 393.42, ALogP 2.84, HBA 7, HBD 2, PSA 102.49, QED 0.81
Compound (SMILES): COc1ccc(-c2c(Nc3ccccn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: QWJFOXJMIHKFKS-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 485.55, ALogP 6.17, HBA 6, HBD 2, PSA 84.31, QED 0.29
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: BZIIEMYKPCRCAT-KKFDQILXSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 706.8, ALogP -3.16, HBA 9, HBD 9, PSA 285.32, QED 0.07
Compound (SMILES): COC(=O)N[C@H]1CCC[C@@H]1[C@](C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1
InChIKey: KBTYQWIXHSZION-GSBZAIBZSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 511.67, ALogP 4.69, HBA 6, HBD 1, PSA 92.39, QED 0.58
Compound (SMILES): COc1cccc(NCc2ccc(Oc3c(N)cccc3Cl)cc2)c1
InChIKey: XQQWLYKHCORLFB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 354.84, ALogP 5.34, HBA 4, HBD 2, PSA 56.51, QED 0.59
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)N[C@H]3CCN(c4ccnc(NC)n4)C3)cc2C(F)(F)F)CC1
InChIKey: MSMMOWGLNAZZPB-IBGZPJMESA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in IFN-gamma-induced human HCT116 cells assessed as suppression of STAT1 phosphorylation at serine727 residue incubated for 24 hrs by infrared scanning analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 506.58, ALogP 3.08, HBA 7, HBD 3, PSA 88.66, QED 0.53
Compound (SMILES): CNC(=O)c1cnc2ccc(-c3cccnc3)cc2c1N[C@H](C)c1ccc(Cl)cc1
InChIKey: USODXZBLBBUKBV-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as reduction in Chk1 phosphorylation at Ser-345 residue after 60 mins in presence of 4-nitroquinoline-1-oxide by Hoechst 33258 staining based plate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.91, ALogP 5.48, HBA 4, HBD 2, PSA 66.91, QED 0.45
Compound (SMILES): Clc1ccc(/C=N/C2CCN(Cc3ccccc3)CC2)c(Cl)c1
InChIKey: KKXQSDTWYAMGIF-LPYMAVHISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine iodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 347.29, ALogP 5.08, HBA 2, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CCN(C)C(=O)c1cnn(-c2nc(C)cc(=O)[nH]2)c1C
InChIKey: RPGTUUKOHRUBKE-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 275.31, ALogP 0.66, HBA 5, HBD 1, PSA 83.88, QED 0.89
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)C2(C(=O)O)CCCC2)cc1
InChIKey: DBPVSOIMENTEEP-MRXNPFEDSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 499.56, ALogP 3.89, HBA 6, HBD 2, PSA 118.36, QED 0.51
Compound (SMILES): CCN(C)CCCCOc1ccc2c(=O)c(-c3ccc(OCCN4CCCCC4)cc3)coc2c1
InChIKey: IKMDZEDNWBNJNC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human H3R expressed in methylhistamine-induced human H3-bla U2OS cells incubated for 30 mins by beta-lactamase complementation technology
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 478.63, ALogP 5.44, HBA 6, HBD 0, PSA 55.15, QED 0.32
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccccn3)cc12
InChIKey: SABWVCVUBAMCIM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPAR green tracer ligand from recombinant GST-tagged PPARgamma ligand binding domain (unknown origin) incubated for 4 hrs by competitive fluorescence polarization binding assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 489.58, ALogP 6, HBA 4, HBD 2, PSA 84.22, QED 0.29
Compound (SMILES): CC(C)(C)Cc1nsc2cc(Nc3n[nH]c4nccnc34)cnc12
InChIKey: VATJPQOQBFXIKB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 339.43, ALogP 3.69, HBA 7, HBD 2, PSA 92.27, QED 0.59
Compound (SMILES): O=c1oc2ccccc2c2nn(CN3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)cc12
InChIKey: KVWLBPLTPPEIPO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using diC8-PI(4,5)P2 as substrate incubated for 3 hrs in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 469.48, ALogP 2.01, HBA 9, HBD 0, PSA 131.79, QED 0.25
Compound (SMILES): Cc1c(C(=O)N2CCCC(C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: FHWRHVPLEMUUOM-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 408.38, ALogP 2.32, HBA 6, HBD 1, PSA 88.29, QED 0.71
Compound (SMILES): [O-][S+](Cc1cncs1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: UNTYRKADMROVJO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of wild type human NET expressed in HEK293 cells assessed as inhibition of [3H]-MPP+ reuptake preincubated for 5 mins followed by [3H]MPP+ addition and measured after 3 mins by liquid scintillation counting analysis
Measurement: IC50 = 45490 nM (pChEMBL 4.340000152587891)
Descriptors: MW 382.34, ALogP 5.49, HBA 3, HBD 0, PSA 35.95, QED 0.55
Compound (SMILES): Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nc2[nH]ccc2c(=O)[nH]1
InChIKey: CSKGADMPUGQDEH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 409.37, ALogP 1.07, HBA 6, HBD 2, PSA 102.91, QED 0.67
Compound (SMILES): COc1ccc2c(c1OC)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: HCXDSTXYBRCIQC-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2 long receptor (unknown origin) transfected in human HEK293T cells assessed as increase in cAMP accumulation incubated for 2 hrs by cAMP Glo-sensor assay
Measurement: EC50 = 1913 nM (pChEMBL 5.71999979019165)
Descriptors: MW 295.38, ALogP 3.46, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(C5(C)CC5)c(NC5(C)CC5)nc34)[nH]c21
InChIKey: WPKXXVMGORDACP-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues preincubated for 30 mins followed by biotinylated BAD addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 403.49, ALogP 3.67, HBA 5, HBD 3, PSA 91.81, QED 0.62
Compound (SMILES): CN[C@H]1CN(c2cc(F)c(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2F)C[C@H]1F
InChIKey: SQZSNZZALOBTRY-SJORKVTESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 463.53, ALogP 3.18, HBA 6, HBD 3, PSA 83.28, QED 0.52
Compound (SMILES): Cc1cccc(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)c1
InChIKey: VCHSTNXFNJXQBW-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 15 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 340.4, ALogP 2.77, HBA 3, HBD 2, PSA 75.27, QED 0.72
Compound (SMILES): CCC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: NVYSKMXHCGBBQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) transfected in human 293T cells co-transfected with GFP-fused PKCtheta assessed as reduction in PKCtheta phosphorylation by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 464.37, ALogP 5.43, HBA 6, HBD 2, PSA 77.99, QED 0.48
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnc(NCC(C)(C)O)c3)cc2)c1
InChIKey: JXFKQDKAFYHLDD-QGZVFWFLSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of GST-fused human recombinant ROCK2 (11 to 552 residues) expressed in Spodoptera frugiperda insect cells using STK S2 peptide substrate and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 419.53, ALogP 4.43, HBA 5, HBD 3, PSA 83.48, QED 0.5
Compound (SMILES): CCc1cccc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)ccc23)c1
InChIKey: CECBCDWYPSYRMO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.45, ALogP 3.1, HBA 4, HBD 1, PSA 68.17, QED 0.78
Compound (SMILES): COc1ccc(-c2nc(N)nc3c2CCCC3)cc1
InChIKey: WARHFNFQHZESGO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at recombinant human Gi-coupled H3 receptor expressed in HEK293T cells assessed as reduction in histamine-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 to 15 followed by histamine addition for 10 mins and subsequent forskolin-stimulation by Glo-sensor assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 255.32, ALogP 2.61, HBA 4, HBD 1, PSA 61.03, QED 0.9
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(-c3noc(=S)[nH]3)c2)nc1OCC1CCCO1
InChIKey: YLJHCAFDKWQJPI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [125I]-ET-1 from human ETB receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 649.71, ALogP 5.11, HBA 13, HBD 2, PSA 176.47, QED 0.18
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2CC1CCCC1
InChIKey: PULGOWRVLDMJOE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 histone methyltransferase activity of EZH1/EED/SUZ12/RBBP4/AEBP2 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 609.82, ALogP 5.7, HBA 7, HBD 2, PSA 99.15, QED 0.24
Compound (SMILES): COc1cccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(Cl)c(Cl)c2)c1
InChIKey: FNIAXWJVSPYSER-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by flow cytometry
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 451.35, ALogP 6.27, HBA 2, HBD 1, PSA 45.33, QED 0.4
Compound (SMILES): O=c1n(CCO)c2cnc(-c3cnc4ccc(F)cn34)nc2n1C1CCOCC1
InChIKey: PHYQLBPRWUNVCN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 398.4, ALogP 1.39, HBA 9, HBD 1, PSA 99.47, QED 0.56
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OCC1CC1(F)F
InChIKey: SJYAHOJSKFWDFR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of thermofluor from human recombinant N-terminal TEV cleavage site-fused-His-tagged RORgammat LBD expressed in Escherichia coli assessed as equilibrium binding constants by fluorescence-based thermal shift assay
Measurement: Kd = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 515.95, ALogP 4.36, HBA 8, HBD 1, PSA 95.18, QED 0.39
Compound (SMILES): Cc1c(C(=O)N2CCc3ccccc3C2)cnn1-c1nc(C(F)(F)F)cc(=O)[nH]1
InChIKey: INJAKIHRCQGEHZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 403.36, ALogP 2.48, HBA 5, HBD 1, PSA 83.88, QED 0.71
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1
InChIKey: HQPYHGXLGJSYMM-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expressed in mouse NS0 cells using cadaverine hydrochloride as substrate preincubated for 20 mins followed by substrate addition by ROS-Glo assay
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 408.53, ALogP 2.51, HBA 7, HBD 1, PSA 107.19, QED 0.69
Compound (SMILES): COc1ccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2NC(=O)c2cccc(OC)c2)cc1
InChIKey: OQWJEPMOTPNIHU-UHFFFAOYSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Inhibition of human DAPK1 (1 to 363 residues) using KKLNRTLSFAEPG as substrate after 120 mins in presence of 10 uM [gamma-33P]-ATP by filtration method
Measurement: IC50 = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 527.58, ALogP 5.12, HBA 9, HBD 2, PSA 107.07, QED 0.31
Compound (SMILES): O=C(NC1=NN(c2ccc(Cl)c(Cl)c2)CC1)c1cncnc1
InChIKey: KBDSSJUSDVQOHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Displacement of Myr-GQQPGKVLGDQRRPSL(K-TAMRA)G-amide from N-terminal-truncated human c-ABL D382N mutant (46 to 534 residues) after 30 mins by fluorescence polarization binding assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 336.18, ALogP 2.74, HBA 5, HBD 1, PSA 70.48, QED 0.92
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: LZBITNZWZYYYJP-MXGZSICKSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-URP or human [125I[-urotensin-2 from human urotensin 2 receptor expressed in HEK293 or CHOK1 cells after 2 hrs by gamma-counting assay
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1075.28
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)C(C)(C)NC4=O)c2)cc1
InChIKey: DLNYPZZYEWFRNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 462.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.39, QED 0.6
Compound (SMILES): CCCCc1nc(Cl)c(CNC(=O)C(CS)CCC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: BXEKJAAOIPQIDR-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP (unknown origin) preincubated for 10 mins followed by fluorogenic substrate addition and measured after 20 mins by fluorescence assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 556.17, ALogP 6.89, HBA 5, HBD 3, PSA 84.22, QED 0.19
Compound (SMILES): O=C(CCCCC(=O)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O)NCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: UOIGFVBHULUDBF-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotinylated Bim peptide (81 to 106 residues) binding to His-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) cells preincubated for 1 hr followed by biotinylated Bim peptide addition measured after 2 hrs by ELISA
Measurement: IC50 = 10020 nM (pChEMBL 5)
Descriptors: MW 881.81, ALogP 5.44, HBA 10, HBD 4, PSA 191.16, QED 0.08
Compound (SMILES): COc1ccc(C)c2c1C(=O)O[C@@H](C)C2
InChIKey: PUHAIJJCXSKQQD-QMMMGPOBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 206.24, ALogP 2.11, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): Cn1c(Nc2ccccc2)nc2ccc(-c3cnc4c(NCC5CC5)cc(Cl)nn34)cc21
InChIKey: APBYJKKXNBODGN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) autophosphorylation at S724 after 25 mins in presence of ATP by dissociation-enhanced lanthanide fluorescence immunoassay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 443.94, ALogP 5.5, HBA 7, HBD 2, PSA 72.07, QED 0.36
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(C)(=O)=O)ccc3Nc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
InChIKey: SYQXWMGRKFNROA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD1 (57 to 168) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 492.6, ALogP 4.05, HBA 6, HBD 3, PSA 113.06, QED 0.38
Compound (SMILES): Fc1ccc(/C=N/C2CCN(Cc3ccccc3)CC2)c(F)c1
InChIKey: ANHVBBGBJUVDKT-LPYMAVHISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine iodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 314.38, ALogP 4.05, HBA 2, HBD 0, PSA 15.6, QED 0.78
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2
InChIKey: MMXVCJZOSNTZOU-ZJNRKIDTSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human C-terminal His8-tagged IDH1 R132H mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumption using alpha-ketoglutarate as substrate preincubated for 60 mins followed by substrate addition measured for 60 mins in presence of NADPH by diaphorase/resazurin-based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 490.46, ALogP 4.64, HBA 7, HBD 1, PSA 85.17, QED 0.53
Compound (SMILES): CCNS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCC/C4=N\O)c2)cc1
InChIKey: PZWGUASGFULFOR-HPNDGRJYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 436.54, ALogP 3.81, HBA 6, HBD 3, PSA 117.67, QED 0.42
Compound (SMILES): COc1cc(NC(=O)[C@@H](Cc2ccccc2)NC2=C/C(=N/O)c3ccccc3C2=O)cc(OC)c1
InChIKey: BTNMSAUAXSTYIU-QGCFADIRSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to recombinant human IDO1 assessed as equilibrium dissociation constant by SPR assay
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 471.51, ALogP 3.8, HBA 7, HBD 3, PSA 109.25, QED 0.34
Compound (SMILES): CC(C)c1cc(-c2cccc(NC(=O)c3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)c2)[nH]n1
InChIKey: LBPACMVSPCBJSN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 471.53, ALogP 5.22, HBA 4, HBD 2, PSA 64.26, QED 0.54
Compound (SMILES): CCc1cc(CCNC(=O)c2sc3nc(C)ccc3c2N)ccc1N1CCNCC1
InChIKey: JCDJTKAVVRDFIY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.59, ALogP 3.13, HBA 6, HBD 3, PSA 83.28, QED 0.57
Compound (SMILES): Cc1ccc(CN2C(=O)/C(=N\c3ccc(NC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)c3cc(Cl)ccc32)cc1
InChIKey: XDQZWUFEYKEEQK-MXNGAVTRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 6147.9 nM (pChEMBL 5.210000038146973)
Descriptors: MW 574.06, ALogP 5.61, HBA 5, HBD 3, PSA 133.96, QED 0.28
Compound (SMILES): O=C(CCCCn1cc(Nc2ncc(Cl)c(Nc3ccc(F)cc3)n2)cn1)NO
InChIKey: BOTYCIDCULWABO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 419.85, ALogP 3.63, HBA 8, HBD 4, PSA 116.99, QED 0.24
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: LZEMTIAYLKCDHP-NFGXINMFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 756.6, ALogP -0.02, HBA 7, HBD 6, PSA 222.47, QED 0.12
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(CN2CCOCC2)cc1C
InChIKey: PVWALIIZFWUSOA-NGYIUDBNSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 879.92, ALogP 3.22, HBA 13, HBD 6, PSA 280.65, QED 0.03
Compound (SMILES): O=C1C[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCCC(=O)[C@@H]2CO2)N1
InChIKey: TUJYSRGFWBQJNM-QUBFWBSFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of recombinant mouse HDAC6 expressed in HEK293 cells using [3H]acetyl histone as substrate measured after 15 mins by liquid scintillation counting method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 602.73, ALogP 2.24, HBA 6, HBD 3, PSA 137.21, QED 0.27
Compound (SMILES): N#Cc1cccc(CN(c2ccc([N+](=O)[O-])c(Br)c2)n2cnnc2)c1
InChIKey: VYLXATYHRBWVGM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-trifluoromethylcoumarin as substrate incubated for 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 399.21, ALogP 3.29, HBA 7, HBD 0, PSA 100.88, QED 0.48
Compound (SMILES): COc1ncc(-c2cc(OCCCCN(C)c3ncc(C(=O)NO)cn3)c3ncnc(C)c3c2)cc1F
InChIKey: AJHSJKHMZZNATQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using PIP2 as substrate incubated for 1 hr by kinase-glo assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 507.53, ALogP 3.35, HBA 10, HBD 2, PSA 135.48, QED 0.19
Compound (SMILES): COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(Cl)c(Cl)c2)cc1OC
InChIKey: BMRWUKOSTIFBRE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcein AM efflux pre-incubated for 30 mins before calcein AM addition and measured for 60 mins by microplate reader analysis relative to control
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 481.38, ALogP 6.28, HBA 3, HBD 1, PSA 54.56, QED 0.37
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(OCCCCOc4ccc5c(c4)NC(=O)CC5)ccc3OC[C@H]21
InChIKey: CCLFPDYNKMPZJO-SHQCIBLASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D3 receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 466.58, ALogP 4.35, HBA 6, HBD 1, PSA 69.26, QED 0.55
Compound (SMILES): CCCCNn1nnc2ccccc21
InChIKey: XSOCNEKYPHFADF-UHFFFAOYSA-N
Target: Cytochrome P450 4Z1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W10
Assay: Inhibition of CYP4Z1 (unknown origin) in human HepG2 cell membranes transduced with lentiviral vector using luciferin-benzyl ether as substrate preincubated with NADPH for 30 mins followed by substrate addition and measured after 10 mins by P450-glo luciferase based luminescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 190.25, ALogP 1.77, HBA 4, HBD 1, PSA 42.74, QED 0.75
Compound (SMILES): CN(C)c1ccc(C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: QSJWHLQITDTDHF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 384.5, ALogP 3.84, HBA 4, HBD 1, PSA 43.78, QED 0.74
Compound (SMILES): CN1CCC(CNc2cc(Cl)nn3c(-c4ccc5[nH]ncc5c4)cnc23)CC1
InChIKey: RRIZBMJJMFKISE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Displacement for LanthaScreen tracer from dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) ATP binding site KEN domain after 60 mins by FRET assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 395.9, ALogP 3.68, HBA 6, HBD 2, PSA 74.14, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)NCCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1)NO
InChIKey: HHDQWMHNXRESPD-FMIVXFBMSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 in human HeLa nuclear extract using Boc-Lys(acetyl)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 488.48, ALogP 0.86, HBA 9, HBD 3, PSA 174.77, QED 0.12
Compound (SMILES): Cc1c(NC(=O)c2noc3c2CCSc2ccccc2-3)c(=O)n(-c2ccccc2)n1C
InChIKey: LVSWTEUUUJCQPN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAU4
Assay: Inhibition of SMURF2 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 432.51, ALogP 4.04, HBA 7, HBD 1, PSA 82.06, QED 0.53
Compound (SMILES): Cc1c(C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cnn1-c1nn2c(F)ccc2c(=O)[nH]1
InChIKey: OFSFKKVNWINCMB-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 459.49, ALogP 3.16, HBA 6, HBD 2, PSA 104.08, QED 0.43
Compound (SMILES): Cc1c(C(=O)N2CCc3ccccc3C2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: SWWGSIATQGELOJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 391.46, ALogP 2.68, HBA 6, HBD 1, PSA 83.88, QED 0.57
Compound (SMILES): CO[C@@H](C)c1c(Nc2ccc([C@H](N(C)C(=O)C3CCS(=O)(=O)CC3)C(F)(F)F)cc2)cnc2cc(Cl)nn12
InChIKey: NVGROBHDOYRPAN-FPTDNZKUSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Affinity Biochemical interaction (TR-FRET assay (high salt)) EUB0000239b MALT1
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 574.03, ALogP 4.72, HBA 8, HBD 1, PSA 105.9, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: QVPADJHAJFSFLS-CJRHXHJGSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 3819.28
Compound (SMILES): CC(C)(C)Cc1nsc2cc(Nc3n[nH]c4ncccc34)ccc12
InChIKey: KQTOCADHGQZATM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 337.45, ALogP 4.9, HBA 5, HBD 2, PSA 66.49, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: QPEUEORJEDJUHX-SKRZGDQJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-CCK-8 from human CCK2R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 1887.18
Compound (SMILES): CC1(C2CC2)NC(=O)N(CC(=O)Nc2ccc(C(F)(F)F)c(S(=O)(=O)N3CCCCC3)c2)C1=O
InChIKey: YEFMHVVTDOGSGL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 502.52, ALogP 2.54, HBA 5, HBD 2, PSA 115.89, QED 0.58
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2nnn[nH]2)c1
InChIKey: DOOVIBPJZUVYJV-OAHLLOKOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 403.44, ALogP 0.71, HBA 7, HBD 4, PSA 153.2, QED 0.13
Compound (SMILES): CC[C@H](Nc1c(-c2nc3cc(C)c(N4CCOCC4)cc3[nH]2)c(=O)[nH]c2cn(C)nc12)c1ncccn1
InChIKey: AXUOMYZODFGYOS-INIZCTEOSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 V555M mutant using FL-peptide substrate measured after 45 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 0.2645 nM (pChEMBL 9.579999923706055)
Descriptors: MW 499.58, ALogP 3.3, HBA 9, HBD 3, PSA 129.64, QED 0.32
Compound (SMILES): Cc1c(C(=O)N2C[C@H]3CCC[C@@H](C2)C3CC(F)(F)F)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: WYFFDCABSFQCJG-YIONKMFJSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 448.45, ALogP 2.96, HBA 6, HBD 1, PSA 88.29, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
InChIKey: CWEOUAFPMSHCJS-KMTZNVDJSA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Displacement of TAMRA-AAG-SLQLPILHHAYLPSIGGV from recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells by fluorescence polarization assay
Measurement: Ki = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 1905.26
Compound (SMILES): Cc1c(C(=O)N2CCN(C3CC(F)(F)C3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: QIPVPLPKRDKIBQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 417.42, ALogP 1.07, HBA 7, HBD 1, PSA 91.53, QED 0.69
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(P(=O)(O)O)c(OCC)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: GDZOBEGQOKRBQQ-DENIHFKCSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 564.58, ALogP 2.58, HBA 7, HBD 5, PSA 178.39, QED 0.05
Compound (SMILES): Cc1c(C(=O)N2c3ccccc3C[C@@H]2C)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: GXDGYNVUVVWKTI-NSHDSACASA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 391.46, ALogP 3.07, HBA 6, HBD 1, PSA 83.88, QED 0.57
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1cn(C(=O)OC)c2ccccc12)NC(=O)[C@@H](CC(C)(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)[O-].[Na+]
InChIKey: QCVIFBRTTLMEOV-YPKROFLLSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET-1 from ET-A receptor in human SK-N-MC cells incubated for 4 hrs by gamma counting method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 641.81, ALogP 4.82, HBA 7, HBD 4, PSA 159.07, QED 0.26
Compound (SMILES): O=C(/C=C(\O)C(=O)O)/C=C/c1ccc(NC(=O)c2cccc3ccccc23)cc1
InChIKey: OJNZEZBFRGRPKQ-IXDZKQDKSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 387.39, ALogP 4.2, HBA 4, HBD 3, PSA 103.7, QED 0.43
Compound (SMILES): CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cc(F)cnc3Nc3cc(F)c(N4C[C@@H]5C[C@H]4CO5)cc32)CC1
InChIKey: CHNWNUVCJSDKKR-FIRPJDEBSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) by kinase-Glo luminescent assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 498.57, ALogP 4.91, HBA 6, HBD 1, PSA 66.93, QED 0.65
Compound (SMILES): O=C(NN=C1CCCCC1)c1cc2ccccc2cc1O
InChIKey: HEDXCCXRAATJCX-UHFFFAOYSA-N
Target: N-glycosylase/DNA lyase (SINGLE PROTEIN), Homo sapiens
UniProt: O15527
Assay: Inhibition of human OGG1 incubated for 30 mins using 8-oxo-Gua-containing substrate by TAMRA fluorescence-based assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 282.34, ALogP 3.6, HBA 3, HBD 2, PSA 61.69, QED 0.83