lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(c1ccccc1F)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: ATVZSCKUYRFCTH-YIOBJHAYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human full length LRH1 transfected in human HeLa cells incubated for 24 hrs by renilla luciferase reporter gene assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 404.57, ALogP 7.42, HBA 1, HBD 1, PSA 20.23, QED 0.45
Compound (SMILES): Cc1noc(C)c1CSCC(=O)N1CCN(c2cccc3ccccc23)CC1
InChIKey: MHPBBKBKEOPYOD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human C4-2-PSA-rl cells incubated for 24 hrs in presence of androgen R1881 by dual-glo luciferase reporter gene assay
Measurement: EC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 395.53, ALogP 4.03, HBA 5, HBD 0, PSA 49.58, QED 0.65
Compound (SMILES): CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc3c(c2)OCCO3)C1
InChIKey: PUFPGLSWMMJNSE-LSDHHAIUSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of Halo-tagged histone H3.3 binding to N-terminal Nano luciferase-fused full-length PCAF (unknown origin) expressed in HEK293T cells co-expressing C-terminal Halo-tagged histone H3.3 measured after 18 hrs by 618 fluorescent ligand-based BRET assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 395.46, ALogP 1.93, HBA 7, HBD 2, PSA 84.41, QED 0.71
Compound (SMILES): CC(C)N(C)c1cc(-c2ccncc2)nc2cnccc12
InChIKey: GCSOKFYHYNCSGW-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 278.36, ALogP 3.54, HBA 4, HBD 0, PSA 41.91, QED 0.73
Compound (SMILES): OC[C@H]1CCCN1Cc1ccc(COc2cccc(OCc3ccccc3)c2)cc1
InChIKey: SPXSEZMVRJLHQG-XMMPIXPASA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GFP-tagged SK1 (unknown origin) expressed in HEK293 cells using Sph as substrate measured after 30 mins in presence of [gamma32P]ATP by Cerenkov counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 403.52, ALogP 4.8, HBA 4, HBD 1, PSA 41.93, QED 0.56
Compound (SMILES): Cc1cc(O[C@H]2CO[C@H](C)C2)cc(C(=O)Nc2nc(CF)cs2)n1
InChIKey: MAHVDJRRRWDFAA-ZWNOBZJWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 351.4, ALogP 3.12, HBA 6, HBD 1, PSA 73.34, QED 0.9
Compound (SMILES): CC(C)OC(=O)CS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cc3c(Cl)cc(N4CCN(C)CC4)cc3n2C)cc1
InChIKey: NBYFFXROBPRPEY-DEOSSOPVSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 981 nM (pChEMBL 6.010000228881836)
Descriptors: MW 591.13, ALogP 2.77, HBA 9, HBD 2, PSA 121.18, QED 0.37
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cccc(C3(C(=O)O)CC3)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: LCCPKWFFAFIYBM-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): NC(=S)c1cccc(-c2cn(CC(CF)CF)c3cc(CNCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)ccc23)c1
InChIKey: AXLSTLZPIOSQKK-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 804.92, ALogP 4.15, HBA 11, HBD 4, PSA 166.25, QED 0.05
Compound (SMILES): O=C(NCCC[C@H](NC(=O)[C@@H]1C[C@@H](N2CCCCC2)CN1C(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc2ccccc2c1)B(O)O)NC1CCCCC1
InChIKey: VPDKXOWOGGPQTN-MDOFDWFASA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 744.79
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(NC(=O)CO)cc21
InChIKey: OZQUGKBZCNQVOE-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 7.301000118255615)
Descriptors: MW 401.47, ALogP 3.27, HBA 5, HBD 3, PSA 87.38, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4cccc(NC)n4)c23)CC1
InChIKey: DYSBYULQVUKOBU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human N-terminal His6-tagged ITK (352 to 617 residues) expressed in baculovirus infected Sf21 insect cells using STK substrate by HTRF assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 554.66, ALogP 4.2, HBA 9, HBD 3, PSA 120.53, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(Cl)cc2)cc1)NO
InChIKey: MQWJSZLCUHDPRW-VGOFMYFVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 5.929 nM (pChEMBL 8.229999542236328)
Descriptors: MW 502.96, ALogP 4.32, HBA 4, HBD 5, PSA 123.32, QED 0.14
Compound (SMILES): O=C(CCc1ccc(-c2cnc3[nH]ccc3c2)cc1)NCCNS(=O)(=O)c1cccc(Cl)c1
InChIKey: WLZNLIPHLHNOHD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 482.99, ALogP 3.91, HBA 4, HBD 3, PSA 103.95, QED 0.31
Compound (SMILES): COc1cc(OC2CCN(C3CCC3)CC2)ccc1NC(=O)CN1CCOCC1
InChIKey: VMTIWEUCRSEFQS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 90.75 nM (pChEMBL 7.039999961853027)
Descriptors: MW 403.52, ALogP 2.36, HBA 6, HBD 1, PSA 63.27, QED 0.75
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nc(C(F)(F)F)co3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: RXOJSQPJCZVVAM-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 462.39, ALogP 1.49, HBA 9, HBD 1, PSA 117.56, QED 0.49
Compound (SMILES): CCCCC[C@@H](O)c1nc(-c2ccccc2)n(-c2ccccc2)c1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC
InChIKey: VGXMROVCMLMHKD-WWGRTLCBSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as inhibition of LPS-induced NFkB signalling activation pretreated for 30 mins followed by LPS stimulation for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 506.64, ALogP 5.23, HBA 7, HBD 3, PSA 104.81, QED 0.2
Compound (SMILES): N=C(N)c1ccc(NC(C(=O)NCc2ccccc2)c2ccccc2)cc1
InChIKey: UKECQOMHZOYYSM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 358.45, ALogP 3.44, HBA 3, HBD 4, PSA 91, QED 0.39
Compound (SMILES): C[C@@H]1O[C@H](CNC(=O)c2csc(-c3ccccc3)n2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: OMYYTMYPDJRQEU-JZLHEVAFSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 364.42, ALogP 0.41, HBA 7, HBD 4, PSA 111.91, QED 0.63
Compound (SMILES): CCCCCCCNc1[nH]c(=O)[nH]c(=O)c1N=O
InChIKey: QDUFQFALJUPTAL-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 254.29, ALogP 1.84, HBA 5, HBD 3, PSA 107.18, QED 0.49
Compound (SMILES): CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(C)c1cc(N4CCNCC4)cc(F)c13)[nH]c2=O
InChIKey: AYRJROJFWRQHPH-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 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 481.58, ALogP 1.22, HBA 7, HBD 2, PSA 87.81, QED 0.67
Compound (SMILES): COc1ccccc1CCC(=O)Oc1ccc(/C=C/C(=O)O)cc1CC=C(C)C
InChIKey: XXWIECAEYLHMIQ-GXDHUFHOSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 394.47, ALogP 4.84, HBA 4, HBD 1, PSA 72.83, QED 0.29
Compound (SMILES): CC(C)(O)COCC(C)(C)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: TWSFYAXEDIOFFN-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 367.45, ALogP 3.06, HBA 7, HBD 2, PSA 93.05, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: NBKNDOCXQDGEFP-MDAOHFTBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of constitutive proteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 688.83, ALogP 5.41, HBA 6, HBD 3, PSA 165.66, QED 0.06
Compound (SMILES): CC(=O)N[C@H](CCCCN)C(=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(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O)[C@@H](C)O)C(C)C
InChIKey: ZJJNTIAXZOQHNF-MPDAJRFKSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 1657.9
Compound (SMILES): CN1CCN(C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccn2)CC1
InChIKey: NXYAUMBWXZECSU-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of N-terminal 6-His-tagged IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 cells using alpha-KG as substrate in presence of NADPH incubated for 40 mins by fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 395.59, ALogP 4.72, HBA 4, HBD 1, PSA 39.6, QED 0.82
Compound (SMILES): CNc1cc(-c2ccc3cnn(Cc4ccc(C(F)(F)F)cc4)c3c2)cn(C)c1=O
InChIKey: YTVAICROPUECLP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1/2 (unknown origin) by alphascreen assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 412.42, ALogP 4.51, HBA 5, HBD 1, PSA 51.85, QED 0.54
Compound (SMILES): CC(=O)N[C@@H]1CCNC(=O)C[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HXASEHIAMQAIGS-YRNCQUIGSA-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1834.97
Compound (SMILES): COc1ncc(-c2cc(OCC3CCOCC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: PVSWNNSQKWFCQR-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 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 556.59, ALogP 4.89, HBA 8, HBD 1, PSA 112.53, QED 0.33
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(-c3nccs3)cc1)C2=O
InChIKey: SIUQVYFLUFWASI-GDNBJRDFSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 348.38, ALogP 3.53, HBA 5, HBD 1, PSA 82.28, QED 0.73
Compound (SMILES): NC(=S)c1cc(-c2cn(CCC(F)F)c3cc(CO)ccc23)c2cc[nH]c2c1
InChIKey: HXUIOXVRMXTJAU-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 399.47, ALogP 4.57, HBA 3, HBD 3, PSA 66.97, QED 0.42
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cccc(C(=O)O)c2C)n1)[C@@H](CC)N(O)C=O
InChIKey: YFAODQQGKDQVAF-NFBKMPQASA-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 498.58, ALogP 3.38, HBA 6, HBD 4, PSA 148.93, QED 0.1
Compound (SMILES): Cc1c(C(=O)N2CC(CN)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: LYDOULNVSDMKEP-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 328.38, ALogP -0.22, HBA 6, HBD 2, PSA 109.9, QED 0.81
Compound (SMILES): Nc1ncnc2c1ncn2C1OC(CO)C2OP(=O)(O)OC21
InChIKey: KMYWVDDIPVNLME-UHFFFAOYSA-N
Target: Olfactory receptor 51E2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H255
Assay: Agonist activity at PSGR/OR51E2 (unknown origin) expressed in human Hana3A cells co-transfected with CRE-Luc by luciferase reporter gene assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 329.21, ALogP -0.82, HBA 10, HBD 3, PSA 154.84, QED 0.6
Compound (SMILES): Cc1cccc(/C=C/c2ccc(=O)n(-c3ccc(F)cc3)n2)c1
InChIKey: UYTNBGXLSCOIDY-VMPITWQZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition by ELISA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 306.34, ALogP 3.85, HBA 3, HBD 0, PSA 34.89, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MQQBPDHRDGGUNE-XUJYPJAKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP AlphaScreen assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 632.75, ALogP 0.29, HBA 7, HBD 8, PSA 203.96, QED 0.09
Compound (SMILES): CO[C@@H](CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C)c1ccccc1
InChIKey: CYJVECUASMVXNS-AZIXLERZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69,593 from KOR in guinea pig brain membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 351.49, ALogP 4.3, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): Nc1ccc(-c2nc(N3C4CCC3COC4)c3c(n2)N2CCOC[C@H]2C3)cn1
InChIKey: XGLUOINQAVYTEU-YMAMQOFZSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 380.45, ALogP 1.25, HBA 8, HBD 1, PSA 89.63, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cn2cnc3c(O)ncnc32)cc1
InChIKey: MLBABPSYKBJENG-BJKOFHAPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 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 and measured for 10 mins by FRET assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 582.68, ALogP 1.98, HBA 10, HBD 3, PSA 159.77, QED 0.21
Compound (SMILES): O=C(Nc1sccc1C(=O)Nc1ncccn1)c1nc2cnccc2s1
InChIKey: AJCHWWGZVVPQDY-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of N-terminal His6-thioredoxin tagged Mycobacterium tuberculosis H37Rv DprE1 expressed in Escherichia coli BL21(DE3) using FPR as substrate by resazurin dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.43, ALogP 3.05, HBA 8, HBD 2, PSA 109.76, QED 0.56
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1cn(CC2CCN(Cc3ccccc3)CC2)nn1
InChIKey: FFRRFBBXYMQKCX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 2.99, HBA 6, HBD 0, PSA 71.33, QED 0.58
Compound (SMILES): CN(Cc1ccccc1)Cc1cc(=O)c(O)co1
InChIKey: IOESDCLZBYSDBN-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 245.28, ALogP 1.98, HBA 4, HBD 1, PSA 53.68, QED 0.89
Compound (SMILES): CCN1C[C@@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(C)c3c2)CCC1=O
InChIKey: IUAJMDFDLMHLLZ-QHCPKHFHSA-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 7.301000118255615)
Descriptors: MW 482.58, ALogP 3.6, HBA 5, HBD 2, PSA 87.46, QED 0.44
Compound (SMILES): C[Si](C)(C)c1cccc2[nH]ncc12
InChIKey: AHZZVNNUYRLZRX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to recombinant ferrous state of IDO1 (unknown origin) expressed in Escherichia coli assessed as dissociation constant incubated for 30 mins by UV-Visible spectrophotometric method
Measurement: Kd = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 190.32
Compound (SMILES): COc1ccc(C2CN(C(=O)N[C@@H]3CCN(C#N)C3)C2)cc1
InChIKey: HRRKEFUZNGSJAZ-CQSZACIVSA-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 300.36, ALogP 1.36, HBA 4, HBD 1, PSA 68.6, QED 0.86
Compound (SMILES): CC(NC(=O)c1cnn(-c2ccccc2)c1N)c1ccc(C(=O)NC2CC2)cc1
InChIKey: HMHIDOAKZMQUIY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 389.46, ALogP 2.84, HBA 5, HBD 3, PSA 102.04, QED 0.6
Compound (SMILES): NC(=O)c1ccc(-c2cncc(-c3cccnc3)c2)cc1
InChIKey: PLJSHIDBWMPZCP-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 275.31, ALogP 2.91, HBA 3, HBD 1, PSA 68.87, QED 0.8
Compound (SMILES): O=C(CCCN1CCCN(c2ccc(Cl)cn2)CC1)c1ccc(F)cc1
InChIKey: KVGNSDMVYWRLTG-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 375.88, ALogP 4.05, HBA 4, HBD 0, PSA 36.44, QED 0.71
Compound (SMILES): COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-c3ccncc3)o2)cc1OC
InChIKey: IXLUJXCYAWDIDC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition for 120 secs followed by L-AP4 addition and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 443.38, ALogP 5.38, HBA 7, HBD 0, PSA 79.5, QED 0.4
Compound (SMILES): Cl.N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccccc4F)C(=O)[C@H]3[C@@H]3CCCN32)cc1
InChIKey: IJYQXOAHOLLIJW-NAACWRBGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 406.46, ALogP 2.43, HBA 4, HBD 2, PSA 90.49, QED 0.46
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(OC)c2)c([C@H]2COCCC2(F)F)cn1
InChIKey: DETISJLWMDKKPO-CQSZACIVSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 394.38, ALogP 3.17, HBA 6, HBD 2, PSA 94.6, QED 0.81
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)NCP(=O)(O)O)c(O)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: MVLOBSNDFDPHEJ-XMSQKQJNSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 593.57, ALogP 1.95, HBA 8, HBD 7, PSA 218.49, QED 0.04
Compound (SMILES): COc1ccc2sc(-c3c(NC(=O)CCNC(C)C)sc4c3CCNC4)nc2c1
InChIKey: RZBBJXQMRUUURU-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 430.6, ALogP 4.01, HBA 7, HBD 3, PSA 75.28, QED 0.53
Compound (SMILES): N[C@@H]1[C@H]2CC[C@H](C2)[C@H]1c1cccnc1
InChIKey: LOMLRBVYEJFUID-LLHIFLOGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-methyllycaconitine from alpha7* nAChR in rat brain P2 membranes after 2.5 hrs by liquid scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 188.27, ALogP 1.92, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)[O-])c1)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: VHDZAGRGAFLYHR-JNHXEXSRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST tagged MDM2 (1 to 139 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 1 hr by DTT reagent based method
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 2222.49
Compound (SMILES): CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3C)o2)C1=O
InChIKey: DMXYORIUGOGMCG-GDNBJRDFSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 399.5, ALogP 4.76, HBA 7, HBD 0, PSA 68.34, QED 0.59
Compound (SMILES): COCCOc1cc(C)c(-c2cccc(CNc3ccc(OCC(=O)O)c(F)c3)c2)c(C)c1
InChIKey: MHPPCBYONONHTC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFA1 receptor (unknown origin) stably expressed in CHO cells assessed as increase in calcium flux by Fluo4-AM based FLIPR assay
Measurement: EC50 = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 453.51, ALogP 5.21, HBA 5, HBD 2, PSA 77.02, QED 0.39
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC3(NC#N)SC
InChIKey: AALIVZUOTBJNAV-UHFFFAOYSA-N
Target: Dihydroorotase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81WF0
Assay: Binding affinity to Bacillus anthracis Sterne His-tagged DHOase expressed in Escherichia coli BL21(DE3) Gold cells by surface plasmon resonance analysis
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 288.38, ALogP 1.87, HBA 5, HBD 3, PSA 72.87, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)[O-])c2noc(-c3cc(CC(C)(C)C)on3)c2C2CC2)c(Cl)c1.[Na+]
InChIKey: KRSIKEZGUPCYPM-LMOVPXPDSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgamma LBD transcriptional activity expressed in CHOK1 cells after 2 days by luciferase reporter gene assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 514.02, ALogP 6.73, HBA 6, HBD 2, PSA 118.46, QED 0.31
Compound (SMILES): CCN(CC)CCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12
InChIKey: WMCBJYZKRPMMAZ-NTCAYCPXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 445.01, ALogP 6.75, HBA 4, HBD 1, PSA 41.05, QED 0.23
Compound (SMILES): CC(=O)c1cccc(N(CCO)c2nc(-c3sc(NC(=O)C(C)(C)C)nc3C)cs2)c1
InChIKey: KHNUPLUQJFLSLN-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin assessed as dissociation constant incubated for 30 mins by spectrofluorimetry
Measurement: Kd = 18490 nM (pChEMBL 4.730000019073486)
Descriptors: MW 458.61, ALogP 4.89, HBA 8, HBD 2, PSA 95.42, QED 0.49
Compound (SMILES): Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2ccc(C(=O)N(C)C)cc2n1C/C(F)=C/CN.Cl
InChIKey: OAAAPYYIXPTKQB-XHFAFUTOSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human C-terminal His-tagged LOLX2 (1-774 residues) expressed in mouse myeloma cells using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 472.59, ALogP 3.38, HBA 5, HBD 1, PSA 88.64, QED 0.57
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(Cc5ccncc5)CC4)cc3n2)cc1Cl
InChIKey: RWTOTLMIPACXCS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 6.37 nM (pChEMBL 8.199999809265137)
Descriptors: MW 463.97, ALogP 4.39, HBA 7, HBD 0, PSA 55.13, QED 0.42
Compound (SMILES): CC(C)c1cc(C(=O)NC[C@H]2CCN(CCc3ccc(OC(F)(F)F)c(F)c3)C2)on1
InChIKey: PCJXDEBLVOSOBD-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole-cell patch clamp method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 443.44, ALogP 4.13, HBA 5, HBD 1, PSA 67.6, QED 0.62
Compound (SMILES): O=C(O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(Cl)cc3)n2)cc1
InChIKey: LFBGEWWFVHQYKC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR-2 expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 399.86, ALogP 4.55, HBA 6, HBD 2, PSA 92.18, QED 0.34
Compound (SMILES): CC(C)c1nnc(-c2cnn3ccc(N4CCCC4c4cc(F)ccc4F)nc23)s1
InChIKey: DGJJSBRBADAXAU-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant N- terminal GST-tagged human NTRK1 expressed in baculovirus infected Sf9 cells using Poly(Glu:Tyr) as substrate after 45 mins
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 426.5, ALogP 4.99, HBA 7, HBD 0, PSA 59.21, QED 0.46
Compound (SMILES): Cc1ncc2nccn2c1-c1ccc(Oc2nccc3occc23)c(C)c1C
InChIKey: VRXZOVNGCAGAOD-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 370.41, ALogP 5.26, HBA 6, HBD 0, PSA 65.45, QED 0.43
Compound (SMILES): COc1ccc2nc(N3CCN(c4ccccc4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2c1
InChIKey: ZRXRPMAQFMQWBA-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of recombinant human DNMT1 using biotinylated DNA duplex as substrate measured after 2 hrs in presence of Adomet/[methyl-3H]Adomet by topcount method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 508.67, ALogP 5.04, HBA 7, HBD 1, PSA 56.76, QED 0.38
Compound (SMILES): O=C1NC(c2ccsc2)(c2cccc(OC3CCOCC3)c2)CC(O)=C1Sc1ccccc1Cl
InChIKey: HKFIQSBSXQGJDG-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 514.07, ALogP 6.28, HBA 6, HBD 2, PSA 67.79, QED 0.41
Compound (SMILES): COC(=O)C[S@@+]([O-])c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: PGJOCOOAQOSYGO-ILHIWHGASA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 1124 nM (pChEMBL 5.949999809265137)
Descriptors: MW 446.96, ALogP 3.91, HBA 5, HBD 1, PSA 83.39, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: SXLZUSRJPVBORG-ZFOZJOEGSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 3092.82
Compound (SMILES): CC(C)(C)c1ccc(OCc2ccc(C(=O)O)cc2)cc1
InChIKey: JVJSNLQHNQFVGD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human Gal4-DBD fused RXRgamma LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.36, ALogP 4.26, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): C=C(C)C#Cc1ccc2oc(CN)cc(=O)c2c1.O=C(O)C(F)(F)F
InChIKey: OYBKDXXTNZFVDU-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 239.27, ALogP 2.18, HBA 3, HBD 1, PSA 56.23, QED 0.78
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)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]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: GBJJVHDYILICRQ-HONNBRIOSA-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 0.5 nM tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 2909.47
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5cc(CC(=O)N[C@@H](CCCCN)C(=O)O)ccc5o4)cc3F)cc2)cc1Br
InChIKey: DMIGHCHUUMWDAE-LJAQVGFWSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE GS3 (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 based colorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 732.61, ALogP 6.51, HBA 8, HBD 5, PSA 168.81, QED 0.08
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: ZOSDSFVGWIVROT-OWYDSONPSA-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 = 1905 nM (pChEMBL 5.71999979019165)
Descriptors: MW 3592.19
Compound (SMILES): COc1ccc2cc(F)nc(N3CCN(CC(O)CNc4cc(=O)oc5ccc(F)cc45)CC3)c2c1
InChIKey: YRWGIADUYLSRMK-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AFI2
Assay: Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 496.51, ALogP 3.22, HBA 8, HBD 2, PSA 91.07, QED 0.3
Compound (SMILES): COc1nc2ccc(Br)cc2cc1C(c1cccc(C)c1)C(O)(CCN(C)C)c1cccnc1C
InChIKey: ZWOIIIMEQKADFQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.5, ALogP 5.99, HBA 5, HBD 1, PSA 58.48, QED 0.3
Compound (SMILES): CNS(=O)(=O)c1ccc(CNC(=O)c2cnn(-c3ccc(Cl)cc3)c2C)cc1
InChIKey: WZCWUJKFAJLIIW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 418.91, ALogP 2.67, HBA 5, HBD 2, PSA 93.09, QED 0.64
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)OCC4COC4)cc3)n(C)c2c1
InChIKey: ZXVFZIHHEHHFHF-OAQYLSRUSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 535.02, ALogP 2.57, HBA 8, HBD 2, PSA 123.93, QED 0.4
Compound (SMILES): CN1CCN(c2nc(-c3ccc(Cl)c(C(F)(F)F)c3)nc3[nH]cnc23)CC1
InChIKey: UYGDHYNWCHRCAJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human A3 receptor expressed in HeLa-A3 cells incubated for 180 mins by scintillation counting method based radioligand competitive binding assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 396.8, ALogP 3.44, HBA 5, HBD 1, PSA 60.94, QED 0.72
Compound (SMILES): Cc1nc(NC(=O)C(C)(C)C)sc1-c1csc(NCCC(=O)O)n1
InChIKey: XGZWWMRJMWUREF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length His6-tagged PI4KIII beta expressed in Sf9 cells incubated for 10 mins by scintillation counting method
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 368.48, ALogP 3.45, HBA 7, HBD 3, PSA 104.21, QED 0.72
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOC[C@@H]2C)nc2sc(-c3cccc4[nH]ccc34)nc12
InChIKey: XAXNUXGEADQDBY-CABCVRRESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in mouse MEF cells harboring TSC1 deletion mutant assessed as reduction in PS6 phosphorylation incuabted for 2 hrs alexa fluor 594 and Hoechst staining based fluorescence assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 450.57, ALogP 3.68, HBA 8, HBD 1, PSA 79.4, QED 0.51
Compound (SMILES): O=c1c2c(Cl)ccn2nc([C@@H]2CCCN2c2ncnc3[nH]cnc23)n1-c1cccc(F)c1
InChIKey: VSYBLIHWVCIUHC-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full-length His-tagged PI3K p110gamma expressed in baculovirus expression system using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 450.87, ALogP 3.29, HBA 8, HBD 1, PSA 97, QED 0.45
Compound (SMILES): O=C(O)Cc1ccc2c(c1)N(CC1CCC1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
InChIKey: AAZSOJVEZZKSJB-VWLOTQADSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incubated for 60 mins in presence of 0.05 nM biotin-Bim by HTRF assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 425.96, ALogP 5.24, HBA 3, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): COc1ccc(CNC(C)=O)cc1F
InChIKey: GQKQTJCBGJRCTO-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Agonist activity at Melatonin receptor type 1C in Xenopus laevis melanophores assessed as induction of pigment aggregation response by microtiter plate reader based absorbance detection assay
Measurement: EC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 197.21, ALogP 1.47, HBA 2, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): FC(F)(F)c1ccc(-c2nc3sccn3c2CNCCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: YFQXADHNTBCBFF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 470.35, ALogP 6.72, HBA 4, HBD 1, PSA 29.33, QED 0.32
Compound (SMILES): Cc1noc(C)c1[C@@H]1C[C@@](C)(c2ccccc2)N=C(N)S1
InChIKey: PWMAAOXLSVJXLA-BBRMVZONSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing swedish mutant APP751 assessed as reduction in amyloid beta level measured after 19 hrs
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 301.42, ALogP 3.7, HBA 5, HBD 1, PSA 64.41, QED 0.92
Compound (SMILES): Cc1n[nH]c2ccnc(OC(C)C)c12
InChIKey: NDSIOCCQMKIGGE-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 191.23, ALogP 2.05, HBA 3, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): CCCCNc1cc(-c2ccccc2)nc(N)n1
InChIKey: SPFCBZYRAAVAJV-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells assessed as induction of NF-kappaB activity by secreted alkaline phosphatase reporter gene assay
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 242.33, ALogP 2.94, HBA 4, HBD 2, PSA 63.83, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: HMLIAIKSFPTHOB-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 337.34, ALogP 3.07, HBA 6, HBD 1, PSA 86.48, QED 0.79
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(C(=O)c2sccc2C)c2ccc(Cl)cc12
InChIKey: PVBKFPNZJHROAE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.87, ALogP 4.12, HBA 6, HBD 1, PSA 68.53, QED 0.53