lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1c2noc(-c3ccc4ccccc4n3)c2CCN1C(=O)c1ccc(F)cc1
InChIKey: YZMKIGLDJXEFEW-AWEZNQCLSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonistic activity against NK3R (unknown origin) expressed in CHO cells assessed as inhibition of NKB-induced intracellular calcium flux by Calcium 4 assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 387.41, ALogP 4.79, HBA 4, HBD 0, PSA 59.23, QED 0.5
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: QSWDLGUUULCVHV-BFVDTXDESA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 1061 nM (pChEMBL 5.96999979019165)
Descriptors: MW 2900.55
Compound (SMILES): COc1ccc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cn1
InChIKey: HCUHUHYJALOPBO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal FLAG-tagged full-length p110alpha/human p85alpha expressed in Sf9 insect cells using PIP2 as substrate by kinase-glo assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 351.41, ALogP 3.57, HBA 6, HBD 0, PSA 66.36, QED 0.72
Compound (SMILES): CCc1nc(N)[nH]c1-c1cn(S(=O)(=O)c2ccccc2)c2ccc(OC)cc12.Cl
InChIKey: OJEVJBAXYUQNKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 396.47, ALogP 3.42, HBA 6, HBD 2, PSA 103, QED 0.54
Compound (SMILES): CC1(C)[N+]([O-])=c2ccc([N+](=O)[O-])cc2=[N+]1[O-]
InChIKey: YLVSVJDCTDBERH-UHFFFAOYSA-N
Target: Separin (SINGLE PROTEIN), Homo sapiens
UniProt: Q14674
Assay: Inhibition of epitope-tagged separase (unknown origin) using Rad21-MCA as substrate preincubated for 1 hr followed by substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 223.19, ALogP -0.68, HBA 4, HBD 0, PSA 95.28, QED 0.27
Compound (SMILES): CCN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc4c(s3)C(=O)NCC4)c2)cc1
InChIKey: YQOAIPQYWVGLAI-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 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 442.57, ALogP 2.99, HBA 6, HBD 2, PSA 105.39, QED 0.63
Compound (SMILES): CC(C)c1[nH]c2nc(N)nn2c(=O)c1Cc1cc(Cl)cc(Cl)c1
InChIKey: SCSTUPQPTWXCHZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 352.23, ALogP 3.02, HBA 5, HBD 2, PSA 89.07, QED 0.76
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: JAHZZERYOWPURL-DWACAAAGSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 480.57, ALogP 3.76, HBA 6, HBD 2, PSA 86.38, QED 0.46
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GCLKVXOCZDHVEF-DOERNWQRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1821.12
Compound (SMILES): N#Cc1ccc(Cn2nccc2-c2cc(F)c3nnn(-c4ccc5[nH]c(=O)[nH]c5c4)c3c2)cc1
InChIKey: OWTSFHUTRMIOGF-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells in 2 % DMSO using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 450.44, ALogP 3.51, HBA 7, HBD 2, PSA 120.97, QED 0.43
Compound (SMILES): COc1ccccc1-c1n[nH]c2nc(N[C@H]3CC[C@H](NS(=O)(=O)CCC(F)(F)F)CC3)nc(OC)c12
InChIKey: UMNCFEICPGXRSJ-HDJSIYSDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 528.56, ALogP 3.63, HBA 8, HBD 3, PSA 131.12, QED 0.38
Compound (SMILES): CCc1cccc(N2CCN(CC(O)CCNC(=O)c3nc(C)c[nH]3)CC2)c1Cl
InChIKey: KGPBMAROMMRKCL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2L receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 419.96, ALogP 2.24, HBA 5, HBD 3, PSA 84.49, QED 0.61
Compound (SMILES): Cc1cc(-n2cc(C(=O)N(C)C)c3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)[nH]n1
InChIKey: GYPCQEWODOUOAU-ZDUSSCGKSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incubated for 10 mins followed by ATP addition and measured after 60 mins by HTRF method
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 407.45, ALogP 3.47, HBA 6, HBD 2, PSA 91.73, QED 0.53
Compound (SMILES): O=S(=O)(CSc1nnc(Br)n1Cc1ccc(Br)c2ccccc12)Nc1cncc(C(F)(F)F)c1
InChIKey: OAYABYPCLYZEDN-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as reduction in [8-14C]uric acid uptake
Measurement: IC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 637.3, ALogP 5.91, HBA 7, HBD 1, PSA 89.77, QED 0.25
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(C(=O)O)c2)c1
InChIKey: MLORPNNAFVCIAY-OAQYLSRUSA-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 455.51, ALogP 2.9, HBA 5, HBD 4, PSA 136.04, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC([C@@H](N)Cc1ccc(O)cc1)C(F)(F)F)C(=O)O
InChIKey: OETDPZYJAJJPFK-REFWVTMDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor (unknown origin) expressed in CHO cells
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 609.65, ALogP 1.24, HBA 7, HBD 7, PSA 182.88, QED 0.15
Compound (SMILES): CCN(CC)P(=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: CUPWFRGLWZHRST-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 = 521.3 nM (pChEMBL 6.28000020980835)
Descriptors: MW 368.4, ALogP 2.57, HBA 4, HBD 1, PSA 89.7, QED 0.76
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4ncccc4Cl)CC3)n[nH]c2N1
InChIKey: GNPGUNVMZCESMH-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 415.8, ALogP 2.93, HBA 5, HBD 3, PSA 94.14, QED 0.7
Compound (SMILES): Cc1c(C(=O)N2CCN3C(=O)CC[C@@H]3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: NSRZKLRPWAOFPF-GFCCVEGCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.4, ALogP -0.04, HBA 7, HBD 1, PSA 108.6, QED 0.67
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(OC(C)=O)C(F)(F)COC(C)=O)cc21
InChIKey: LXOILSAKILMTFI-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 522.55, ALogP 5.14, HBA 7, HBD 1, PSA 90.65, QED 0.31
Compound (SMILES): CC(C)(C)n1c(=O)cc(-c2cc3ccccc3s2)[s+]1[O-]
InChIKey: WCVRGBYHJOUJQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1834.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 305.42, ALogP 4.21, HBA 4, HBD 0, PSA 45.06, QED 0.63
Compound (SMILES): CCCNc1nc(-c2c[nH]c3ncncc23)nc2cnccc12
InChIKey: YLKBMNQDDNWYHJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 305.35, ALogP 2.79, HBA 6, HBD 2, PSA 92.27, QED 0.6
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCc2c(sc3ncnc(Nc4ccc(Br)cc4)c23)C1
InChIKey: LBRBFGWNOZSPKZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 546.43, ALogP 4.85, HBA 8, HBD 1, PSA 118.33, QED 0.28
Compound (SMILES): Cc1c(C(=O)N2CCC(Cc3ccccc3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: RYPJOXCBAHADSU-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.51, ALogP 2.85, HBA 5, HBD 1, PSA 83.88, QED 0.71
Compound (SMILES): COc1ccc(C(=O)OCc2ccccc2-n2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)cc1
InChIKey: OIYPJAXDTUWFCJ-NRFANRHFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 510.55, ALogP 2.35, HBA 9, HBD 4, PSA 156.7, QED 0.17
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(P(=O)(O)O)c(OCC)c2)c1)[C@@H](CC)N(O)C=O
InChIKey: QKGAJYRKHWRULS-DHIUTWEWSA-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 563.59, ALogP 3.18, HBA 6, HBD 5, PSA 165.5, QED 0.05
Compound (SMILES): CC1(C(=O)O)CC1
InChIKey: DIZKLZKLNKQFGB-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 100.12, ALogP 0.87, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CC(CC(=O)Nc1ccc(CCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)CC(C)(C)C
InChIKey: BPDXUFOLKSRLPV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 493.65, ALogP 4.89, HBA 5, HBD 5, PSA 114.45, QED 0.24
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: FONDNVAUFDYJKF-HLAWJBBLSA-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-E1 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 662.65, ALogP 1.69, HBA 10, HBD 7, PSA 262.11, QED 0.03
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)C2(c3ccccc3Cl)CC2)ccc1Oc1cccc(Cl)c1
InChIKey: JXAOITUGCKTSTF-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins and measured every 2 secs for 120 secs by Fluo8-AM staining based FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 477.37, ALogP 5.1, HBA 4, HBD 2, PSA 98.49, QED 0.52
Compound (SMILES): CC(C)(CC(=O)O)CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: FIALYNPVSJCETI-LCCBHBCZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 683.97, ALogP 8.57, HBA 5, HBD 3, PSA 130, QED 0.12
Compound (SMILES): COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)N(C(=O)[C@H](C)NC(=O)C(F)(F)c3cc(Cl)ccc3Cl)C2)cc1
InChIKey: WUPGHSVAXSWKNO-DYVFNWQESA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 851.62, ALogP 4.21, HBA 8, HBD 3, PSA 168.05, QED 0.18
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccn2nncc2c1)c1ccccc1
InChIKey: KIYAPEJXHLPCPO-PMYIIVIUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 395.46, ALogP 5.2, HBA 4, HBD 1, PSA 67.49, QED 0.36
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4ccc(C5CC5)cn4)CC3)n[nH]c2N1
InChIKey: GCLNIDQDXFXQLE-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 421.42, ALogP 3.16, HBA 5, HBD 3, PSA 94.14, QED 0.71
Compound (SMILES): CC(C)Cn1cc(-c2n[nH]c3ccnc(NC4CCOCC4)c23)cn1
InChIKey: MLGPDZDUXHZFHD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system by radiometric assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 340.43, ALogP 3.07, HBA 6, HBD 2, PSA 80.65, QED 0.75
Compound (SMILES): Cn1c(Sc2c(F)cc(C(=O)NO)cc2F)nnc1-c1ccc(CN2CCCCC2)cc1
InChIKey: SHNJZAGASSZXSM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 459.52, ALogP 4.02, HBA 7, HBD 2, PSA 83.28, QED 0.43
Compound (SMILES): Cc1cc(C)n(C(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3Cl)C2)n1
InChIKey: PHEMBPYKKQICGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 424.91, ALogP 2.11, HBA 6, HBD 1, PSA 115.36, QED 0.81
Compound (SMILES): Cl.O=C(c1cc(OC[C@@H]2CCCN2)no1)N1CCc2ccccc21
InChIKey: XFTXOKAOMZXCRG-ZOWNYOTGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 313.36, ALogP 2.01, HBA 5, HBD 1, PSA 67.6, QED 0.93
Compound (SMILES): Cc1ccc(S(=O)(=O)C[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: KSLIHKHOUUSDEP-JTHBVZDNSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 460.98, ALogP 4.06, HBA 6, HBD 0, PSA 70.42, QED 0.51
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JVXUNHXYBLGVPM-QHGDRRMBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 1863.16
Compound (SMILES): CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCOP(=O)(O)O.[CaH2]
InChIKey: MYFZETQANMBAMR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG (1159 residues) expressed in CHOK1 cells at -80 mV holding potential measured after 5 mins by QPatch electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 538.54, ALogP 4.04, HBA 10, HBD 3, PSA 160.83, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)C(C)C
InChIKey: YWSSPHWNINWDCL-VWMJMHKPSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1086.26
Compound (SMILES): CN(C)c1nc(-c2ccncc2)nc2cnccc12
InChIKey: WLOQTTABNINXMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 251.29, ALogP 2.15, HBA 5, HBD 0, PSA 54.8, QED 0.7
Compound (SMILES): CC(=O)NC1=C(Cl)C(=O)c2ncccc2C1=O
InChIKey: CJZWOIOOUCIALF-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 250.64, ALogP 1.05, HBA 4, HBD 1, PSA 76.13, QED 0.81
Compound (SMILES): Cc1c(Cc2ccc(NC(=O)Nc3ccccc3Cl)nc2)c(=O)oc2cc(O)c(C(C)(C)C)cc12
InChIKey: ZIYAYWKTRQAOQP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation in human K562 cells
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 491.98, ALogP 6.39, HBA 5, HBD 3, PSA 104.46, QED 0.29
Compound (SMILES): COC(=O)c1nn(C)cc1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: UFCUFBPJRFOEBN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.39, ALogP 2.36, HBA 5, HBD 1, PSA 73.22, QED 0.87
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)o1)[C@@H](CC)N(O)C=O
InChIKey: AZCVVKKSIGSIBN-NHCUHLMSSA-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-E1 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 513.59, ALogP 3.69, HBA 6, HBD 4, PSA 149.18, QED 0.09
Compound (SMILES): O=C1NC2(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)c2ccccc21
InChIKey: YZLWXJLWHXPUGR-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 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 350.42, ALogP 1.89, HBA 4, HBD 2, PSA 78.09, QED 0.82
Compound (SMILES): Cc1oc(C)c(-c2ccc(N(C)C3CCCCC3)c(NC(=O)Nc3ccccc3F)c2)c1C(=O)O
InChIKey: REGQHUDHDPMANP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production incubated for 24 hrs relative to control
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 479.55, ALogP 6.81, HBA 4, HBD 3, PSA 94.81, QED 0.36
Compound (SMILES): CCCS(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNc4ncc(N)s4)cc32)CC1
InChIKey: DOCFUOYPKAVAGY-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 568.79, ALogP 4.97, HBA 8, HBD 3, PSA 119.27, QED 0.24
Compound (SMILES): Fc1ccc(-c2csc(N3N=C(c4ccc(N5CCOCC5)cc4)CC3c3ccc(Cl)cc3)n2)cc1
InChIKey: LLEGONWDLMTBGZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR (695 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 23340 nM (pChEMBL 4.630000114440918)
Descriptors: MW 519.05, ALogP 6.79, HBA 6, HBD 0, PSA 40.96, QED 0.29
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(NC(=O)c2ccccn2)c1
InChIKey: XJFCUJDTNWQSTR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in human A549 cells incubated for over night by ELISA method
Measurement: IC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 332.36, ALogP 3.98, HBA 3, HBD 3, PSA 83.12, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=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)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(=O)O)C(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: ZYWGGLPCSQPSLT-ITQBNKPLSA-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 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1876.16
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)CCC(=O)O
InChIKey: HXRHZUSKXURGAF-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 cells assessed as stimulation of IRF3 pathway measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.53, ALogP 1.29, HBA 9, HBD 4, PSA 183.46, QED 0.27
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ncccc1F)c1coc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: GHQAATKKBPYRLU-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 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 394.41, ALogP 2.35, HBA 6, HBD 3, PSA 108.73, QED 0.4
Compound (SMILES): COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4cccnc4)n3C)CC2)CC1
InChIKey: WFUOLXWLKCINBD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from recombinant human D3 receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 492.69, ALogP 4.75, HBA 8, HBD 0, PSA 59.31, QED 0.33
Compound (SMILES): Cl.NC[C@H]1C[C@]1(F)c1cccc(Cl)c1
InChIKey: KVNKDSQPWALVKE-SCYNACPDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human unedited 5HT2C receptor isoform INI expressed in Flp-In-293 cells assessed as increase in calcium influx measured for 300 secs by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 199.66, ALogP 2.48, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): CC(=O)NCCNC(=O)c1nn(C)c2c1COc1ccccc1-2
InChIKey: IJLCHNCPLHHMNB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD (193 to 472 residues) using biotinylated SRC-1 peptide as substrate incubated for 1 hrs by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.35, ALogP 0.85, HBA 5, HBD 2, PSA 85.25, QED 0.82
Compound (SMILES): C=CC(=O)c1ccc2nc(NC(=O)NCc3ccc(OC)cc3)[nH]c2c1
InChIKey: VRZYRAWFKOJNAC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using prephosphorylated peptide as substrate measured after 30 mins by Kinase-glo luminescence assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 350.38, ALogP 3.26, HBA 4, HBD 3, PSA 96.11, QED 0.47
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](C(C)C)N(C)C)C2CCCCC2)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
InChIKey: QIYSMJMILRBSNA-AUAZNUPCSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum N-terminal His6-tagged falcipain-2 (35 residues) expressed in Escherichia coli M15 pREP4 using Z-Lue-Arg-AMC as substrate measured after 30 mins by spectrofluorometric method
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 801.09, ALogP 6.17, HBA 7, HBD 4, PSA 152.94, QED 0.13
Compound (SMILES): CCOc1ccc2c(c1)nc(C(O)(c1ccccc1)c1ccccc1)n2C
InChIKey: MWMSHUQTYMBYTB-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 358.44, ALogP 4.26, HBA 4, HBD 1, PSA 47.28, QED 0.58
Compound (SMILES): Cc1c(C(=O)N2CC3CC(C#N)CC3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: BLQMTKADUZYUKG-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 377.41, ALogP 1.14, HBA 7, HBD 1, PSA 112.08, QED 0.72
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(C#N)ccc2C(=O)O)c1=O
InChIKey: BXJCLYZXPDLVFN-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insect cells using Gly-Pro-AMC as substrate measured at 60 secs interval for 20 mins by fluorescence assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 421.46, ALogP 0.58, HBA 8, HBD 2, PSA 134.35, QED 0.67
Compound (SMILES): CCn1c(C)c(C(=O)Nc2ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)c2cc(C)ccc21
InChIKey: ITQVHQWVCYGHLV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 547.59, ALogP 6.76, HBA 6, HBD 2, PSA 101.9, QED 0.24
Compound (SMILES): Oc1ccc2c(c1)CCCC(c1ccncc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: VQJJJXIRLQIHGO-SANMLTNESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 4 hrs by Alexafluor-488 conjugate anti-rabbit antibody/Syto-64 staining based immunofluorescence analysis
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 458.58, ALogP 5.9, HBA 4, HBD 1, PSA 45.59, QED 0.48
Compound (SMILES): CN1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(Cl)cc2)CC1
InChIKey: CIXRBVPFMWBGEY-PZJWPPBQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 819.3 nM (pChEMBL 6.090000152587891)
Descriptors: MW 476.99, ALogP 1.86, HBA 5, HBD 1, PSA 104.02, QED 0.72
Compound (SMILES): Cc1ccc(CC(=O)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)cc1
InChIKey: RDGISNOOOWBMDE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly (Glu, Tyr) 4:1 as substrate preincubated with substrate followed by enzyme challenge for 1 hr by ELISA
Measurement: IC50 = 488.7 nM (pChEMBL 6.309999942779541)
Descriptors: MW 376.84, ALogP 5.64, HBA 3, HBD 1, PSA 55.13, QED 0.5
Compound (SMILES): COc1ccccc1-n1cc(CNC(=O)c2cnc3ccc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5F)c4)cn23)nn1
InChIKey: DPLVQCUQXLMXIR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by kinase-glo assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 646.64, ALogP 4, HBA 11, HBD 2, PSA 154.63, QED 0.22
Compound (SMILES): C#CC(C)c1c(-c2ccccc2)[nH]c2c(C#N)cnn2c1=O
InChIKey: ZJGZLFHFQYVNQX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 288.31, ALogP 2.3, HBA 4, HBD 1, PSA 73.95, QED 0.74
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1cc(C(F)(F)F)nn1C
InChIKey: VVRSSUXJJBZACA-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 485.47, ALogP 3.43, HBA 8, HBD 2, PSA 112.88, QED 0.45
Compound (SMILES): CCOCCn1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)ccc1=O
InChIKey: KMESAVNRPDKZCQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Affinity On-target Cellular interaction (ELISA (inhibition of sEH in human Hep G2 cells)) EUB0000542a EPHX2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 498.47, ALogP 3.8, HBA 8, HBD 1, PSA 103.93, QED 0.37
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1F)c1cc(F)cc(-c2ncccn2)c1
InChIKey: PLXZVWISMBOZDF-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 390.37, ALogP 2.05, HBA 5, HBD 2, PSA 101.05, QED 0.65
Compound (SMILES): CCCC1(CC)[N+]([O-])=c2ccc([N+](=O)[O-])cc2=[N+]1[O-]
InChIKey: WKSGDODRJCKIOI-UHFFFAOYSA-N
Target: Separin (SINGLE PROTEIN), Homo sapiens
UniProt: Q14674
Assay: Inhibition of epitope-tagged separase (unknown origin) using Rad21-MCA as substrate preincubated for 1 hr followed by substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 265.27, ALogP 0.49, HBA 4, HBD 0, PSA 95.28, QED 0.34
Compound (SMILES): Cc1ccc(OC2CC3CCC(C2)N3C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)cc1
InChIKey: QVCZIHURXKPWJZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 458.52, ALogP 3.04, HBA 7, HBD 1, PSA 97.52, QED 0.51
Compound (SMILES): CC(C)(C)ONC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCc1cccc2ccccc12
InChIKey: DDEQIWLWJUDFKG-ACHIHNKUSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 640.76, ALogP 4.68, HBA 5, HBD 4, PSA 125.63, QED 0.15
Compound (SMILES): CN1CCc2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)ccc2C1
InChIKey: KKISLZKMBSCLSS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYT8
Assay: Inhibition of ULK2 (unknown origin) after 5 mins in presence of gamma-[32]P-ATP by immunoblot analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 434.59, ALogP 3.8, HBA 6, HBD 3, PSA 82.18, QED 0.52
Compound (SMILES): CN1C(=O)COc2ccc(N3CCN([C@@H]4CCN(C#N)C4)S3(=O)=O)cc21
InChIKey: KVYSGAILPFXDIF-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 377.43, ALogP -0.04, HBA 6, HBD 0, PSA 97.19, QED 0.67
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCC2)cc1C(=O)O)c1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1
InChIKey: BMZLLSNWTZQMLO-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 537.4, ALogP 6.11, HBA 4, HBD 3, PSA 115.39, QED 0.28
Compound (SMILES): OCCCNc1ccc2ncc(-c3cccc(C(F)(F)F)c3)n2n1
InChIKey: TWLBYZFKUYIQMB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 3413 nM (pChEMBL 5.46999979019165)
Descriptors: MW 336.32, ALogP 3.21, HBA 5, HBD 2, PSA 62.45, QED 0.7
Compound (SMILES): NC(=S)c1ccnc(-c2cn(CCC(F)F)c3cc(CO)ccc23)c1
InChIKey: ZYNOJMOJFPRWIC-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 361.42, ALogP 3.49, HBA 4, HBD 2, PSA 64.07, QED 0.66
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCCCc2nc3ccsc3c(=O)[nH]2)CC1
InChIKey: KLCMFCQMTRDNFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from human 5HT7 receptor expressed in CHO-K1 cells incubated for 40 mins in presence of serotonin by liquid scintillation counter
Measurement: Ki = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 432.98, ALogP 3.79, HBA 6, HBD 1, PSA 61.46, QED 0.58
Compound (SMILES): CNC(=O)c1ccc(NC(=O)c2cc(C)cn2Cc2csc(N3CCCCC3)n2)cc1
InChIKey: GAQFOFCXDXJRLI-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 437.57, ALogP 3.9, HBA 6, HBD 2, PSA 79.26, QED 0.61
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccccn2)c1)Nc1ccc2ccccc2c1
InChIKey: KBKLWZKBDMKPJL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in human A549 cells incubated for over night by ELISA method
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 382.42, ALogP 5.13, HBA 3, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): COc1ccc(-c2c(CO)n(Cc3ccccc3Cl)c3cc(OC(F)(F)F)ccc23)cn1
InChIKey: UYKDOBMAEWQAIT-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 activating peptide domain in human platelets assessed as inhibition of alpha2bbeta3 activation level by PAC1 binding assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 462.86, ALogP 5.8, HBA 5, HBD 1, PSA 56.51, QED 0.39
Compound (SMILES): COc1ncc(F)cc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: QKXOTBITOVSPLA-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 482.46, ALogP 4.68, HBA 6, HBD 1, PSA 87.48, QED 0.55
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIKey: BCLPMAXCXRQJNB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full-length N-terminal 6-His-tagged human BTK expressed in baculovirus infected Sf21 insect cells using fluorescent-labeled polyGAT peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 430.49, ALogP 5.13, HBA 4, HBD 3, PSA 85.94, QED 0.42
Compound (SMILES): C[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3ncn(-c4cccc(C(F)(F)F)c4)n3)CC2)n1
InChIKey: MAIVZKGGHHAYTB-SWLSCSKDSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 (unknown origin) R132H mutant using alpha-KG as substrate after 60 mins in presence of NADPH by resazurin dye-based fluorescence assay
Measurement: IC50 = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 477.42, ALogP 3.86, HBA 8, HBD 1, PSA 98.06, QED 0.54
Compound (SMILES): Cc1cc(-n2nccc2C)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F
InChIKey: MFSVCYZNHWGFDM-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 388.42, ALogP 2.25, HBA 5, HBD 2, PSA 93.09, QED 0.66
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: PEZZIJHARVHXLT-RWXRVXIYSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of biotin-labeled human recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4778.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIKey: DNMPOJVGHFSVRD-KDUJSWSASA-N
Target: Chemerin-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P46091
Assay: Agonist activity at recombinant human GPR1 expressed in CHOK1 PathHunter cells assessed as beta-arrestin 2 recruitment incubated for 90 mins by luminescence assay
Measurement: EC50 = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 2655.21
Compound (SMILES): Cc1cc(-c2cccc3nccn23)ccc1Oc1nccc2occc12
InChIKey: UBJHHHAOUCEOFG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 341.37, ALogP 5.24, HBA 5, HBD 0, PSA 52.56, QED 0.45
Compound (SMILES): Cc1c(C(=O)N2CCC(C3(C#N)CCC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: YWOKECJVLHRGHL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 405.46, ALogP 2.06, HBA 7, HBD 1, PSA 112.08, QED 0.72
Compound (SMILES): c1ccc(Oc2ccccc2-c2nn3cnnc3s2)cc1
InChIKey: KCOSAQLZHSXLNP-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), JC polyomavirus
UniProt: P03072
Assay: Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for 20 mins and measured after 120 to 180 mins by fluorescence based assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 294.34, ALogP 3.65, HBA 6, HBD 0, PSA 52.31, QED 0.58