lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1cc(C(=O)O)ccc1O2
InChIKey: ASWWRHYLSKFBBH-IBGZPJMESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma/LPS stimulated human PBMC assessed as reduction in kynurenine production after 48 hrs by RapidFire MS assay
Measurement: IC50 = 5623 nM (pChEMBL 5.25)
Descriptors: MW 478.51, ALogP 3.51, HBA 6, HBD 3, PSA 133.85, QED 0.52
Compound (SMILES): CN(C)CCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(C)(=O)=O)CC2)n1
InChIKey: MOLHPKWQCRPJNV-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 595.68, ALogP 1.4, HBA 12, HBD 0, PSA 122.05, QED 0.32
Compound (SMILES): Clc1cccc(-n2cnnn2)c1-c1nc(-c2ccc3[nH]ncc3c2)cs1
InChIKey: SJFXVHSYKFEOGN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 379.84, ALogP 3.98, HBA 7, HBD 1, PSA 85.17, QED 0.51
Compound (SMILES): COc1ccc(C(=O)CN2C(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)SC2=S)cc1
InChIKey: YKMUGYZUZAYMSH-YBFXNURJSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine as substrate by spectrophotometric method
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 459.55, ALogP 3.81, HBA 8, HBD 0, PSA 74.3, QED 0.34
Compound (SMILES): O=C(NCc1ccccc1Br)Nc1ncc([N+](=O)[O-])s1
InChIKey: IWEGJQWSWZDBLX-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) incubated up to 1 hr in presence of fluorescent protein substrate by FRET-based-LC3 cleavage assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 357.19, ALogP 3.14, HBA 5, HBD 2, PSA 97.16, QED 0.65
Compound (SMILES): O=C(c1ccn(-c2nn3cccc3c(=O)[nH]2)c1)N1CCC(C(F)(F)F)CC1
InChIKey: CKJJRZPWONIUBY-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 379.34, ALogP 2.23, HBA 5, HBD 1, PSA 75.4, QED 0.74
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1cc(-c2ccccc2)no1
InChIKey: NYRYRMYJRLUEEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.36, ALogP 2.69, HBA 5, HBD 0, PSA 80.48, QED 0.73
Compound (SMILES): C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)O
InChIKey: DXUUMGIBJHDCHX-WDWFXKRRSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.58, ALogP 5.33, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): Cc1ccc(OCc2cc3nc(C(N)=O)cc(-c4ccc(F)cc4)c3s2)c(C)n1
InChIKey: BTKPXGJHSZLOCE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 407.47, ALogP 4.79, HBA 5, HBD 1, PSA 78.1, QED 0.52
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCCCc1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1
InChIKey: OBKXIAUFGCWGST-LFIBNONCSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using NAM and PRPP as substrates incubated for 60 mins in presence of NMNAT1 measured at 5 mins interval for 30 mins by WST1 assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 481.59, ALogP 4.95, HBA 4, HBD 2, PSA 88.16, QED 0.28
Compound (SMILES): N#CC1(c2ccc3cnn(-c4cc(N5CC[C@@H](O)[C@@H](F)C5)ncn4)c3c2)CC2(CC2)C1
InChIKey: WHTWJSNINFWOHF-PKOBYXMFSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human LRRK2 G2019S mutant pre-incubated for 15 mins before fluorescein-labeled peptide substrate LRRKtide addition and measured after 90 mins by LRRK2 Km ATP LanthaScreen assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 418.48, ALogP 3.06, HBA 7, HBD 1, PSA 90.86, QED 0.7
Compound (SMILES): CCn1ncc2cc(-c3ccc(C4CC(c5c(-c6ccccc6)c6cc(Cl)ccc6[nH]c5=O)=NN4C(=O)CCC(=O)O)cc3)ccc21
InChIKey: ZAKLZXOPOGDIEF-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of biotinylated BRC4 peptide binding to His-tagged human RAD51 expressed in Escherichia coli Rosetta(DE3) pLysS cells assessed as BRC4-RAD51 protein -protein interaction by competitive ELISA
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 644.13, ALogP 7.43, HBA 6, HBD 2, PSA 120.65, QED 0.18
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)cc1
InChIKey: WRFGNTGMUZETOV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA kinase domain (441-796 residues) expressed in baculovirus expression system incubated with enzyme/ATP mixture for 20 mins by HTRF assay
Measurement: IC50 = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 463.57, ALogP 3.88, HBA 9, HBD 1, PSA 99.75, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)S2)cc1
InChIKey: NYRBFXPKDAPCFB-PFONDFGASA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant human full-length JNK3 using ATF2 as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 494.35, ALogP 2.73, HBA 6, HBD 2, PSA 113.93, QED 0.63
Compound (SMILES): Cn1c(C(O)(c2ccc(F)cc2F)c2ccc(F)cc2F)nc2ccc(S(N)(=O)=O)cc21
InChIKey: GABOTPOOFZBZTJ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 465.43, ALogP 3.06, HBA 5, HBD 2, PSA 98.21, QED 0.45
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1C
InChIKey: KTAWOZGYMMJCRD-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of Ac-ARTEVHLRKS-(Ahx)-(Ahx)-K(5-FAM)-NH2 from recombinant full-length human N-terminal His6-tagged WDR5 (1 to 334 residues) expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 363.44, ALogP 3.67, HBA 4, HBD 2, PSA 92.7, QED 0.7
Compound (SMILES): O=C(O)c1cn(-c2nn3cccc3c(=O)[nH]2)nn1
InChIKey: UASQMQBNOAYACJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 246.19, ALogP -0.7, HBA 7, HBD 2, PSA 118.17, QED 0.62
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)CCc5ccccc5)cc4)c12)CCC3
InChIKey: MUNANUXXRAMHAH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 397.48, ALogP 4.06, HBA 5, HBD 2, PSA 85.83, QED 0.53
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(CCN(C)C)CC4)cc3n2)cc1Cl
InChIKey: ULQMLBRNDARWTC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 8.84 nM (pChEMBL 8.050000190734863)
Descriptors: MW 443.98, ALogP 3.36, HBA 7, HBD 0, PSA 45.48, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cccc(-c2nnc(-c3ccc(F)cc3)o2)c1
InChIKey: OCOYXYNRJSUSNJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cells microsomes assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 319.32, ALogP 2.19, HBA 5, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): CCc1cc(CN2CCN(C)CC2)cc(NC(=O)c2cccc(C#Cc3cnc4cnc(-c5ccc(N)cc5)cn34)c2C)c1
InChIKey: GLRHZMRFCNDDIZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA catalytic domain (441 to 796 residues) expressed in baculovirus expression system using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 = 3.56 nM (pChEMBL 8.449999809265137)
Descriptors: MW 583.74, ALogP 5.25, HBA 7, HBD 2, PSA 91.79, QED 0.21
Compound (SMILES): COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3N3CCCC3)o2)cc1OC
InChIKey: JUCHBGHBQJVHFJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition for 120 secs followed by L-AP4 addition and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.4, ALogP 4.92, HBA 7, HBD 0, PSA 69.85, QED 0.54
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1-c1ccc(Oc2ccccc2)cc1
InChIKey: KVHBLYRKGNRCQP-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 438.44, ALogP 5.37, HBA 6, HBD 1, PSA 102.53, QED 0.29
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2c(OCCO)nccc21
InChIKey: OBLYHBFGOHEIFQ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.46, ALogP 3.11, HBA 6, HBD 2, PSA 80.4, QED 0.51
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCNC(C)=O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: MJMQKFZRKSCBCX-GXMLWCPKSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1836.18
Compound (SMILES): Cc1c(C(=O)N2CCC(N3CCC[C@@H](F)C3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: BNFVFPTWSZNIDJ-GICMACPYSA-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 413.46, ALogP 1.17, HBA 7, HBD 1, PSA 91.53, QED 0.7
Compound (SMILES): CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)CCN(C(C)C)C2
InChIKey: RFHOYEKADKRWTD-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 474.67, ALogP 5.65, HBA 6, HBD 2, PSA 57.26, QED 0.44
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)N3CCCC3)CC[C@@H]12
InChIKey: ZLSDKIXUBGVXOG-LKEPQWRZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]methyl- N-alpha methylhistamine dihydrochloride from human recombinant H3 receptor expressed in CHOK1 cells measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 478.72, ALogP 6.03, HBA 3, HBD 0, PSA 32.78, QED 0.47
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5O)c4)cnn3c2)cn1
InChIKey: XNFKXJMQKWMQNN-MSOLQXFVSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full-length recombinant human GST-tagged MARK3 expressed in baculovirus expression system using biotinylated-Cdc25C peptide substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 422.51, ALogP 2.89, HBA 8, HBD 2, PSA 97.34, QED 0.53
Compound (SMILES): CCn1c(C(O)(c2ccccc2F)c2ccccc2F)nc2ccc(C(=O)NCCO)cc21
InChIKey: JSNSZGHPSCHSQD-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 451.47, ALogP 3.34, HBA 5, HBD 3, PSA 87.38, QED 0.4
Compound (SMILES): Cc1cc(C)c(CNc2nc(N[C@@H](C)[C@@H](C)O)nc3c2ncn3C(C)C)cn1
InChIKey: PFRMQZGBTCACGO-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin)
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 383.5, ALogP 3.21, HBA 8, HBD 3, PSA 100.78, QED 0.58
Compound (SMILES): O=S(=O)(NCc1csc2ccccc12)c1ccc(Cl)cc1
InChIKey: FCKCMKMUWYEBNW-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 expressed in yeast cells after 46 to 48 hrs
Measurement: EC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 337.85, ALogP 4.03, HBA 3, HBD 1, PSA 46.17, QED 0.78
Compound (SMILES): CC1=C(C(=O)Nc2cc(Cl)ccc2Cl)C(c2cscn2)C2=C(CCCC2=O)N1
InChIKey: LMNCYVRGOIDEGB-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 434.35, ALogP 5.06, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O)C(C)C
InChIKey: VSTCYXFIAHPCAW-VLPAKPCVSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 1920.17
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCOc2ccccc2)C3)n(C)c1=O
InChIKey: SKDISFHJNUKJHY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.4, ALogP 0.33, HBA 8, HBD 0, PSA 74.29, QED 0.67
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3C[C@@H]3CCCCC[C@H]32)cc1
InChIKey: FGMWOTOTJBZLHH-AZUAARDMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using fluorogenic HDAC substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.46, ALogP 4.32, HBA 3, HBD 2, PSA 52.57, QED 0.64
Compound (SMILES): COc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: VWBLRFKLXROTHJ-JLBFBPAZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human full length SGLT2 expressed in NIH3T3 cells measured after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by scintillation counter method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 372.42, ALogP 1.47, HBA 6, HBD 3, PSA 88.38, QED 0.76
Compound (SMILES): COCCOc1ccc2c(C(=O)NCC3CCC(F)(F)CC3)c(Cl)ccc2n1
InChIKey: VITAFGZXCYTNKU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced YO PRO dye uptake preincubated for 20 mins followed by YO PRO dye and BzATP addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 412.86, ALogP 4.47, HBA 4, HBD 1, PSA 60.45, QED 0.68
Compound (SMILES): COc1ccc(-c2cc(C(=O)OCc3ccccc3)c3cc(Cl)c(Cl)cc3n2)cc1
InChIKey: UWOFBKUUAAQELN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant N-terminal His-tagged DHODH (31 to 395 residues) expressed in Escherichia coli using DHO as substrate measured after 20 mins by DCPI dye-based assay
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 438.31, ALogP 6.57, HBA 4, HBD 0, PSA 48.42, QED 0.33
Compound (SMILES): Cc1cc(N2CC(N(C)C)C2)nc(N)n1
InChIKey: RRZMWJGQCWUWHL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human H3R expressed in HEK293T cells incubated for 2 hrs by microbeta scintillation counting analysis
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 207.28, ALogP 0.12, HBA 5, HBD 1, PSA 58.28, QED 0.75
Compound (SMILES): COc1ccc(CO/N=C/c2c(-c3ccc4ccccc4c3)nc3occn23)cc1
InChIKey: MEPUCKXPTANYOU-MFKUBSTISA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 397.43, ALogP 5.31, HBA 6, HBD 0, PSA 61.26, QED 0.29
Compound (SMILES): CCOC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: UAVDVKYUELREOJ-LJQANCHMSA-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 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 492.98, ALogP 2.94, HBA 7, HBD 2, PSA 114.7, QED 0.47
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(F)cc2Cl)n(C)c1=O
InChIKey: WOJUZFMWWKKVDV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 377.81, ALogP 1.64, HBA 7, HBD 0, PSA 65.06, QED 0.68
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(C(=O)O)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
InChIKey: NLQFFNIJGLFTLA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 459.5, ALogP 4.39, HBA 5, HBD 3, PSA 113.42, QED 0.4
Compound (SMILES): CCN(C)S(=O)(=O)c1cnc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1C
InChIKey: XAFBMAZXZRMNQB-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 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 452.54, ALogP 2.02, HBA 7, HBD 2, PSA 131.17, QED 0.61
Compound (SMILES): Cc1[nH]c2c(C3=CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1ccc(O)cc1
InChIKey: UGPGZSNYULAQFI-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 397.48, ALogP 5.33, HBA 4, HBD 2, PSA 70.39, QED 0.49
Compound (SMILES): N#Cc1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1
InChIKey: BNOQGKASCBAQDX-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of recombinant human 6His-tagged ALDH1A3 expressed in Escherichia coli BL21(DE3) using acetaldehyde as substrate preincubated for 5 mins followed by substrate addition by spectrometric assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 295.35, ALogP 4.54, HBA 3, HBD 0, PSA 41.09, QED 0.54
Compound (SMILES): Cc1cnc(NC(=O)CCCOc2ccccc2)o1
InChIKey: DXKYJAHPUJZNSG-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 260.29, ALogP 2.78, HBA 4, HBD 1, PSA 64.36, QED 0.81
Compound (SMILES): CC(C)n1nc(C#Cc2cccc3c(Nc4cccc(C(F)(F)F)c4)cccc23)c2c(N)ncnc21
InChIKey: LLBHIKWMMZHARQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant His-tagged BRAF V600E mutant (unknown origin) (444-723 residues) expressed in Escherichia coli BL21(DE3)-RIL using MEKK97R as substrate assessed as reduction in phosphorylation incubated for 20 mins by immunoblot assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 486.5, ALogP 6.3, HBA 6, HBD 2, PSA 81.65, QED 0.29
Compound (SMILES): O=C(Nc1cccc(Oc2ccccc2)c1)N1CCc2sccc2C1c1ccc(Cl)cc1
InChIKey: HKNTVAKXKDPKAA-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Antagonist activity at human luteinizing hormone receptor assessed as reduction in agonist-induced cAMP production preincubated for 20 mins followed by agonist solution addition after 60 mins by cell based TR-FRET assay
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 460.99, ALogP 7.37, HBA 3, HBD 1, PSA 41.57, QED 0.35
Compound (SMILES): COc1cc2nn(CC(=O)N3CCN(C)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: XWLIUWSVNWAFDJ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST-tagged recombinant human IRAK4 expressed in baculovirus infected Hi-5 cells using biotinylated-Ahx-KKARFSRFAGSSPSQASFAEPG peptide as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 476.46, ALogP 2.49, HBA 7, HBD 1, PSA 92.59, QED 0.61
Compound (SMILES): CN(c1ccccc1)c1cc(NCc2ccccc2)c(C(N)=O)cn1
InChIKey: ALOLMLZROWSAKS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 assessed as reduction in phosphorylation of Biotin-Lyn-Substrate-2 after 1 hr in presence of ATP by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 332.41, ALogP 3.56, HBA 4, HBD 2, PSA 71.25, QED 0.72
Compound (SMILES): C=CC(=O)N(c1ccc(F)cc1F)c1ncnc2cc(OC)c(OCCCN3CCOCC3)cc12
InChIKey: MGKFWZJOUDUBOF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate measured after 20 mins in presence of [gamma33P]ATP by filter-binding assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 484.5, ALogP 3.87, HBA 7, HBD 0, PSA 77.02, QED 0.34
Compound (SMILES): CS(=O)(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIKey: FMZIIRAIYJNYCS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 513.65, ALogP 2.19, HBA 9, HBD 2, PSA 116.34, QED 0.4
Compound (SMILES): CCOCCOCCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: QPFKNYUHGBKYHF-LJQANCHMSA-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 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 565.09, ALogP 4, HBA 8, HBD 1, PSA 112.93, QED 0.25
Compound (SMILES): CNc1cc(Nc2cccn(-c3cccc(F)n3)c2=O)nn2c(C(=O)NC3CC3)cnc12
InChIKey: QXGWTKISSCULND-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 434.44, ALogP 2.09, HBA 9, HBD 3, PSA 118.24, QED 0.4
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(F)c(-c2ccc(C(=O)O)c(OCC)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: PILJTUKRNXPOTA-XMSQKQJNSA-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 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 546.6, ALogP 3.61, HBA 7, HBD 4, PSA 158.16, QED 0.08
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)cc(C(=O)N2CCN(C)CC2)cc1OCCOC(=O)Nc1ccccn1
InChIKey: GKCAKABSOVLWHG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of radioligand from ETB receptor in human placenta cell membranes
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 704.81, ALogP 5.22, HBA 11, HBD 2, PSA 161.52, QED 0.18
Compound (SMILES): C[C@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc(OC(F)(F)F)cc3)C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C1
InChIKey: XTEYJALDQURONW-JCRWQNBBSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 851.83, ALogP 2.61, HBA 9, HBD 4, PSA 195.79, QED 0.24
Compound (SMILES): Cc1cn(-c2cc(C(=O)Nc3cccc(-c4cc(C(C)C)n[nH]4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: WQPMEPNEGHISAX-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 453.47, ALogP 5.97, HBA 4, HBD 2, PSA 75.6, QED 0.39
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O)C(C)C
InChIKey: GMZNLVJBFAAQFP-SFIUMABJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 718.59, ALogP 0.67, HBA 6, HBD 5, PSA 193.79, QED 0.19
Compound (SMILES): CC(c1cc2cccnc2cc1F)n1cnc2ncc(-c3cnn(CCO)c3)nc21
InChIKey: WIBDVMYIRNQDSL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 403.42, ALogP 2.98, HBA 8, HBD 1, PSA 94.54, QED 0.48
Compound (SMILES): CCCCc1nc(Cl)c(CNC(=O)C(CS)Cc2ccccc2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: CYNMVNBCWCSPSU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of Europium-labeled angiotensin-2 from human AT1 receptor expressed in CHOK1 cell membranes after 120 mins by DELFIA
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 576.16, ALogP 6.7, HBA 5, HBD 3, PSA 84.22, QED 0.15
Compound (SMILES): Cc1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccn2)n2cc[nH]c(=O)c12
InChIKey: TWGPDPFDUYJNSJ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of MSGRGK(Ac)-GGK(Ac)GLGK(Ac)GGAKRHR-biotin binding to EP300 (1040 to 1160 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) by Alphascreen assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.46, ALogP 3.16, HBA 6, HBD 2, PSA 105.56, QED 0.53
Compound (SMILES): COC(=O)N[C@H](C(=O)N1[C@H](c2ncc(-c3ccc4c(c3)-c3ccc(-c5cnc([C@@H]6C[C@@H]7CCC[C@@H]7N6C(=O)[C@@H](NC(=O)OC)[C@H](C)O)[nH]5)cc3-4)[nH]2)C[C@@H]2CCC[C@@H]21)[C@H](C)O
InChIKey: QHOGHQABGWPWRF-SJCGZLIJSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 820.95, ALogP 5.21, HBA 10, HBD 6, PSA 215.1, QED 0.11
Compound (SMILES): Cc1c(C(=O)N2CCOCC2)cnn1-c1nc2ccccc2c(=O)[nH]1
InChIKey: MPWQQVMBALQUJV-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 339.36, ALogP 0.89, HBA 6, HBD 1, PSA 93.11, QED 0.75
Compound (SMILES): CCn1c(CCc2ccc(NC(=O)Nc3cccc(C(C)=O)c3)cc2)nc2ccccc21
InChIKey: XOAGHLARLVOCHO-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 426.52, ALogP 5.69, HBA 4, HBD 2, PSA 76.02, QED 0.37
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)C(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)C[C@@H]2Oc2ccc(CCS(=O)(=O)OCC)cc2)cc1
InChIKey: UUWPXIMFBFLAMX-YXAPQHGCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 799.32, ALogP 6.05, HBA 11, HBD 1, PSA 163.84, QED 0.1
Compound (SMILES): N#CC1=C(NCCC(=O)NCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c2ccc(Sc3ccc(Br)cc3)c3cccc(c23)C1=O
InChIKey: SXKROLVLGUDXTB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of biotinylated Bim peptide (81 to 106 residues) binding to His-tagged human Mcl-1 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 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 865.76, ALogP 4.83, HBA 12, HBD 4, PSA 196.03, QED 0.08
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)C1CCCCC1
InChIKey: HBFALEBDZRZUTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.96, ALogP 1.47, HBA 6, HBD 2, PSA 132.63, QED 0.62
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@H](F)CN3)cc2)cc1
InChIKey: KFJLAGJTTKZVPA-UFYCRDLUSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of recombinant human DPPI using H-Gly-Arg-AFC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 362.41, ALogP 2.48, HBA 4, HBD 2, PSA 88.71, QED 0.86
Compound (SMILES): O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3c(F)cc(F)cc3[nH]2)n1
InChIKey: SUSSRYWHSBXPST-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 444.42, ALogP 2.67, HBA 6, HBD 3, PSA 108.73, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(OP(=O)(Oc2ccc(S(N)(=O)=O)cc2)c2ccccc2)cc1
InChIKey: IADLCVBIHKTGOW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 670.7 nM (pChEMBL 6.170000076293945)
Descriptors: MW 468.45, ALogP 1.96, HBA 7, HBD 2, PSA 155.85, QED 0.5
Compound (SMILES): COc1cc2cc3[n+](cc2cc1OC)C(C(=O)O)Cc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: VUAHFCPQLCPGDR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma transfected in U2OS cells co-tranfected with human RXR measured after 24 hrs by luciferase reporter assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.38, ALogP 2.72, HBA 5, HBD 1, PSA 78.1, QED 0.7
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccc(C(F)(F)F)cn2)CC(C)(C)N1
InChIKey: RAELDUDAFQNWLA-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 cYTA48P envelope glycoprotein gp120 infected in human TZM-b1 cells assessed as induction of conformational changes measured after 48 hrs
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 372.39, ALogP 2.46, HBA 4, HBD 3, PSA 83.12, QED 0.7
Compound (SMILES): N#Cc1c(N)nc(OCCO)c(C#N)c1-c1ccco1
InChIKey: ZJSWMUREHOXAIH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human A2B expressed in CHO cells assessed as stimulation of cAMP production by alphascreen assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 270.25, ALogP 1.04, HBA 7, HBD 2, PSA 129.09, QED 0.85
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(-c3cccnc3)n2)c1
InChIKey: SLBUKVTXJRXTLF-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 418.48, ALogP 4.31, HBA 6, HBD 2, PSA 97.11, QED 0.49
Compound (SMILES): O=C1/C(=N/Nc2nc3ccccc3s2)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1
InChIKey: NOQXFOXNYJAOFY-XAYXJRQQSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 480.58, ALogP 5.64, HBA 8, HBD 1, PSA 82.84, QED 0.33
Compound (SMILES): FC(F)(F)c1ccc2c(c1)C1=NCCCN1C(=S)S2
InChIKey: SRNBQQLYBCYORW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.35, ALogP 3.55, HBA 3, HBD 0, PSA 15.6, QED 0.68
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2cccc(I)c2)cc1
InChIKey: DBOBUBALPHWFKQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant N-terminal domain of MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 673.94, ALogP 6.32, HBA 4, HBD 3, PSA 111.73, QED 0.13
Compound (SMILES): COc1ccc(Oc2ccc(C(C)N(C)c3ncc4c(N)nc(N)nc4n3)cc2)cc1OC
InChIKey: QBXOUGNXBQGZOW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: T1VXA1
Assay: Inhibition of recombinant Schistosoma mansoni sirtuin 2 (21 to 322 residues) expressed in Escherichia coli BL21(DE3) cells using ZMAL as substrate after 1 hr in presence of NAD+ by homogeneous fluorescence based analysis
Measurement: IC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 447.5, ALogP 3.59, HBA 10, HBD 2, PSA 134.53, QED 0.43
Compound (SMILES): Cc1ccc2nc(C(O)(c3ccccc3)c3ncccc3F)n(C)c2c1
InChIKey: UOJLTUAOVMKKQO-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.39, ALogP 3.7, HBA 4, HBD 1, PSA 50.94, QED 0.61
Compound (SMILES): Cc1cc(=O)n2c(C(=O)N/N=C/c3ccc(N4CCN(C)CC4)cc3)nn(-c3ccc(S(N)(=O)=O)cc3)c2n1
InChIKey: KMLUCGSIPFSIST-JVWAILMASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 4953.5 nM (pChEMBL 5.300000190734863)
Descriptors: MW 549.62, ALogP 0.35, HBA 11, HBD 2, PSA 160.29, QED 0.26
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3Cc2cccc(Br)c2)n(C)c1=O
InChIKey: ZVQLGURDERQWHN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 418.3, ALogP 2, HBA 7, HBD 0, PSA 65.06, QED 0.64
Compound (SMILES): CC(O)c1ccc2c(-c3cccc(C(N)=S)c3)cn(CC(CF)CF)c2c1
InChIKey: ASMYFCOGVTZHSX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 388.48, ALogP 4.55, HBA 3, HBD 2, PSA 51.18, QED 0.58
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: OEIKCEOJZCAIBN-HKRJXKALSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1752.06
Compound (SMILES): CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(C)cc4)nc3c2)CC1
InChIKey: IAYALVQEDOOQSS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of SMYD3 (unknown origin) using MAP3K2 peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by MTase Glo reagent based luminescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 451.95, ALogP 5.17, HBA 4, HBD 0, PSA 62.74, QED 0.55
Compound (SMILES): O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2ccccc23)nc2c1CCCC2
InChIKey: LZWJZQDOBCFTSD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 380.49, ALogP 2, HBA 5, HBD 2, PSA 72.46, QED 0.85
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(-c3ccn(CC(=O)N(C)C)c(=O)c3)ccc2n1
InChIKey: ROECCQZUZVLYSN-MRXNPFEDSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 509.53, ALogP 5.05, HBA 6, HBD 1, PSA 80.12, QED 0.39
Compound (SMILES): CCc1cc(C(=O)O)c2c(C(C)C)nn(-c3ccc(I)cc3)c2n1
InChIKey: AZJAKSUKRQSSES-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha LBD expressed in human HepG2 cells after 24 hrs by renilla luciferase reporter gene assay
Measurement: EC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 435.26, ALogP 4.41, HBA 4, HBD 1, PSA 68.01, QED 0.62
Compound (SMILES): O=C(/C=C/c1cc(O)ccc1O)CCc1ccccc1
InChIKey: ZAAMCRCSDBCHED-VQHVLOKHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL cells assessed as reduction in leukotriene formation preincubated for 5 mins followed by thapsigargin stimulation measured after 15 mins by RP-HPLC analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 268.31, ALogP 3.31, HBA 3, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): CCCc1nc2c(C)cccc2n1Cc1ccc2c(n1)COc1ccccc1/C2=C(\C)c1noc(=O)[nH]1
InChIKey: LLEDACKAJBGRSV-NLRVBDNBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of chimeric GAL4-fused human PPARgamma transfected in HEK293EBNA cells measured at 24 hrs after drug treatment by steady-Glo luciferase assay reagent based luminescence assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 493.57, ALogP 5.29, HBA 7, HBD 1, PSA 98.83, QED 0.36
Compound (SMILES): CCN1CCCC2CN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC21
InChIKey: CFIPXNYLHIQJRA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 expressed in Escherichia coli using histone as substrate by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 434.52, ALogP 3.21, HBA 4, HBD 1, PSA 69.3, QED 0.68
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(CCCNC(C)=O)c2c1
InChIKey: WBIFXNAZOFNDTO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by FRET-based Lantha-screen Eu kinase binding assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 311.38, ALogP 3.03, HBA 4, HBD 1, PSA 56.15, QED 0.74