lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1ccc(CNC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: VPJWBOIPVPZUJL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 309.41, ALogP 4.12, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)Nc2ccccc2-c2nnn(-c3ccc(OC)cc3)n2)cc1
InChIKey: ZSDTXQAQHNOURO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 10 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 416.44, ALogP 3.99, HBA 7, HBD 2, PSA 103.19, QED 0.49
Compound (SMILES): NC1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CC1
InChIKey: SAUMCBNMXFSRFP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain using coumarin and fluorescein-labeled ser/thr19 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 383.89, ALogP 3.55, HBA 6, HBD 3, PSA 95.75, QED 0.64
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ccc(-c2cccc(C(=O)O)c2)cc1NC(=O)Nc1ccc(OC(F)F)cc1
InChIKey: LWVYKOVAVFDILS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production preincubated with cells followed by IFN-gamma addition measured after 20 hrs
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 546.57, ALogP 8.39, HBA 4, HBD 3, PSA 96.89, QED 0.21
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCc2oc(-c3ccc(F)cn3)nc2C1
InChIKey: NDGRRHNDADEMFM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 2 mins followed glutamate addition measured by fluorescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 341.32, ALogP 3.21, HBA 4, HBD 0, PSA 59.23, QED 0.72
Compound (SMILES): [O-][S+](Cc1csc(Br)c1)C(c1ccccc1)c1ccccc1
InChIKey: BRKDYZUSMSWECA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of re-uptake of [3H]-dopamine at human DAT expressed in HEK293 cells preincubated for 5 mins followed by [3H]-dopamine addition measured after 1 min by liquid scintillation counting
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 391.36, ALogP 5.55, HBA 2, HBD 0, PSA 23.06, QED 0.52
Compound (SMILES): COc1cccc(-n2nnc(-c3ccccc3NC(=O)Nc3ccc(N=C=S)cc3)n2)c1
InChIKey: GJJVSOUFGJBHNF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 10 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 443.49, ALogP 4.72, HBA 8, HBD 2, PSA 106.32, QED 0.33
Compound (SMILES): O[C@]1(Cc2cc(-c3cn[nH]c3)on2)CC[C@H](Cc2ccc(Cl)cc2)CC1
InChIKey: CLYRNYIXMLBOSD-GSXCWMCISA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B in Wistar rat brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 371.87, ALogP 4.42, HBA 4, HBD 2, PSA 74.94, QED 0.7
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CCNC(=O)C5)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIKey: TUYWWKQNWDLJAE-PMERELPUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 3.5 hrs by ELISA
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 622.61, ALogP 1.86, HBA 10, HBD 2, PSA 163.62, QED 0.29
Compound (SMILES): O=C(NCCCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)Nc1ccc(F)cc1F
InChIKey: NKLDKBKHZAQSHK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human SOAT1
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 506.62, ALogP 7.5, HBA 3, HBD 3, PSA 69.81, QED 0.15
Compound (SMILES): COc1cccc(N2CC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)c1
InChIKey: YRTYGTTZOUOOHJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 383.48, ALogP 2.52, HBA 7, HBD 2, PSA 93.37, QED 0.72
Compound (SMILES): CN(C)c1cccc(Oc2cc3c(cc2NC(=O)COCc2ccc(C(F)(F)F)cc2)NC(=O)[C@@H](CCC(=O)N2CCC(F)(F)CC2)NC3=O)c1
InChIKey: RRAKXIOXRVSFLH-AREMUKBSSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs followed by C12-iE-DAP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 717.69, ALogP 5.81, HBA 7, HBD 3, PSA 129.31, QED 0.21
Compound (SMILES): CCC(=O)N1CCN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)CC1
InChIKey: ZZQGWELGXOSOLU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 329.36, ALogP 0.36, HBA 4, HBD 2, PSA 112.39, QED 0.85
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2ccc(COc3ccc(/C=C/S(=O)(=O)OCC)cc3)c(C(=O)Nc3ccc(Oc4ccc(C(C)C)cc4)cc3)c2)cc1
InChIKey: IRNDAQRTKSXVBJ-NBHCHVEOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 811.98, ALogP 9.69, HBA 10, HBD 1, PSA 143.53, QED 0.08
Compound (SMILES): COc1ccccc1CN(C)Cc1ccc(/C=C2\Oc3cc(OC)c(OC)cc3C2=O)cc1O
InChIKey: KACALAHIWWTLOE-ZRGSRPPYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat brain cortex homogenates using acetylthiocholine iodide as substrate in presence of BuChE inhibitor tetraisopropyl pyrophosphoramide measured after 15 mins by Ellman's method
Measurement: IC50 = 74400 nM (pChEMBL 4.130000114440918)
Descriptors: MW 461.51, ALogP 4.67, HBA 7, HBD 1, PSA 77.46, QED 0.49
Compound (SMILES): CC[C@@H]1CN(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)C(=O)C(C)(C)O1
InChIKey: BLEGWAMUEHQPII-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 458.44, ALogP 3.79, HBA 7, HBD 1, PSA 109.54, QED 0.64
Compound (SMILES): COc1cccc(/C=N/n2c(S)nnc2-c2ccccc2)c1OC
InChIKey: IBHRRZQEQACVTP-WOJGMQOQSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.41, ALogP 3.13, HBA 7, HBD 1, PSA 61.53, QED 0.57
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIKey: LWXLECMNBTVASW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged BRD4 bromodomain-1 measured after 10 mins by TR-FRET assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 510.59, ALogP 4.56, HBA 7, HBD 0, PSA 68.42, QED 0.51
Compound (SMILES): COc1cccc([C@]2(F)C[C@@H]2N)c1
InChIKey: IQRRCSIADRYMIA-VHSXEESVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human His-tagged LSD1 expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by Amplex red dye based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 181.21, ALogP 1.59, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: AJBLWPCBSXIKPI-FJZXUVDZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from rat C-terminal EGFP-tagged APJ receptor expressed in CHO cell membranes after 3 hrs by Wallac gamma counting
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 2187.43
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)C/C=C\C[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: HQRYNSJXPXVUBY-BQELOSIBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes after 1 hr by gamma-counting method
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1477.74
Compound (SMILES): CNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: RCQRMWRIVIQLSA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as decrease in kynurenine levels after 48 hrs
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 330.12, ALogP 2.26, HBA 6, HBD 3, PSA 95.57, QED 0.35
Compound (SMILES): Cc1cccc(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)n1
InChIKey: VCUCRBNQWQDVOC-NZQKXSOJSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 577.01, ALogP 4.8, HBA 8, HBD 3, PSA 126.49, QED 0.38
Compound (SMILES): CCc1cnn2c(NCc3cccnc3)cc(-c3ccc(-c4ccc(C(N)=O)cc4)cc3)nc12
InChIKey: RPLNBMNYYHMNRF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 448.53, ALogP 4.73, HBA 6, HBD 2, PSA 98.2, QED 0.38
Compound (SMILES): O[C@@H](c1cccnc1-c1cccc(C(F)(F)F)c1)C(c1cccnc1)c1cccnc1
InChIKey: PSPZRRNAMNGIHJ-QHCPKHFHSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 (unknown origin)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 421.42, ALogP 5.42, HBA 4, HBD 1, PSA 58.9, QED 0.47
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2cc[nH]c2n1
InChIKey: YIGQSLKUNKHIBI-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of recombinant human GST-tagged Mps1/TTK (507 to 1400 residues) using recombinant cetn2 as substrate in presence of [gamma-32P]ATP measured after 30 mins by phosphor imaging method
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 422.53, ALogP 4.29, HBA 7, HBD 3, PSA 87.33, QED 0.55
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCCCC2)c1O
InChIKey: VDCQUOVUILMCQL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 374.89, ALogP 3.68, HBA 4, HBD 3, PSA 95.5, QED 0.7
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCCc4cc(-c5cnn(C)c5)ccc43)nn2[C@H]2CCOC2)C1
InChIKey: BTSWVMKKTISTTJ-QFIPXVFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged BRD4 bromodomain-1 measured after 10 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 460.58, ALogP 3.62, HBA 7, HBD 0, PSA 68.42, QED 0.6
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Oc3cncc(F)c3)cc(C)n2)n1
InChIKey: XIEWFMKZXISGKC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 338.34, ALogP 3.67, HBA 5, HBD 1, PSA 77, QED 0.79
Compound (SMILES): CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O
InChIKey: PKYTUNOJNVZRHO-POAYWABDSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 902.05, ALogP 4.43, HBA 8, HBD 4, PSA 169.91, QED 0.17
Compound (SMILES): COc1cc(C(=O)O)cc2sc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)nc12
InChIKey: CGVCVEZDFSKMOM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 to 472 residues) expressed in baculovirus infected insect cells assessed as induction of interaction with biotin labelled SRC-1 after 1 hr by HTRF assay
Measurement: EC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 615.63, ALogP 7.15, HBA 9, HBD 1, PSA 107.15, QED 0.21
Compound (SMILES): Cc1ccc(O)c(/N=C/c2coc3ccc(Br)cc3c2=O)c1
InChIKey: SLNSAFGZJIKQSK-UFWORHAWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 358.19, ALogP 4.32, HBA 4, HBD 1, PSA 62.8, QED 0.69
Compound (SMILES): O=C(ON1C(=O)CCC1=O)N1C[C@@H]2[C@H](C1)[C@H]2c1ccn(-c2ccc(F)cc2)n1
InChIKey: FNIBKVOGYHDUDM-UOIKSKOESA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using fluorogenic-7HCA as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 384.37, ALogP 1.86, HBA 6, HBD 0, PSA 84.74, QED 0.75
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N3CCC(C(=O)NO)C3)cc2)c2c(n1)CCCC2
InChIKey: QMDFSQGQWLNBSX-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 445.54, ALogP 2.36, HBA 6, HBD 2, PSA 108.83, QED 0.52
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C)[C@@H]3CCC[C@]3(CO)C(=O)NO)cc2)c2ccccc2n1
InChIKey: UEENKGXFIFYKRN-ILBGXUMGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 499.59, ALogP 2.78, HBA 7, HBD 3, PSA 129.06, QED 0.32
Compound (SMILES): C1CCC(CCCCNc2nnc3n2CCS3)CC1
InChIKey: BRDCVYNDQNVJTF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of tankyrase-2 (unknown origin)
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 280.44, ALogP 3.55, HBA 5, HBD 1, PSA 42.74, QED 0.81
Compound (SMILES): Cl.O=C(O)[C@H]1NCC[C@@H]1c1cccc(Cl)c1
InChIKey: PKKNPVKIMCGTHK-UXQCFNEQSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]-SYM2081 from recombinant homomeric rat GluK1 (Q)1b receptor expressed in baculovirus infected Sf9 insect cell membranes by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 225.68, ALogP 1.87, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): COc1ccc(COc2ccc(-c3ccn4c(CC5CC5)nnc4c3C(F)(F)F)cc2)cn1
InChIKey: SZQABRYIHGNCIB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 454.45, ALogP 5.35, HBA 6, HBD 0, PSA 61.54, QED 0.38
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)C4CC4)c3)cc1OC2
InChIKey: NMYOVRIVLWSZSN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 460.46, ALogP 4.83, HBA 6, HBD 2, PSA 93.73, QED 0.53
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC3CCN(CCO)CC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: DOHWRPLJKFZNPW-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 514.6, ALogP 1.59, HBA 8, HBD 4, PSA 141.09, QED 0.25
Compound (SMILES): COc1cccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)c1
InChIKey: FXDHXSDKRXMBJF-XXBNENTESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma33P]ATP by liquid scintillation counting method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 407.52, ALogP 3.43, HBA 6, HBD 3, PSA 107.67, QED 0.6
Compound (SMILES): N#Cc1ccc2c(c1)CCNC2
InChIKey: RKWNQODBLXZUES-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 53800 nM (pChEMBL 4.269999980926514)
Descriptors: MW 158.2, ALogP 1.2, HBA 2, HBD 1, PSA 35.82, QED 0.62
Compound (SMILES): Cc1ccc(Nc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
InChIKey: OMACILFJGNDXGD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 383.5, ALogP 5.07, HBA 5, HBD 2, PSA 54.77, QED 0.52
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccccc3)nc3ncccc23)cc1
InChIKey: OJOIFEWZZYPZND-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 increase in accumulation of Hoechst 33342 preincubated for 30 mins followed by Hoechst 33342 addition measured every 60 secs for 120 mins by fluorescence assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 314.35, ALogP 4.14, HBA 5, HBD 2, PSA 70.93, QED 0.56
Compound (SMILES): Cc1ccc(Oc2cc(C)nc(C(=O)Nc3ccc(F)cn3)c2)cn1
InChIKey: JQYLWGYCOKYSSM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 338.34, ALogP 3.67, HBA 5, HBD 1, PSA 77, QED 0.79
Compound (SMILES): Oc1c(C(Nc2ncccn2)c2ccccc2F)cc(Cl)c2cccnc12
InChIKey: XPWWGHMNJRDGDO-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) as substrate after 5 mins by HPLC analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.81, ALogP 4.72, HBA 5, HBD 2, PSA 70.93, QED 0.54
Compound (SMILES): CN(C/C=C/C1CCCCC1)Cc1coc2ccccc12.Cl
InChIKey: LHKSBPLVJZIXIO-HCUGZAAXSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 283.42, ALogP 5, HBA 2, HBD 0, PSA 16.38, QED 0.72
Compound (SMILES): CC(C)(O)c1cncc(-n2ncc3ccc(C(F)(F)F)cc32)c1
InChIKey: CKKRFLLAKZDTGH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2-CLE9 expressed in Chinese hamster V79 cells using 11-deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 321.3, ALogP 3.67, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): COc1cccc(COc2ccccc2-c2nc3cccnc3o2)c1
InChIKey: LPOVXFJSARSAMN-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of purified SMS2 (unknown origin) pre-incubated for 5 mins followed by DMPC and C6-NBD-ceramide addition and measured after 30 mins by HPLC method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 332.36, ALogP 4.48, HBA 5, HBD 0, PSA 57.38, QED 0.54
Compound (SMILES): Cl.N=C(N)N1CCC[C@H]1Cc1nc(-c2ccc(Nc3nc(-c4cccc(C(F)(F)F)c4)cs3)cc2)no1
InChIKey: QNQOQMJGGNKMLR-FERBBOLQSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant human SPHK1 using sphingosine as substrate after 30 mins in presence of gamma-[32P]-ATP by liquid scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 513.55, ALogP 5.52, HBA 7, HBD 3, PSA 116.95, QED 0.23
Compound (SMILES): COc1ccc(CC2SC(=S)NC2=O)c(OC)c1
InChIKey: VFBHENTYUHYMTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by surface plasmon resonance spectrometry
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 283.37, ALogP 1.76, HBA 5, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): CC(=O)NC[C@]1(O)CO[C@H](CNC(=O)c2ccccc2Cl)[C@H]1O
InChIKey: IMRSTDFUKUOPIU-NFAWXSAZSA-N
Target: Signal transduction protein TRAP (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q7A2Q4
Assay: Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as potentiation of vancomycin-induced antibiofilm activity treated for 4 hrs prior to vancomycin addition measured after 20 hrs
Measurement: EC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 342.78, ALogP -0.3, HBA 5, HBD 4, PSA 107.89, QED 0.59
Compound (SMILES): C[C@@H](c1ccc(OC(F)F)cc1)N1CC[C@](CCC(N)=O)(c2ccccc2)OC1=O
InChIKey: UBVAEGUKNXDROT-OYHNWAKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by enzyme addition measured after 90 mins by microbeta scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 418.44, ALogP 4.35, HBA 4, HBD 1, PSA 81.86, QED 0.69
Compound (SMILES): N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1
InChIKey: DLZJFUWJIGTHDZ-DOMZBBRYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 309.37, ALogP 2.98, HBA 5, HBD 2, PSA 96.73, QED 0.91
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2O)cc1)NC1=C(C(=O)O)CCCC1
InChIKey: PJNHKVJGOPOFAP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at recombinant human HCA2 receptor expressed in Flp-IN HEK cells assessed as reduction in forskolin-stimulated cAMP accumulation measured after 30 mins
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 365.43, ALogP 4.02, HBA 3, HBD 3, PSA 86.63, QED 0.72
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4cccc(Cl)c4)cc23)CC[C@]1(C)N
InChIKey: CKMCHFATUIBECF-GCJKJVERSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma33P]ATP by liquid scintillation counting method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 411.94, ALogP 4.07, HBA 5, HBD 3, PSA 98.44, QED 0.6
Compound (SMILES): Cc1ncc(F)cc1NC(=O)C[C@@H](C)C(=O)N[C@@H]1C(=O)N2CCCN2Cc2ccccc21
InChIKey: RMAOZJWPQJSLBK-SZNDQCEHSA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJF9
Assay: Inhibition of SPPL2a in mouse whole blood assessed as increase in CD74/p8 accumulation after 5.5 hrs by Western bot method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 439.49, ALogP 2.31, HBA 5, HBD 2, PSA 94.64, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)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)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=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
InChIKey: UNDARRWVPTYAQB-VMDMDEMESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human glucagon receptor expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 4215.68
Compound (SMILES): NS(=O)(=O)c1cc(-c2csc(NC3CCN(C(=O)OCc4ccccc4)CC3)n2)ccc1Cl
InChIKey: YDJZMBQZLBTDIA-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate measured every 5 mins for 30 mins by fluorescence assay
Measurement: IC50 = 1301 nM (pChEMBL 5.889999866485596)
Descriptors: MW 507.04, ALogP 4.32, HBA 7, HBD 2, PSA 114.62, QED 0.51
Compound (SMILES): Cc1cc(O)c(CN2CCCC2)c2c1C(=O)/C(=C\c1ccco1)O2
InChIKey: CVFZSUQNCBMEMB-MHWRWJLKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]DHA from beta2-AR (unknown origin) expressed in baculovirus infected sf9 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 325.36, ALogP 3.51, HBA 5, HBD 1, PSA 62.91, QED 0.88
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2ccccc2C(F)(F)F)[C@@H](C)CN1C[C@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: IYHGEKFCMCXIEF-XRZJBGKXSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17-beta-HSD3 (unknown origin) expressed in human LNCaP cells using [14C]-4-androstene-3,17-dione as substrate assessed as reduction of [14C]-testosterone level after 1 hr by TLC method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 624.81, ALogP 6.13, HBA 5, HBD 1, PSA 77.92, QED 0.44
Compound (SMILES): CS(=O)(=O)Nc1ccnc2ccc(Br)cc12
InChIKey: RNAARUOIMBLNGX-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells assessed as reduction in [14C]uric acid uptake measured after 5 mins by liquid scintillation counting method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 301.17, ALogP 2.37, HBA 3, HBD 1, PSA 59.06, QED 0.93
Compound (SMILES): CN1CCN(C(=O)c2ccc3cc(CCNc4ncnc5ccc(C#N)cc45)ccc3c2)CC1
InChIKey: VNADJTWHOAMTLY-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length N-terminal GST/His6-tagged human CDK8 (M1 to Y463 residues)/N-terminal His6-tagged Cyc C (M1 to S283 residues) expressed in Sf9 insect cells at 1 uM using RBER-IRStide as substrate by filter binding assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 450.55, ALogP 3.7, HBA 6, HBD 1, PSA 85.15, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1cccc([N+](=O)[O-])c1)B(O)O
InChIKey: SMGNGRYRRIESHG-PMACEKPBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human HL60 cells using Suc-LLVYaminoluciferin as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.31
Compound (SMILES): CC(C)OC(=O)[C@@]1(c2ccccc2)C[C@@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: FGUAQYXGDVSXPL-PXDATVDWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 427.97, ALogP 4.53, HBA 4, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): Cc1ccc(C(CNC(=O)c2ccc(/C=C/c3ccccc3)cc2)n2ccnc2)cc1C
InChIKey: UCZSCRJCMATYOS-MDZDMXLPSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of MBP-tagged human CYP24A1 expressed Escherichia coli BL21-Gold(DE3) incubated for 25 mins in presence of Adx, AdR 1,25(OH)2D3 and NADPH by HPLC method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 421.54, ALogP 5.69, HBA 3, HBD 1, PSA 46.92, QED 0.39
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCCNCC1CCNCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: ATUPUATUNBUOBZ-IZLXSDGUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 461.7, ALogP 3.84, HBA 5, HBD 3, PSA 52.22, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C)[C@@H]3COC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: WTMKIMQKVABCPL-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 471.54, ALogP 2.26, HBA 7, HBD 2, PSA 118.06, QED 0.4
Compound (SMILES): CC(C)(C)CN1CCC(NC(=O)c2nc3c(C(N)=O)cc(F)cc3[nH]2)CC1
InChIKey: RBANKGXIRGNBSA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 375.45, ALogP 2.04, HBA 4, HBD 3, PSA 104.11, QED 0.76
Compound (SMILES): COc1ccc(Cn2c(-c3ccc(C)cc3)c(-c3ccc(OC)cc3)c(=O)c3cc([N+](=O)[O-])ccc32)cc1
InChIKey: VPZKOAGNNZYGSS-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 506.56, ALogP 6.62, HBA 6, HBD 0, PSA 83.6, QED 0.18
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3cnc(SC)[nH]3)ccn2)c1
InChIKey: AHLKYGXOMWXBQT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 15 mins by HTFR assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 381.46, ALogP 4.07, HBA 6, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): CCN1C(=O)C(C(=O)N2CCC(NC(=O)CCCCCc3ccccc3)CC2)Sc2ccccc21
InChIKey: JVVRPCFPHPDMRU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant N-terminal His6-tagged human GSK3beta H350L mutant expressed in baculovirus infected Sf21 insect cells using polypeptide GS-2 as substrate after 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.67, ALogP 4.42, HBA 4, HBD 1, PSA 69.72, QED 0.41
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccnc(O)c1)C(=O)O
InChIKey: AFPAAPCKUXCHGN-BYDSUWOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 290.21, ALogP -0.15, HBA 6, HBD 5, PSA 153.97, QED 0.45
Compound (SMILES): CN(C)Cc1ccc(-c2cnc(NCc3ccccc3)n3cnnc23)cc1
InChIKey: OUYFEHCZNNETPR-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 358.45, ALogP 3.47, HBA 6, HBD 1, PSA 58.35, QED 0.57
Compound (SMILES): CC[C@@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CCN1
InChIKey: BDWUEWMICRZPSU-CQSZACIVSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain using coumarin and fluorescein-labeled ser/thr19 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 425.92, ALogP 3.45, HBA 6, HBD 3, PSA 98.83, QED 0.58
Compound (SMILES): O=C(NCc1ccccc1)n1cnc2ccccc21
InChIKey: MLJHYHUNSXTKHV-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human C-terminal His-tagged acid ceramidase variant 1 expressed in HEK293 cells using fluorogenic substrate Rbm-14-12 preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorogenic assay
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 251.29, ALogP 2.79, HBA 3, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): CC(C)CC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: BRCBBMKEILBZFT-WDMUSLQMSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 2156.65
Compound (SMILES): Cc1n[nH]c(C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)OC3(C)C)c1Cl
InChIKey: YSRXUGCRXKONTJ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR G551D mutant (unknown origin) expressed in HEK293 cells incubated for 10 mins in presence of forskolin measured for 2 mins by YFP halide assay
Measurement: EC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 396.9, ALogP 3.37, HBA 5, HBD 3, PSA 110.1, QED 0.74
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1N1CCOCC1)c1cccc(-c2ccccn2)c1
InChIKey: AFULOBBVYHAEMW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of slow inactivated human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks electrophysiology method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 427.43, ALogP 4.86, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): COc1cccc(-c2cc(NC(C)=O)nc(-c3cccc(OC)c3)c2)c1
InChIKey: ACAPPVZXNGABBJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 348.4, ALogP 4.39, HBA 4, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): Cc1ccc(F)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c1
InChIKey: HWFDEAZMSPPZTF-KKSFZXQISA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 493.5, ALogP 5.4, HBA 5, HBD 1, PSA 65.37, QED 0.55
Compound (SMILES): Cl.Cn1c(N2CCN[C@H](c3ccc(Cl)cc3)C2)nc(-c2ccncn2)cc1=O
InChIKey: BFRWYKYWODBUAR-LMOVPXPDSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 382.86, ALogP 2.04, HBA 7, HBD 1, PSA 75.94, QED 0.75
Compound (SMILES): CC1(C)Oc2cc(C#Cc3cc(C(F)(F)F)ccc3Cl)ccc2-c2nc(-c3c(C#N)cccc3C#N)[nH]c21
InChIKey: MZCFCEPZKKMJOT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as decrease in IL1beta induced PGE2 release preincubated for 30 mins followed by IL-1beta addition after 16 to 20 hrs by HTRF method
Measurement: IC50 = 1196 nM (pChEMBL 5.920000076293945)
Descriptors: MW 528.92, ALogP 7.19, HBA 4, HBD 1, PSA 85.49, QED 0.26
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2)s1)N/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIKey: GKEXFTYZBKRSDO-BHGWPJFGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue indicator based assay
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 504.42, ALogP 6.09, HBA 8, HBD 2, PSA 92.41, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(COC(=O)c3cc4ccccc4oc3=O)cc2-c2ccc(F)cc2)cc1
InChIKey: CJCPRVUKZFMQGA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 = 43280 nM (pChEMBL 4.360000133514404)
Descriptors: MW 519.51, ALogP 3.79, HBA 8, HBD 1, PSA 134.49, QED 0.27
Compound (SMILES): CCN(CC)Cc1ccc(/C=C/c2ncccc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc1
InChIKey: UHPDTIJGDATFHO-WUKNDPDISA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes calpain-1 using Suc-Leu-Tyr-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 484.6, ALogP 3.49, HBA 5, HBD 2, PSA 105.39, QED 0.38
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1coc(C(=O)O)c1)C(=O)O
InChIKey: BIAILNXDSFKQIR-UOQJWNSWSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 307.19, ALogP 0.04, HBA 6, HBD 5, PSA 171.29, QED 0.44
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2ccncc2O1
InChIKey: DQTOYLBCZLYHDG-JOYOIKCWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cells pretreated for 5 mins followed by [3H]epibatidine addition after overnight incubation by beta counter
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 220.27, ALogP 1.32, HBA 4, HBD 0, PSA 34.59, QED 0.71
Compound (SMILES): CCCCC(NC(=O)[C@H](CCCCN)NC(=O)C(CCCC)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(N)=O
InChIKey: RBGIHHXKQYNDID-KYTHNXIKSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His/FLAG-tagged Leishmania infantum TryR dimerization assessed as dimer disruption after 1 hr by ELISA
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 1436.81
Compound (SMILES): CN(C)CCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(C=O)cc1
InChIKey: LJPZUSOHYLDLFD-GZTJUZNOSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 406.46, ALogP 3.27, HBA 6, HBD 1, PSA 67.23, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(=O)NCC(N)=O
InChIKey: KXASZLBNHBWBNY-TVCBIGKASA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]-human ANP from human NPR-1 incubated for 2 hrs by top count method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1382.6
Compound (SMILES): CCc1ccc(-n2cccc2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIKey: MIFGUTPPBHDEIL-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-K1 cells assessed as increase in intracellular calcium flux by DiscoveRx PathHunter beta-arrestin assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 377.48, ALogP 5.25, HBA 3, HBD 1, PSA 51.46, QED 0.58
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC(CCN2CCN(c3ccccc3)CC2)CC1
InChIKey: FOCNVWPMXDBALZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 1237 nM (pChEMBL 5.909999847412109)
Descriptors: MW 464.64, ALogP 3.85, HBA 5, HBD 0, PSA 56.75, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)NCC(N)=O
InChIKey: HNPNPALDKYQDFB-HPDRQMROSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]-human ANP from human NPR-1 incubated for 2 hrs by top count method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1227.43