lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ncccc1F)c1csc(CCN(Cc2nc3ccccc3[nH]2)Cc2nc3ccccc3[nH]2)n1
InChIKey: OFVZZJHKEKKOOC-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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 540.63, ALogP 4.6, HBA 7, HBD 3, PSA 115.48, QED 0.23
Compound (SMILES): COC(=O)c1ccc(-c2ccc(/C=N/NC(=S)NN)o2)cc1
InChIKey: QOMKEIBOPMCDBQ-LZYBPNLTSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH by fluorescence based assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 318.36, ALogP 1.4, HBA 6, HBD 3, PSA 101.88, QED 0.26
Compound (SMILES): O=C(CN1C(=O)/C(=C\c2ccc(O)cc2)SC1=S)c1ccccc1
InChIKey: OSGWBOQCVIYYMT-MHWRWJLKSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine as substrate by spectrophotometric method
Measurement: IC50 = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.44, ALogP 3.48, HBA 5, HBD 1, PSA 57.61, QED 0.52
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(O)COC)cc21
InChIKey: RKGXDZOVFDXVAW-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 459.55, ALogP 3.08, HBA 6, HBD 3, PSA 96.61, QED 0.36
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CN1CCC(n2cccn2)CC1
InChIKey: ZYIMMJKAQGPSKH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human RORgammat LBD expressed in pGL4.31 transfected HEK293T cells assessed as inhibition of RORGgammat driven transcriptional activity after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 573.1, ALogP 4.35, HBA 10, HBD 1, PSA 107.01, QED 0.31
Compound (SMILES): CC(C)Cn1nc(C(=O)N[C@@H]2CCN(C#N)C2)c2ccc(-c3cnn(C)c3)cc21
InChIKey: SUTKNBNAMZDBAG-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 391.48, ALogP 2.38, HBA 7, HBD 1, PSA 91.77, QED 0.67
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccc(OCc4cocn4)c(CN)c3)ccc12
InChIKey: JUUSNAFIFJKARW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 360.42, ALogP 3.82, HBA 6, HBD 2, PSA 100.19, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccnc3c2CCN(C(=O)OC(C)(C)C)C3)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: KYOAFVXWVJWQLF-SJORKVTESA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 549.6, ALogP 3.49, HBA 8, HBD 0, PSA 96.69, QED 0.57
Compound (SMILES): Cn1cc(-c2ccc(C(F)(F)F)cc2)c2ccc(C(=O)NS(=O)(=O)c3cccs3)cc21
InChIKey: NMUJXYWKRSUNQO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 464.49, ALogP 5.04, HBA 5, HBD 1, PSA 68.17, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(NCc4ccc(NC(=O)CC#N)cc4)ncn3)cc2)CC1
InChIKey: GRIJUDAXCVMWOG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 456.55, ALogP 3.44, HBA 8, HBD 3, PSA 109.21, QED 0.47
Compound (SMILES): COc1ccc(-c2c(Nc3cnccn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: AZFKJMDEDRDZRY-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 486.54, ALogP 5.57, HBA 7, HBD 2, PSA 97.2, QED 0.32
Compound (SMILES): O=C(CCNC(CO)c1ccc(F)cc1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: HRDPGTVOCONYOM-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497.62, ALogP 3.86, HBA 8, HBD 4, PSA 99.17, QED 0.3
Compound (SMILES): COc1ccc(-c2nc(NCCOc3ccc(/C=C/C(=O)NO)cc3OC)cc3c2[nH]c2ccccc23)cc1
InChIKey: ZTZXPNUEFFOZFT-RIYZIHGNSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Boc-Lys (Ac)-AMC as substrate incubated for 60 mins by fluorimetric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 524.58, ALogP 5.41, HBA 7, HBD 4, PSA 117.73, QED 0.08
Compound (SMILES): Nc1n[nH]c2ccc(C(=O)Nc3c(Cl)cccc3Cl)cc12
InChIKey: IEYXJSQBMWIACG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 321.17, ALogP 3.7, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): O=C(COc1ccc2c(=O)ccoc2c1)Nc1cccc(NC(=O)c2ccc(OC(F)(F)F)cc2)c1
InChIKey: HBHUKBPASALWHO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 498.41, ALogP 4.96, HBA 6, HBD 2, PSA 106.87, QED 0.37
Compound (SMILES): Cn1c(SCCCN2CCC(C)(C)CC2)nnc1-c1ccccc1
InChIKey: KNJYSVPTKHXEGZ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 344.53, ALogP 4.09, HBA 5, HBD 0, PSA 33.95, QED 0.58
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)N2CCC[C@H]2C(=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)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=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: DPIMFSWJZNULEG-IXNIVROMSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2884.51
Compound (SMILES): Cc1nn(-c2cccc(CN)c2)c(C)c1-c1ccc(F)cc1
InChIKey: CDKLLCVSMDBMKL-UHFFFAOYSA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6NXK8
Assay: Inhibition of pH 6.6-stimulated mouse ASIC1a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.36, ALogP 3.75, HBA 3, HBD 1, PSA 43.84, QED 0.8
Compound (SMILES): C[C@@H](Cc1cccc(-c2cc(Cc3ccccc3)ccc2C(N)=O)c1)C(=O)O
InChIKey: PXRCDPVYRPKGGI-INIZCTEOSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by colorimetric method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 373.45, ALogP 4.31, HBA 2, HBD 2, PSA 80.39, QED 0.65
Compound (SMILES): O=C(NCc1cccc(Br)c1)Nc1ncc([N+](=O)[O-])s1
InChIKey: YTKNCFXBLFAVPA-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) incubated up to 1 hr in presence of fluorescent protein substrate by FRET-based-LC3 cleavage assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 357.19, ALogP 3.14, HBA 5, HBD 2, PSA 97.16, QED 0.65
Compound (SMILES): O=C(NCc1ccc(CNCCOCCO)cc1)c1csc2nc[nH]c(=O)c12
InChIKey: MTUMDTRNKCLPOQ-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXQ1
Assay: Inhibition of Pseudomonas aeruginosa tRNA (guanine(37)-N1)-methyltransferase (Leu5 to Asp25 residues) expressed in Escherichia coli BL21 (DE3) Rosetta T1R cells assessed as reduction in S-adenosyl-L-homocysteine production preincubated for 15 mins followed by 1.5 uM of tRNALeu(CAG) substrate and SAM addition and measured after 45 mins by MTase-Glo assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 402.48, ALogP 1.01, HBA 7, HBD 4, PSA 116.34, QED 0.38
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCN(C)CC2)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
InChIKey: WGXVVRIYCSLFHI-WAXNDSDYSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum N-terminal His-tagged falcipain-3 (33 residues) expressed in Escherichia coli M15 pREP4 using Z-Leu-Arg-AMC as substrate measured after 30 mins by spectrofluorometric method
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 771.02, ALogP 5.29, HBA 7, HBD 4, PSA 152.94, QED 0.18
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CC[C@@H]4CN(C#N)C[C@@H]43)on2)cc1
InChIKey: LVLDVEIEEYCFQX-CJNGLKHVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Kinetic Assay: USP30 biochemical fluorescence intensity IC50 assay Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 338.37, ALogP 1.98, HBA 6, HBD 0, PSA 82.6, QED 0.8
Compound (SMILES): C=CCn1cc(CSC[C@H]2CN(Cc3c[nH]c4c(N)ncnc34)C[C@@H]2O)nn1
InChIKey: ROJBUFVFGMELNB-HIFRSBDPSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Binding affinity to recombinant human N-terminal TEV cleavage site-fused-His6-tagged MTAP expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL competent cells assessed as reduction in MTA hydrolysis measured after 40 mins in presence of xanthine oxidase
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 400.51, ALogP 1.04, HBA 9, HBD 3, PSA 121.77, QED 0.48
Compound (SMILES): COc1ccc([C@H]2c3cccc(c3O)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@@H](OC)C[C@@H]2C)cc1
InChIKey: KMDLWIUZTCBENC-XQQSRJNLSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of fluorescent labelled-VER00051001 from N-terminal ATP-binding site of human recombinant HSP90A expressed in Escherichia coli measured after 48 hrs by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 624.78, ALogP 5.67, HBA 8, HBD 4, PSA 149.57, QED 0.25
Compound (SMILES): C#CCOc1ccc(N2CCN(C(=O)ON3C(=O)C4CN(C(=O)c5ccc(Oc6ccccc6)cc5)CCN4C3=O)CC2)cc1
InChIKey: UOGVEDLHIDTQCQ-UHFFFAOYSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Mus musculus
UniProt: Q99LR1
Assay: Inhibition of FP-Rh probe binding to ABHD12 in mouse brain membrane proteome incubated for 45 mins by CuAAC fluorescence dependent gel-based competitive ABPP assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 609.64, ALogP 3.45, HBA 8, HBD 0, PSA 112.17, QED 0.3
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(F)c(C(=O)O)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: FPJNPPYFWRUACH-VGOFRKELSA-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 502.54, ALogP 3.21, HBA 6, HBD 4, PSA 148.93, QED 0.1
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NCP(=O)(O)O)cc2)o1)[C@@H](CC)N(O)C=O
InChIKey: KGDLOJBSDRDZEH-WOJBJXKFSA-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 566.55, ALogP 2.44, HBA 7, HBD 6, PSA 198.51, QED 0.04
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: PYRRHWMYQYFFSN-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 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 276.32, ALogP 1.31, HBA 3, HBD 2, PSA 75.27, QED 0.83
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)O)c1
InChIKey: IEAOLAPFRRFFDD-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 485.35, ALogP 6.41, HBA 4, HBD 3, PSA 95.5, QED 0.3
Compound (SMILES): O=C1NC(c2ccsc2)(c2cccc(Oc3ccc(F)cc3)c2)CC(O)=C1Sc1ccccc1Cl
InChIKey: IVBWDVXWSURKDG-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 524.04, ALogP 7.66, HBA 5, HBD 2, PSA 58.56, QED 0.27
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4ccnc(NCC5CCNCC5)c4c3)nnc21
InChIKey: MGOSXKXPLHPFEB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 430.52, ALogP 2.58, HBA 9, HBD 2, PSA 92.5, QED 0.51
Compound (SMILES): Nc1nc(C(=O)N/N=C/c2ccc(Cl)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: DAHUUVUKXLICQH-AWQFTUOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 702.7 nM (pChEMBL 6.150000095367432)
Descriptors: MW 419.85, ALogP 0.91, HBA 8, HBD 3, PSA 158.35, QED 0.41
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-AREMUKBSSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R tyrosine kinase domain (538 to 972 residues) using Poly(Glu, Tyr)-biotinylated peptide as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC3CC(F)(F)C3)cc21
InChIKey: GANGJRACGSLDGD-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 461.51, ALogP 4.87, HBA 4, HBD 2, PSA 67.15, QED 0.43
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc([C@@H]4CCNC4)cc3)sc2n1
InChIKey: LOXAOCPVUHKVJO-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 380.52, ALogP 3.24, HBA 5, HBD 3, PSA 80.04, QED 0.63
Compound (SMILES): COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSCCC(=O)NCCCC[C@H]1C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N1C)[C@@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIKey: ZNEDHIDPFTURSE-CDJMRBGSSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]somatostatin from human SSTR2 expressed in CHO-K1 cell membranes after 240 mins
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 1692.46
Compound (SMILES): Cc1c(F)ccc2cc(CN)[nH]c12
InChIKey: JQUSGAXNXFXYCJ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 178.21, ALogP 2.07, HBA 1, HBD 2, PSA 41.81, QED 0.69
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)C2C3NC(CC3CNC3CCCC3)C2NCc2ccc3ccccc3c2)cc1
InChIKey: SFYSZVJXKDRKMX-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of recombinant Plasmodium falciparum Plasmepsin 2
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 559.82, ALogP 5.77, HBA 5, HBD 3, PSA 70.23, QED 0.25
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc([C@@H]2CCC[C@@H](c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1
InChIKey: CZRVPWLXPUBTMI-WOJBJXKFSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of N-terminal His-tagged GLS1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 20 mins and measured after 2 hrs
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 518.67, ALogP 5.19, HBA 8, HBD 2, PSA 109.76, QED 0.33
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc(NC(=O)c4ccccc4)cc3)[nH]c2c1-c1ccc(Cl)cc1
InChIKey: LBLDQUYWWFXJDG-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 454.92, ALogP 5.57, HBA 4, HBD 2, PSA 79.26, QED 0.37
Compound (SMILES): CC(C)NC[C@@H](O)COc1ccccc1CCCC(=O)NCCNC(=O)CCCc1ccccc1OC[C@H](O)CNC(C)C
InChIKey: DVVZHJCUNXOYDW-LOYHVIPDSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta2 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 614.83, ALogP 2.74, HBA 8, HBD 6, PSA 141.18, QED 0.11
Compound (SMILES): CC1(C)Oc2cc(N3CCN(C(=O)OCc4ccccc4)CC3)c([N+](=O)[O-])cc2-c2c1cnn2-c1ccc(C(=O)O)cc1
InChIKey: GBHKWXUSQTVIBN-UHFFFAOYSA-N
Target: Protein lin-28 homolog A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9Z2
Assay: Inhibition of LIN28A (unknown origin) by FRET assay
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 583.6, ALogP 5.23, HBA 9, HBD 1, PSA 140.27, QED 0.24
Compound (SMILES): O=c1ccc2c(C(O)CNCCCc3ccc(O)cc3)ccc(O)c2[nH]1
InChIKey: UGZAIPRXVAACBG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 354.41, ALogP 2.2, HBA 5, HBD 5, PSA 105.58, QED 0.42
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN[C@H](C(C)C)C4)cc3)sc2n1
InChIKey: FYAFLRHZPIENEX-FQEVSTJZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 437.61, ALogP 3.59, HBA 6, HBD 3, PSA 83.28, QED 0.55
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(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCCC(=O)N[C@H](CCCCN)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: FXDOLOMRSLHBJK-NTVFQGAVSA-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1743.01
Compound (SMILES): O=C(Cc1ccccn1)Nc1nnc([C@@H]2CC[C@@H](c3nnc(NC(=O)Cc4ccccn4)s3)C2)s1
InChIKey: AGGLFYIKNHWBEV-HUUCEWRRSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin) assessed as NADH formation using 1.8 to 13 mM glutamine as substrate preincubated for 60 mins by resorufin dye based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 506.62, ALogP 3.59, HBA 10, HBD 2, PSA 135.54, QED 0.37
Compound (SMILES): COc1ccc2c3c1O[C@H]1/C(=N\OCC(=O)NCCN)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIKey: OTBOHHNWTLHCKU-FFMBCHTRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes after 60 mins by liquid scintillation analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 430.51, ALogP -0.07, HBA 8, HBD 3, PSA 118.64, QED 0.54
Compound (SMILES): CN(CCNCCCc1ccc(-c2cccnc2)cc1)S(=O)(=O)c1cccc2cnccc12
InChIKey: NOUVNTDSKRYUTD-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 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 460.6, ALogP 4.14, HBA 5, HBD 1, PSA 75.19, QED 0.36
Compound (SMILES): Cc1nc(N)nc2c1ccn2-c1ccnc(C#CC2(O)CCN(C)C2=O)c1
InChIKey: LCAINGZBXHBKMG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 85.2 nM (pChEMBL 7.070000171661377)
Descriptors: MW 362.39, ALogP 0.65, HBA 7, HBD 2, PSA 110.16, QED 0.62
Compound (SMILES): O=C(NCc1ccccc1F)[C@@]1(O)CCN(c2ccccc2)C1=O
InChIKey: IQELGVVHVJRQOZ-SFHVURJKSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and manganese as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 328.34, ALogP 1.61, HBA 3, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): Cn1ccc2c3c(-c4ccoc4)ncnc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21
InChIKey: RXRGGAVXQMWDRB-XKLVTHTNSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human ADK using [3H]-adenosine as substrate after 20 mins by TLC scanner-based analysis relative to control
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.37, ALogP 0.79, HBA 9, HBD 3, PSA 118.7, QED 0.49
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1nc2ccccc2s1
InChIKey: STAXSACHQUSXNS-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 incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 312.44, ALogP 3.99, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): CN(C)c1ccc2c(c1)SC(=S)N1CCN=C21
InChIKey: HRRBQSDXCUZKKT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 263.39, ALogP 2.21, HBA 4, HBD 0, PSA 18.84, QED 0.72
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NCC5CCNCC5)cc4)cc3n2)cc1Cl
InChIKey: GKMDPCLRIITIMC-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 = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 505.02, ALogP 5.07, HBA 6, HBD 2, PSA 76.89, QED 0.37
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2cc(OCCCO)ncc21
InChIKey: AWUDOLKTVWAIHR-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.48, ALogP 3.5, HBA 6, HBD 2, PSA 80.4, QED 0.44
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)ccc1Cl
InChIKey: QNMCEOIKEURBDB-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 429.84, ALogP 4.86, HBA 6, HBD 1, PSA 115.34, QED 0.36
Compound (SMILES): O=C1Nc2[nH]nc(C3CCN(c4cccc(C(F)(F)F)n4)CC3)c2[C@H](C(F)(F)F)[C@@H]1O
InChIKey: HBNQOTBFIZHSHP-JSGCOSHPSA-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 449.36, ALogP 3.17, HBA 5, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2csc(NCCO)n2)s1
InChIKey: PGPPITSUVBAOTE-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 0 mins in presence of [gamma-33P ATP] by scintillation counting method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 298.39, ALogP 1.94, HBA 7, HBD 3, PSA 87.14, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN1CCCCC1)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: YRZZHONLBNSKPO-VHHQQZSLSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 980.18, ALogP -0.64, HBA 12, HBD 12, PSA 346.26, QED 0.03
Compound (SMILES): C[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(NC(=O)c5cccc(Cl)c5)cc4)CC3)cc2)O1
InChIKey: BYGHNVRMXYPYSY-HKFHRXRESA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 653.01, ALogP 7.89, HBA 6, HBD 1, PSA 63.27, QED 0.21
Compound (SMILES): NCCCNCCCCNCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCCCC1
InChIKey: AKHCKCPDLAYHDW-DEOSSOPVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 475.68, ALogP 1.81, HBA 6, HBD 6, PSA 128.51, QED 0.19
Compound (SMILES): C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@H](O)[C@H]1OC(C)=O
InChIKey: TURQXJFADDBDSZ-JSJDLNBESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in doxorubicin-resistant human MCF7/ADR cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 incubated for 48 hrs by MTT assay (Rvb = doxorubicin alone = 64.8 +/- 2.1 uM)
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 570.64, ALogP 2.75, HBA 10, HBD 2, PSA 153.5, QED 0.31
Compound (SMILES): COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2nn(C)cc2-n2c(C)nnc21
InChIKey: VBPUGLCDNQPPID-ZDUSSCGKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of acetylated biotin-labelled RHGSGSK binding to recombinant BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 384.83, ALogP 2.42, HBA 8, HBD 0, PSA 87.19, QED 0.65
Compound (SMILES): C/C=C1\NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O
InChIKey: JPCVJHNVGALOPW-LPUKTKGQSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-(OMe-succinyl)-Ala-Ala-Pro-Val-p-nitroanilide as substrate incubated for 15 mins followed by substrate addition and measured for every 30 sec for 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 820.94, ALogP 1.8, HBA 11, HBD 6, PSA 233.01, QED 0.18
Compound (SMILES): COc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: YTBODSVQSOILIJ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 505.64, ALogP 3.02, HBA 8, HBD 2, PSA 110.22, QED 0.54
Compound (SMILES): Clc1nc2n[nH]nc2nc1Cl
InChIKey: RKHFIGLWZHVDCG-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of wild type Zika virus NS2B-NS3 protease preincubated for 30 mins followed by Pyr-RTKR-AMC substrate addition
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 189.99, ALogP 1.05, HBA 4, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(N4CCC4)CC3)cc2C1=O
InChIKey: AWKNGNDTARBKOX-XMMPIXPASA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full-length N-terminal His6-tagged human IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR peptide as substrate after 90 mins by fluorescence polarisation assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 535.62, ALogP 2.72, HBA 8, HBD 2, PSA 106.31, QED 0.48
Compound (SMILES): O=C1C(CCN2CCCN(c3ccc(Cl)cc3)CC2)=Cc2cc(Cl)ccc21
InChIKey: ZPZUHCZXEFEFGB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK293T cell membranes
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 401.34, ALogP 5.18, HBA 3, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccc(OCCN2CCCC2)cc1)c1ccc(OCCN2CCCC2)cc1O
InChIKey: NNTGLGGIQCYAGA-KPKJPENVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 450.58, ALogP 4.24, HBA 6, HBD 1, PSA 62.24, QED 0.41
Compound (SMILES): Nc1cccc(Cl)c1Oc1ccc(CNc2cccc(O)c2)cc1
InChIKey: QWWFKMFYKDRACG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured at 6 mins by Ellman's method
Measurement: IC50 = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 340.81, ALogP 5.03, HBA 4, HBD 3, PSA 67.51, QED 0.57
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c2ccccn2c(=O)n1CCCCN1CCCC(c2c[nH]c3ccc(F)cc23)C1
InChIKey: XFQVVQFSDNHKPE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue measured after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 528.6, ALogP 5.55, HBA 5, HBD 1, PSA 62.51, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3ncccc3Br)C(C)C2)cc1Cl
InChIKey: HZCJWMYCYMDXPI-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 438.75, ALogP 4.75, HBA 4, HBD 1, PSA 54.46, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1
InChIKey: JQLUBNSKBPGUSU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 470.53, ALogP 5.36, HBA 5, HBD 2, PSA 97.64, QED 0.4
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCCCC3)n2)c1
InChIKey: RMHNQFQWTVNNAL-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 438.55, ALogP 4.63, HBA 6, HBD 2, PSA 87.46, QED 0.59
Compound (SMILES): COC[C@@H](C(=O)N(C)C)N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1
InChIKey: RDLZEHWGJJINRA-ZWOKBUDYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/translation after 4 days by luciferase reporter gene assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 476.64, ALogP 4.11, HBA 5, HBD 1, PSA 87.15, QED 0.6
Compound (SMILES): CCCCC(=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](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H]1CSSC[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)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC1=O
InChIKey: QFVZWVWPAFTWPV-ZDHVESOMSA-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 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 2852.51
Compound (SMILES): O=C(NCCc1cc(C(=O)NO)no1)c1ccc2ccccc2c1
InChIKey: XPCFWBLYYKBDHE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal His/FLAG tagged human HDAC1 (1 to 482 residues) expressed in baculovirus infected sf9 insect cells using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 325.32, ALogP 1.92, HBA 5, HBD 3, PSA 104.46, QED 0.49
Compound (SMILES): CN(C)c1c(C(=O)NCc2cccc(C(F)(F)F)c2)cnn1-c1ccc(Cl)cc1
InChIKey: DEDWFONHOLLSGG-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 422.84, ALogP 4.54, HBA 4, HBD 1, PSA 50.16, QED 0.66
Compound (SMILES): Cc1cccc(C)c1-c1ccccc1C(=O)O
InChIKey: IUPOKUNMPDAIMP-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 = 89100 nM (pChEMBL 4.050000190734863)
Descriptors: MW 226.28, ALogP 3.67, HBA 1, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)c(F)c3)sc2n1
InChIKey: FFXYZZRSKAJAPE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 439.56, ALogP 3.24, HBA 6, HBD 3, PSA 83.28, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3ncccc3C)CC2C)cc1Cl
InChIKey: KITLBRBMPPLJCD-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 373.88, ALogP 4.15, HBA 4, HBD 1, PSA 54.46, QED 0.87
Compound (SMILES): N#Cc1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cccn(Cc3ccccc3)c2=O)c1
InChIKey: UVXPKYWGVBRSKM-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 540.57, ALogP 5.35, HBA 6, HBD 1, PSA 87.36, QED 0.34
Compound (SMILES): CCn1cc(-c2nc3cc(Br)c(C(=O)N4CCO[C@@H](c5ccc(F)cc5)[C@@H]4CO)cc3n2C)c2ccc(C#N)cc21
InChIKey: YWMAQKQMUXYMAZ-VMPREFPWSA-N
Target: 2',5'-phosphodiesterase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6L8Q7
Assay: Inhibition of human PDE12 (17 to 609 residues) expresssed in Escherichia coli BL21(DE3) cells using 2-5A as substrate assessed as AMP monomers and ATP formation after 30 mins by AMP-Glo assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 616.49, ALogP 5.56, HBA 7, HBD 1, PSA 96.31, QED 0.28
Compound (SMILES): CC(C)(C)C(=O)N1N=CCC1c1cccc(Cl)c1
InChIKey: CBDZTOOXTCLDDB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 264.76, ALogP 3.65, HBA 2, HBD 0, PSA 32.67, QED 0.76
Compound (SMILES): c1ccc(-c2cn(Cc3ccc(-c4cccnc4)cc3)nn2)cc1
InChIKey: TYNIZPFUWFETEF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 1 hr by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 36.16 nM (pChEMBL 7.440000057220459)
Descriptors: MW 312.38, ALogP 4.06, HBA 4, HBD 0, PSA 43.6, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(c2nc3c(c(=O)[nH]2)C[S+]([O-])CC3)CC1
InChIKey: FNWSNPIZSCHHJZ-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 = 6168 nM (pChEMBL 5.210000038146973)
Descriptors: MW 374.47, ALogP 0.91, HBA 6, HBD 1, PSA 84.52, QED 0.8