lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@]24C[C@@H]2COc2cc(C(F)(F)F)ccc24)C3=O)cn1
InChIKey: TZQLYCNVGXOARB-MWTRTKDXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells co-expressing human wild type APP assessed as reduction in amyloid beta 42 levels after 24 hrs by ELISA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 470.45, ALogP 3.17, HBA 6, HBD 0, PSA 69.36, QED 0.59
Compound (SMILES): CNc1nc(N[C@@H]2[C@@H]3CC[C@H]2CN(c2cc(C)ncn2)C3)nc2c1C(C)(C)CN2C1CC(F)(F)C1
InChIKey: JLCXGJQYHXOZNG-CWPLJXCYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) assessed as reduction in amyloid beta (1 to 42) production after 60 mins by cell based AlphaLisa assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 484.6, ALogP 3.84, HBA 8, HBD 2, PSA 82.1, QED 0.66
Compound (SMILES): CNc1nc(Nc2ccc(-n3cc(C)nc3C)c(F)c2)nc2c1C(C)(C)CN2c1ccc(F)cc1
InChIKey: IKJZUNNQQQRVRP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human H4 cells harboring APP695 K595N/M596L swedish mutant after 24 hrs by AlphaLisa assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 475.55, ALogP 5.77, HBA 7, HBD 2, PSA 70.9, QED 0.38
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@]24C[C@@H]2COc2cc(C(F)(F)F)ccc24)C3=O)cn1
InChIKey: TZQLYCNVGXOARB-MWTRTKDXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells co-expressing human wild type APP assessed as reduction in amyloid beta 42 levels after 24 hrs by ELISA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 470.45, ALogP 3.17, HBA 6, HBD 0, PSA 69.36, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: MVDANGVXAPKBMQ-JPRYDEJLSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1047.24
Compound (SMILES): C[C@H](O)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(O)cc(O)c1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: CHZOSMYJXWQSAS-WGXRPPGPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition by FRET based assay
Measurement: IC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 582.6, ALogP 2.89, HBA 7, HBD 5, PSA 147.4, QED 0.23
Compound (SMILES): CCCCc1nc(=O)c(Cc2ccc(OC)cc2)c(O)n1-c1c(OC)cccc1OC
InChIKey: COQJEZJXUKTIIN-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 424.5, ALogP 3.9, HBA 7, HBD 1, PSA 82.81, QED 0.56
Compound (SMILES): O=C(O)c1c(F)ccc2c1OB(O)[C@@H]1C[C@H]21
InChIKey: KOHUFVUIYUCFNG-PHDIDXHHSA-N
Target: Beta-lactamase OXA-23 (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q9L4P2
Assay: Inhibition of Acinetobacter baumannii OXA-23 using nitrocefin as substrate preincubated for 10 mins followed by substrate addition measured every 10 secs for 10 mins by spectrophotometrically analysis
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 221.98
Compound (SMILES): CN1CCc2cccc3c2C1Cc1cc2sc(N)nc2cc1-3
InChIKey: AIMDPLGOXOIQBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-WAY100635 from human 5-HT1A receptor expresssed in stable CHO cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 307.42, ALogP 3.63, HBA 4, HBD 1, PSA 42.15, QED 0.69
Compound (SMILES): O=C(c1ccc2ccccc2n1)N1CCCN(Cc2ccccc2)CC1
InChIKey: SVXSDANQUOGVHF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 345.45, ALogP 3.58, HBA 3, HBD 0, PSA 36.44, QED 0.73
Compound (SMILES): C[C@H](O)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: BNSCSUPVMIEMEL-QOKIKDITSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition by FRET based assay
Measurement: IC50 = 6.56 nM (pChEMBL 8.180000305175781)
Descriptors: MW 559.6, ALogP 1.78, HBA 9, HBD 5, PSA 190.54, QED 0.13
Compound (SMILES): CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCC(=O)N1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIKey: NFVOQIBLULLJQF-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of MRS4174 binding to human P2Y14R expressed in CHO cells pre-incubated for 30 mins before MRS4174 addition and further incubated for 30 mins at pH 7.4 by flow cytomtery based competitive fluorescence assay
Measurement: IC50 = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 897, ALogP 7.24, HBA 10, HBD 2, PSA 151.32, QED 0.06
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CN2CCN(CC3CSC4(CCCCC4)O3)CC2)cc1
InChIKey: NLFXHRLGWYAVOU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 150 mins by scintillation counting analysis
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 346.54, ALogP 3.6, HBA 4, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): CC(C)CNc1nc(-c2ccccc2)nn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: JJRQWDYTBOLVKS-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 426.52, ALogP 4.42, HBA 6, HBD 2, PSA 84.21, QED 0.46
Compound (SMILES): O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccc(O)cc1
InChIKey: PSVGRKJKBCOGAQ-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) assessed as reduction in IsdA (64 to 323 residues) transpeptidation incubated for 20 mins by SDS-PAGE analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 350.4, ALogP 2.97, HBA 6, HBD 1, PSA 64.23, QED 0.62
Compound (SMILES): CC[C@@]12C=C(COC(=S)N(C(=O)c3ccccc3)c3ccccc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: YRVJXGXRMUFRFN-FJQKOURKSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 47640 nM (pChEMBL 4.320000171661377)
Descriptors: MW 547.72, ALogP 7.23, HBA 5, HBD 0, PSA 37.71, QED 0.25
Compound (SMILES): NCCCN(CCc1ccccc1)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccco1
InChIKey: UAMDHZJOGXWLGH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 246.7 nM (pChEMBL 6.610000133514404)
Descriptors: MW 498.65, ALogP 2.39, HBA 6, HBD 2, PSA 122.87, QED 0.35
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[nH]1
InChIKey: QTFSPXLSJGNNTK-VCHYOVAHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.37, ALogP 2.17, HBA 6, HBD 2, PSA 130.35, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC)/C(=C/CCCN1CCCCC1)OC2=O
InChIKey: YNNVUGXRCKGSEB-PXNMLYILSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 331.41, ALogP 3.48, HBA 5, HBD 0, PSA 48, QED 0.59
Compound (SMILES): NC(=O)CN1CCCc2cc(OCc3ccccc3F)ccc2C1
InChIKey: VCEGBGLMFZZCIF-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 328.39, ALogP 2.64, HBA 3, HBD 1, PSA 55.56, QED 0.92
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Nc3ccc(F)cn3)ccc21
InChIKey: SVWTUBWGCQRICJ-LJQANCHMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 532.52, ALogP 5.36, HBA 6, HBD 1, PSA 86.11, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CCCN(C)C(=O)c2ccccc2-c2c3ccc(=[N+](CC)CC)cc-3oc3cc(N(CC)CC)ccc23)Cc2cn(nn2)CCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: DUQAGRBZNPNZJZ-ISHUZJTASA-O
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to fluorescein-labeled D570-A583 epitope of human MMP2 expressed in Escherichia coli BL21(DE3) RIL incubated for 30 mins by FRET assay
Measurement: Kd = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 1516.85
Compound (SMILES): C[N+]12CCC(CC1)[C@@H](OC(=O)Nc1ccc(F)cc1-c1ccc(F)c(Cl)c1)C2.O=C[O-]
InChIKey: HKPPIWQCMWINRK-CUFOPZHFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 407.87, ALogP 5.07, HBA 2, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): O=C1C=CC(=O)C(c2ccc(CN3CCCC3)c(NS(=O)(=O)c3ccc(F)cc3)c2)=C1
InChIKey: HIGKIYFRESZLSO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of SET7 (unknown origin) using biotinylated histone polypeptide as substrate in presence of SAM by AlphaLISA assay
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 440.5, ALogP 3.31, HBA 5, HBD 1, PSA 83.55, QED 0.7
Compound (SMILES): COc1cc2c(cc1Nc1ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4)cc1)CN(C)C2
InChIKey: WNAQQRARQDUVBG-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 catalytic domain (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 493.57, ALogP 5.25, HBA 8, HBD 3, PSA 94.65, QED 0.35
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)c3ccc(OC)cc3F)CC2)c(F)c1
InChIKey: NWSKAHDSCGOVCK-UHFFFAOYSA-N
Target: Carbamoyl-phosphate synthase [ammonia], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P31327
Assay: Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level preincubated for 20 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 389.4, ALogP 3.72, HBA 4, HBD 0, PSA 55.84, QED 0.73
Compound (SMILES): Clc1ccc2nc(CN3CCNCC3)oc2c1
InChIKey: CHBHVUZVWJUTBN-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to IVLM methyl-labeled SOS1 catalytic domain (566 to 1046 residues) (unknown origin) by 1H-13C HMQC NMR analysis
Measurement: Kd = 1900000 nM (pChEMBL 2.7200000286102295)
Descriptors: MW 251.72, ALogP 1.89, HBA 4, HBD 1, PSA 41.3, QED 0.89
Compound (SMILES): Fc1ccc(C2CCCn3nc(N[C@@H]4[C@@H]5CC[C@H]4CN(c4cc(Cl)ncn4)C5)nc32)c(F)c1F
InChIKey: CQJPGWWRMJAIPD-YIPADXMWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 489.93, ALogP 4.39, HBA 7, HBD 1, PSA 71.76, QED 0.43
Compound (SMILES): Cc1nn(C2CCOC2)c2ncc(C(=O)c3ccccc3O)cc12
InChIKey: BWMQNYPDKFLSGN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 323.35, ALogP 2.64, HBA 6, HBD 1, PSA 77.24, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(Oc1ccccn1)nn2C1CC1
InChIKey: LCEKNFBSODPXKS-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition Assay: Certain of the compounds prepared as described above were assayed to determine their IC50 for inhibition of T. gondii CDPK1 (tgCDPK1). At least three independent replicates of the assay were conducted for each compound tested.
Measurement: IC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 268.28, ALogP 1.93, HBA 7, HBD 1, PSA 91.74, QED 0.78
Compound (SMILES): Cc1cccc(C2C([N+](=O)[O-])C(Cc3c[nH]cn3)NC23c2ccccc2-c2nc4ccccc4nc23)c1
InChIKey: FXEUHDCDRKHKGM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 488.55, ALogP 4.53, HBA 6, HBD 2, PSA 109.63, QED 0.28
Compound (SMILES): Fc1ccc(-c2cncn2-c2ccc(Br)cc2)cc1
InChIKey: IPZCHQCLTCGHMA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of interaction of HIV-1 IN with LEDGF/p75 (unknown origin) preincubated with enzyme for 30 mins followed by further incubation with LEDGF/p75 for 1 hr by Alphascreen assay
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.16, ALogP 4.44, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Cn1cc(NC(=O)CCc2nc(-c3ccc(O)cn3)no2)c(C(=O)O)c1
InChIKey: RXJQTLSBGIYEGR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from GRP109A receptor (unknown origin) expressed in 293-EBNA cell membranes by liquid scintillation analysis
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 357.33, ALogP 1.45, HBA 8, HBD 3, PSA 143.37, QED 0.6
Compound (SMILES): CC(C)c1cc(-c2nn[nH]c2-c2ccc3c(c2)OCCO3)c(O)cc1O
InChIKey: MNNABLCTSKTYDP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant HSP90alpha (unknown origin) incubated for 24 hrs in presence of 1-FITC3 probe by fluorescence polarization assay
Measurement: IC50 = 168.84 nM (pChEMBL 6.769999980926514)
Descriptors: MW 353.38, ALogP 3.44, HBA 6, HBD 3, PSA 100.49, QED 0.67
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1OCC1(F)CNC1
InChIKey: LBPLUUDMTWXBMU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 473.96, ALogP 4.26, HBA 6, HBD 1, PSA 71.53, QED 0.54
Compound (SMILES): CC(C)c1onc(-c2ccccc2)c1COc1ccc(COc2cccc(C(=O)O)c2)cc1
InChIKey: DAAUMPZTIHUHTE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activation of human PPAR-delta LBD expressed in HEK293T cells assessed as induction of receptor activation incubated for 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.5, ALogP 6.32, HBA 5, HBD 1, PSA 81.79, QED 0.33
Compound (SMILES): c1cc(NC2CCCNC2)c2ccncc2c1
InChIKey: ALCJHEHAIODSCG-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 227.31, ALogP 2.4, HBA 3, HBD 2, PSA 36.95, QED 0.83
Compound (SMILES): Cc1cnccc1-c1nc(-c2ccccc2F)c2c(n1)[C@]1(C)C=C(C#N)C(=O)[C@H](C)[C@H]1CC2
InChIKey: ZQPNNAKDHKLGBK-YIPKYWMUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 438.51, ALogP 5.14, HBA 5, HBD 0, PSA 79.53, QED 0.55
Compound (SMILES): N=c1oc2c(O)cccc2cc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: GBMLRSFSAQCBHP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as reduction in S-tetralol-induced dehydrogenase activity by measuring NADPH level
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 348.28, ALogP 3.89, HBA 4, HBD 3, PSA 86.32, QED 0.66
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(C(=O)N4CCN(C)CC4)cc3)sc2c1
InChIKey: XPTPNOLAWYCTCK-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 410.5, ALogP 2.94, HBA 6, HBD 1, PSA 74.77, QED 0.72
Compound (SMILES): CCn1c(-c2ccccc2-c2ccc(C)cc2C)nc2cc(C(=O)NC)ccc21
InChIKey: AAUYSFKQQJKKDD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) assessed as inhibition constant
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 383.5, ALogP 5.37, HBA 3, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): O=C(O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCC(=O)N3Cc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIKey: CWWDQYZOVPTOGW-DEOSSOPVSA-N
Target: Ataxin-2 (SINGLE PROTEIN), Mus musculus
UniProt: O70305
Assay: Inhibition of recombinant mouse N-terminal polyHis-tagged ATX-beta (Ser49 to Ile862 residues) expressed in HEK293 cells assessed as reduction in cleavage of LPC into LPA and choline using LPC(16:0) as substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 526.51, ALogP 4.79, HBA 4, HBD 2, PSA 95.94, QED 0.42
Compound (SMILES): N#C/C(=C\c1coc(-c2cc(Cl)ccc2Cl)c1)C(=O)Nc1cccc2ncccc12
InChIKey: IVECIQOGZAMPGO-OQLLNIDSSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of sirtuin 2 (unknown origin)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 434.28, ALogP 6.35, HBA 4, HBD 1, PSA 78.92, QED 0.3
Compound (SMILES): Cc1cc(-c2ccc(=O)n(C)c2F)cc2cn(C3CCNCC3)nc12
InChIKey: ASPUHMNPVOLVMC-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl)amino)-6-oxohexyl)-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium trifluoroacetate from biotinylated human TLR8 extracellular domain (27 to 827 residues) expressed in Drosophila S2 cells after 30 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 340.4, ALogP 2.77, HBA 5, HBD 1, PSA 51.85, QED 0.73
Compound (SMILES): O=C(Nc1ccc(C2(C(=O)Nc3ccc(Cl)nc3)CCC2)cc1)c1cccc(Cl)c1
InChIKey: TTXKXLJFSQNVKD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of heme binding to IDO1 in interferon-gamma-induced human HeLa cells assessed as reduction in N-formylkynurenine production using L-tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 440.33, ALogP 5.7, HBA 3, HBD 2, PSA 71.09, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H](CC(C)C)C(N)=O
InChIKey: SOBDNYSDLXIUJP-KKUMJFAQSA-N
Target: Thrombospondin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07996
Assay: Inhibition of TSP1 in human myeloma cells assessed reduction in TGFbeta activity incubated for 1 hr by ELISA
Measurement: IC50 = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 401.51, ALogP -1.54, HBA 6, HBD 5, PSA 167.85, QED 0.23
Compound (SMILES): COc1ccc(O)c(C(=O)c2cnc3c(c2)c(C)nn3-c2cccc(Cl)c2)c1
InChIKey: ACEAWHCQGPPZNV-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 393.83, ALogP 4.33, HBA 6, HBD 1, PSA 77.24, QED 0.52
Compound (SMILES): CC1CN(CCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)C1
InChIKey: SZSVDSDJAHXIIN-DNOBIOAJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 485.59, ALogP 5.86, HBA 3, HBD 1, PSA 31.5, QED 0.45
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)Nc1ccccc1F
InChIKey: DWAZXCUGSIFGPW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 302.39, ALogP 4.16, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): Cc1ccnc(N[C@@H]2CC[C@@H]3[C@@H](C2)C[C@H]2C(=O)O[C@H](C)[C@H]2[C@H]3/C=C/c2ccc(-c3cccc(F)c3)cn2)n1
InChIKey: YJEODFGMMYWBOW-IBYBVDHSSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in KNRK cells assessed as inhibition of agonist-induced intracellular calcium mobilization by fluorimetric assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 512.63, ALogP 6.09, HBA 6, HBD 1, PSA 77, QED 0.42
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1ccc(N(C)C)cc1-3
InChIKey: BAXURZZYUIOFII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-WAY100635 from human 5-HT1A receptor expresssed in stable CHO cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 306.45, ALogP 4.28, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): C[C@@H]1COCCN1c1cc(-c2cnc3n2CCC3)c2ccnc(-c3ccn[nH]3)c2n1
InChIKey: IGVKRFFAXWAUKB-CQSZACIVSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 401.47, ALogP 3.05, HBA 7, HBD 1, PSA 84.75, QED 0.57
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@@H](c2ccc(S(=O)(=O)c3ccccc3)cc2)O1.[I-]
InChIKey: FPYOERQVOVHGLH-XLCHORMMSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 376.5, ALogP 2.68, HBA 4, HBD 0, PSA 52.6, QED 0.75
Compound (SMILES): Cc1cccc(C)c1NC(=O)CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: JRJLNFWLTBGCJQ-QRJOEMBSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in rat brain membranes incubated for 45 mins by liquid scintillation counting
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 392.54, ALogP 4.56, HBA 3, HBD 2, PSA 52.57, QED 0.8
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2Cc2ccc(F)cc2)c(C(F)F)c1F)C(F)(F)F
InChIKey: LRJKAYGDKHTSDL-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) assessed as dissociation constant by thermal shift binding assay
Measurement: Kd = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 680.62, ALogP 6.55, HBA 8, HBD 2, PSA 135.28, QED 0.17
Compound (SMILES): NNS(=O)(=O)CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: WVDCVJLTZCJMFH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 438.24, ALogP 0.42, HBA 9, HBD 5, PSA 167.76, QED 0.14
Compound (SMILES): COc1cc2c(cc1OC)/C(=C\CCCN1CCCCC1)OC2=O
InChIKey: YNNVUGXRCKGSEB-LZYBPNLTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 331.41, ALogP 3.48, HBA 5, HBD 0, PSA 48, QED 0.59
Compound (SMILES): O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1ccccc1F
InChIKey: HTPYBRVHGSSABF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 94.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 364.46, ALogP 5.94, HBA 1, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): COc1cccc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)c1
InChIKey: DBTVACRPZBKPKW-QJMCPCMJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 91.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 600.76, ALogP 6.82, HBA 6, HBD 1, PSA 64.05, QED 0.21
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\NC(=S)Nc1ccc(OC)cc1OC
InChIKey: MVPYYSGMDNNDMP-XFZBOOCUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 33578.2 nM (pChEMBL 4.46999979019165)
Descriptors: MW 555.79, ALogP 6.71, HBA 6, HBD 2, PSA 81.18, QED 0.23
Compound (SMILES): COc1ccc(NC(=O)N2CCCC3(CCC(=O)N(C4CC4)C3)C2)cc1
InChIKey: IPXGBJBXPNSNFW-UHFFFAOYSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Reversible inhibition of recombinant human KAT2 assessed as reduction in kynurenic acid formation using L-kynurenine as substrate by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.45, ALogP 3.09, HBA 3, HBD 1, PSA 61.88, QED 0.9
Compound (SMILES): Nc1cc(F)ccc1NC(=O)CCCCCNC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIKey: JCMSFINXMOAPQR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 519.55, ALogP 4.3, HBA 5, HBD 4, PSA 129.97, QED 0.18
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCS(C)(=O)=O)C4)C3)cnc12
InChIKey: OLALRJMAUPJFKD-MSOLQXFVSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by calcium 6 dye-based FLIPR assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 551.54, ALogP 4.24, HBA 8, HBD 0, PSA 84.22, QED 0.43
Compound (SMILES): Cc1c(CCC(=O)N[C@@H](CSCc2ccccc2)C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIKey: CGPKKSQRVMQUOA-QHCPKHFHSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) using 5'-(5,6 FAM-AAC GTC AGG GTC TTC C- BHQ1)-3' as substrate measured for every 1 min by fluorescence based assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 519.62, ALogP 5.16, HBA 6, HBD 2, PSA 109.75, QED 0.29
Compound (SMILES): CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)[C@H]2CC[C@H](N3CC(OC4CC4)C3)CC2)c2ncncc12
InChIKey: ZCELUQDLBPHBLC-HMXCVIKNSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPATGGVKKP-NTPEGBiot peptide as substrate preincubated with [3H]SAM for 4 to 5 hrs followed by substrate addition and measured after 20 hrs by Topcount reader analysis
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 564.76, ALogP 4.37, HBA 8, HBD 2, PSA 105.14, QED 0.37
Compound (SMILES): O=C(NCc1ccc(OCc2ccccc2)cc1)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: HSDFVFRHCNLNMJ-DEOSSOPVSA-N
Target: Ataxin-2 (SINGLE PROTEIN), Mus musculus
UniProt: O70305
Assay: Inhibition of recombinant mouse N-terminal polyHis-tagged ATX-beta (Ser49 to Ile862 residues) expressed in HEK293 cells assessed as reduction in cleavage of LPC into LPA and choline using LPC(16:0) as substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 414.51, ALogP 4.07, HBA 3, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): FC(F)(F)c1nc2ccccc2n1Cc1nnc(SCc2cn(-c3ccccc3)nn2)o1
InChIKey: SEXWYVLRDMRBQY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 457.44, ALogP 4.36, HBA 9, HBD 0, PSA 87.45, QED 0.35
Compound (SMILES): Cn1cc2c(n1)c(O)c(C(=O)NC13CC4CC(CC(C4)C1)C3)c(=O)n2CCCCF
InChIKey: JTXJOHIMMKHLOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from recombinant human CB1R expressed in HEK293 cell membranes
Measurement: Ki = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 416.5, ALogP 2.89, HBA 6, HBD 2, PSA 89.15, QED 0.71
Compound (SMILES): CSc1nc2ccccc2n1-c1csc(N)n1
InChIKey: XETYHBVIWWJXFY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 262.36, ALogP 2.79, HBA 6, HBD 1, PSA 56.73, QED 0.72
Compound (SMILES): C#CC(=O)N1CCCC(Nc2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: XIJUKXUEEJTWPU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos B cells assessed as reduction in BCR-stimulated calcium flux after 1 hr in dark condition measured for 180 sec
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 338.41, ALogP 1.92, HBA 3, HBD 3, PSA 91.22, QED 0.75
Compound (SMILES): CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(C3COC3)CC2)c2ccccc12
InChIKey: JBLCRBOBTLIFED-GOSISDBHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPATGGVKKP-NTPEGBiot peptide as substrate preincubated with [3H]SAM for 4 to 5 hrs followed by substrate addition and measured after 20 hrs by Topcount reader analysis
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 508.69, ALogP 4.27, HBA 6, HBD 2, PSA 79.36, QED 0.47
Compound (SMILES): O=C(CCCCCCCCC(=O)NCCCN1c2ccccc2CCc2ccc(Cl)cc21)NO
InChIKey: NKIHQAYZTNJYNF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in baculovirus infected Sf21 cells using RHK-K(Ac)-AMC as substrate measured after 60 mins by fluorimetric assay
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 486.06, ALogP 5.71, HBA 4, HBD 3, PSA 81.67, QED 0.19
Compound (SMILES): CCOc1cc(Cl)c(C(=O)NC(=O)Nc2ncc(C)s2)cc1N1CCOCC1
InChIKey: TXEAMLIEAGQHDO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 424.91, ALogP 3.3, HBA 7, HBD 2, PSA 92.79, QED 0.76
Compound (SMILES): C=CC(=O)N1CCCC(Nc2nc(Nc3ccc4c(c3)COB4O)ncc2C(F)(F)F)C1
InChIKey: HNXGEFPTUJFYLR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using Ulight-Poly GT as substrate incubated for 2 hrs by Lanthascreen TR-FRET assay
Measurement: IC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 447.23
Compound (SMILES): COc1cc2c(cc1O)C(c1c(Cl)cccc1Cl)CN(C)CC2
InChIKey: NMKSECCQSQUWGT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin)
Measurement: Ki = 144.6 nM (pChEMBL 6.840000152587891)
Descriptors: MW 352.26, ALogP 4.33, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(=O)O)cc2)cc1
InChIKey: QATVMRWJEDPWIC-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 309.28, ALogP 1.81, HBA 3, HBD 3, PSA 103.7, QED 0.58
Compound (SMILES): Cc1c(C(=O)N/N=C\c2ccc(Br)cc2O)oc2cccc(O)c12
InChIKey: YUZRXRUQBSLWQQ-UWVJOHFNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 389.2, ALogP 3.68, HBA 5, HBD 3, PSA 95.06, QED 0.47
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)C(=O)N1CC[C@@H](c2ccccc2)C1
InChIKey: LABAXFOIJDVUCD-QGZVFWFLSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.84, ALogP 3.86, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): CCOC(=O)C1=C(O)C2(CCC(=CC(=O)OC)CC2)c2ccc(Cl)cc2C1=O
InChIKey: AQWRVLSMBNNVEF-BENRWUELSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 404.85, ALogP 3.82, HBA 6, HBD 1, PSA 89.9, QED 0.47
Compound (SMILES): Cc1cccc(C(=O)O)c1OCCc1cc(-c2ccc3c(c2)[C@H](N)CO3)cc(C(C)C)c1
InChIKey: RMBUAWJTXKFYEO-XMMPIXPASA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 431.53, ALogP 5.5, HBA 4, HBD 2, PSA 81.78, QED 0.52
Compound (SMILES): Cc1coc(C(=O)CCCCC[C@H](NC(=O)C2CCN(C)CC2)c2ncc(-c3ccc(F)cc3)[nH]2)n1
InChIKey: UPTHKGNCOWCZQD-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC1 expressed in HEK293F cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 495.6, ALogP 4.84, HBA 6, HBD 2, PSA 104.12, QED 0.29
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C(=O)C[C@H](N)C(=O)O)CC2)cc1
InChIKey: VENAEGAXPLJVLB-VWLOTQADSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HT2A receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of serotonin hydrochloride-induced calcium flux preincubated for 1 hr followed by serotonin hydrochloride addition by calcium 6 dye based FLIPR assay
Measurement: IC50 = 34.65 nM (pChEMBL 7.460000038146973)
Descriptors: MW 528.63, ALogP 3.37, HBA 5, HBD 3, PSA 125.2, QED 0.41
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3c(C(F)F)ccnc32)CC1
InChIKey: AUBKOASTNWNWLZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human H1 histamine receptor expressed in CHO cells after 1 hr by calcium 5 dye-based FLIPR assay
Measurement: Kd = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 432.9, ALogP 5.83, HBA 3, HBD 0, PSA 42.43, QED 0.6
Compound (SMILES): CCCC(=O)Nc1ccc(-c2ccc(-c3c[nH]c([C@@H]4CCCN4C(=O)[C@H](NC(=O)c4cccc(NC(=O)OCc5ccccc5)c4)c4ccccc4)n3)cc2)cc1
InChIKey: TXYDASDSSQCXAM-DUAROTRBSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in Hepatitis C virus subtype 1a replicon infected in human HuH7 cells assessed as reduction in viral replication
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 760.89, ALogP 9.07, HBA 6, HBD 4, PSA 145.52, QED 0.09
Compound (SMILES): O=c1n(CCCCN2CCN(c3cccc4sccc34)CC2)nc2ccc(Cl)cn12
InChIKey: HLDHQIOVGJCOFD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) by HTRF cAMP assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 441.99, ALogP 3.97, HBA 7, HBD 0, PSA 45.78, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)OCOP(=O)(NCc1ccccc1)C1CCCN(O)C1=O
InChIKey: ZRGOVAHUIMPWHY-UHFFFAOYSA-N
Target: Alpha-enolase (SINGLE PROTEIN), Homo sapiens
UniProt: P06733
Assay: Inhibition of ENO1 in overexpressed human D423 cells incubated for 5 days by crystal violet staining based spectrophotometry
Measurement: IC50 = 3945 nM (pChEMBL 5.400000095367432)
Descriptors: MW 398.4, ALogP 2.91, HBA 6, HBD 2, PSA 105.17, QED 0.31
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-c2cn(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: WYKMWZDXNRNMFC-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of Alexafluor488 labeled 4-(4-(1-(4-(1-(6-(4-(6-amino-3-imino-4,5-disulfo-3H-xanthen-9-yl)-3-carboxybenzamido)hexyl)-1H-1,2,3-triazol-4-yl)butyl)piperidin-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoic acid from human P2Y14 expressed in CHO cells measured after 30 mins by FACScalibur flow cytometry analysis
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 492.5, ALogP 5.79, HBA 5, HBD 2, PSA 80.04, QED 0.37
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(N2CCCCC2)c2ccccc2n(C)c1=O
InChIKey: XLZIGNHVEZZVFI-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human recombinant C-terminal FLAG-tagged SMS2 expressed in Freestyle293 cell membrane using C14-phosphatidylcholineD72 and C17-ceramide pre-incubated for 60 mins followed by incubation with substrate for 30 mins measured by RapidFire/MS assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 525.49, ALogP 5.84, HBA 4, HBD 0, PSA 45.55, QED 0.4
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3csc(-c4cccc(Oc5ccccc5)c4)n3)CCCC2)cc1
InChIKey: YVDXELRCULHREU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.59, ALogP 6.17, HBA 6, HBD 3, PSA 100.55, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2ccc3nc(Nc4ccccc4C#N)nn3c2)cc1
InChIKey: NPFDATLLJCMHGN-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 426.48, ALogP 5.36, HBA 7, HBD 2, PSA 104.34, QED 0.46
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCS[C@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1
InChIKey: YGFUOBBTHVRKKB-NRFANRHFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human recombinant OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 449.52, ALogP 3.19, HBA 8, HBD 0, PSA 81.73, QED 0.47
Compound (SMILES): COc1nn(-c2cccnc2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIKey: KHIKMRTUDHIHMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using myelin basic protein substrate preincubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-binding method
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 404.43, ALogP 2.76, HBA 9, HBD 1, PSA 112.64, QED 0.53
Compound (SMILES): O=S(=O)(CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)N1CCC1
InChIKey: NEDJIAIWKAUPNC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 463.29, ALogP 1.67, HBA 8, HBD 3, PSA 132.95, QED 0.24
Compound (SMILES): CCN(C(=O)c1ccc(C(=O)NO)cc1)c1cccc(C(C)(C)C)c1
InChIKey: JSCVKEPGGJIXFQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged and N-terminal GST-tagged full length human HDAC3 expressed in baculovirus expression system co-expressed with human NCOR2 using FAM-RHKK(Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 340.42, ALogP 3.77, HBA 3, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): CCP(=O)(OC)c1ccc2nc(-c3ccc4ccncc4c3)oc2c1
InChIKey: GDSCUSWZVZZQGW-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 352.33, ALogP 4.61, HBA 5, HBD 0, PSA 65.22, QED 0.5
Compound (SMILES): CCn1[nH]c2cc(-c3c(C)nc4c(OCc5ccc(-c6ccc(F)cc6)cc5)cccn34)ccc2c1=O.Cl
InChIKey: DXHSICWUAHWKJF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 492.55, ALogP 6.36, HBA 5, HBD 1, PSA 64.32, QED 0.29
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5cn[nH]c5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: PLWQRLAFMYHQGR-OGICNVKRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 560.7, ALogP 5.53, HBA 6, HBD 2, PSA 83.5, QED 0.28
Compound (SMILES): COc1cccc2nn(CCCCN3CCN(c4cccc5sccc45)CC3)c(=O)n12
InChIKey: GIBQHBGCKQERBV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) by HTRF cAMP assay
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 437.57, ALogP 3.32, HBA 8, HBD 0, PSA 55.01, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)C1CCN(C(=O)c2cccc(O)c2)CC1
InChIKey: XZZNKXQEPVYJLM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL pre-incubated for 5 mins before MAGL substrate addition and further incubated for 10 mins
Measurement: IC50 = 1774 nM (pChEMBL 5.75)
Descriptors: MW 393.27, ALogP 4.19, HBA 3, HBD 2, PSA 69.64, QED 0.82