lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1cnc(CC(=O)NCc2ccc3c(-c4cccc(C(N)=S)c4)cn(C4CCN(S(=O)(=O)CCC)CC4)c3c2)c1
InChIKey: ZWYFXMFERAIBPC-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 620.85, ALogP 4.78, HBA 7, HBD 2, PSA 115.25, QED 0.22
Compound (SMILES): Cl.NCc1cc(=O)c2cccc(O)c2o1
InChIKey: VCFOHKUXSOLSCT-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 6.519999980926514)
Descriptors: MW 191.19, ALogP 0.96, HBA 4, HBD 2, PSA 76.46, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)S(=O)(=O)NC(=O)N2
InChIKey: ZZPWPCXHSCJIEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1066 nM (pChEMBL 5.96999979019165)
Descriptors: MW 212.23, ALogP 0.82, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): Cl.Nc1nc(N)c(-c2ccccc2)c(CCCOc2ccccc2)n1
InChIKey: UZNBIWVFFZAUNF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase using dihydrofolate as substrate in presence of NADPH by UV-vis spectrophotometry analysis
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 320.4, ALogP 3.32, HBA 5, HBD 2, PSA 87.05, QED 0.68
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C\C(C)C)cc1Nc1nc(C)cc(-c2cn(C)c3ccc(F)cc23)n1
InChIKey: GGMICPGSUQZUIM-XFXZXTDPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 573.72, ALogP 5.98, HBA 8, HBD 2, PSA 87.55, QED 0.21
Compound (SMILES): N#CN1CC[C@@H](N2CCN(C3CCN(c4ccccn4)C3)S2(=O)=O)C1
InChIKey: QKAYYOZGJDOYNU-GICMACPYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical 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 to 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 0.05 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 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 362.46, ALogP 0.08, HBA 6, HBD 0, PSA 83.78, QED 0.71
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cncc(NC(=O)c4ccncc4)c3)c(O)cc2Br)C1=O
InChIKey: ULANECHCSWEHTI-ZBKNUEDVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 541.38, ALogP 4.44, HBA 8, HBD 2, PSA 121.72, QED 0.44
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)c1ccc(Cl)cc1
InChIKey: OUYQJFKJIPSUCO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus expression system assessed as reduction in ADP formation using LRRKtide as substrate measured after 1 hr in presence of ATP by Adapta assay
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 306.75, ALogP 4.34, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C3(O)CCOCC3)cc21
InChIKey: VTWLCBREAXRKRB-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 428.53, ALogP 4.34, HBA 5, HBD 2, PSA 67.51, QED 0.5
Compound (SMILES): CC1(C)CC(O)NC1c1c[nH]c2c(C(N)=O)cc(-c3ccccc3)cc12
InChIKey: HGUQJKBSOPJRQK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human C-terminal GST-tagged IKKbeta (1 to 737 residues) expressed in baculovirus expression system using GST-IkBalpha substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 349.43, ALogP 3.31, HBA 3, HBD 4, PSA 91.14, QED 0.58
Compound (SMILES): O=c1oc2c(O)c(O)ccc2cc1-c1ccc(O)cc1
InChIKey: SHWFFEHIZXPZOK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): COc1ccc(CCNc2c(-c3ccc4nccn4c3)nc3cnccn23)cc1OC
InChIKey: RNDPDDRAIAAKRJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 29690 nM (pChEMBL 4.53000020980835)
Descriptors: MW 414.47, ALogP 3.72, HBA 8, HBD 1, PSA 77.98, QED 0.44
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: HFFXOUBJIARYAN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 535.51, ALogP 1.68, HBA 8, HBD 1, PSA 125.67, QED 0.42
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(CC(N)=O)cc21
InChIKey: KHNXVBUIADPMTM-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 385.47, ALogP 3.37, HBA 4, HBD 2, PSA 81.14, QED 0.53
Compound (SMILES): N#Cc1c(-c2cccs2)nc(SCc2cccc(-c3noc(=O)[nH]3)c2)[nH]c1=O
InChIKey: OQVQBVGFAVHLIX-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human recombinant ACMSD1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in conversion of 3-OH-anthranilic acid into ACMS by spectrophotometry
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 409.45, ALogP 3.01, HBA 8, HBD 2, PSA 128.43, QED 0.38
Compound (SMILES): CC(C)=CC[C@@H](OC(=O)/C=C\C(=O)c1ccc(C)cc1F)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: BRQJTDPARNVUHM-VLRJHWBUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of C-terminal His-tagged N-terminal GST-tagged human EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 cells after 30 mins in presence of gamma-[32p-ATP] binding assay
Measurement: IC50 = 120.2 nM (pChEMBL 6.920000076293945)
Descriptors: MW 478.47, ALogP 4.56, HBA 7, HBD 2, PSA 117.97, QED 0.2
Compound (SMILES): COc1ccc(Nc2ncc(C(F)(F)F)c(N3Cc4cccc(N(C)S(C)(=O)=O)c4C3)n2)cc1C(F)(F)F
InChIKey: DVKMHNLRCPHRRQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human AXL (473 to end amino acids) expressed by baculovirus in Sf9 cells using axltide substrate and ATP by ADP-Glo luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 561.51, ALogP 5.18, HBA 7, HBD 1, PSA 87.66, QED 0.42
Compound (SMILES): CC(C)C(=O)N(C)c1cccc(C(=O)N[C@@H]2CCN(C#N)C2)c1
InChIKey: KIRYUEKURHFSGX-CQSZACIVSA-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 314.39, ALogP 1.59, HBA 4, HBD 1, PSA 76.44, QED 0.86
Compound (SMILES): CSc1cccc(NC(=O)Nc2ccc(CCc3nc4ccccc4[nH]3)cc2)c1
InChIKey: YBSNMBYLWIEXSA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 410.7 nM (pChEMBL 6.389999866485596)
Descriptors: MW 402.52, ALogP 5.71, HBA 3, HBD 3, PSA 69.81, QED 0.36
Compound (SMILES): NCc1cccnn1
InChIKey: BCPGZEVUJXKIHK-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 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 109.13, ALogP -0.06, HBA 3, HBD 1, PSA 51.8, QED 0.55
Compound (SMILES): Cc1ccc(Nc2ncc(C(F)(F)F)c(N3Cc4cccc(N(C)S(C)(=O)=O)c4C3)n2)c(Cl)c1
InChIKey: VRJZNEZUCMCXHP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human AXL (473 to end amino acids) expressed by baculovirus in Sf9 cells using axltide substrate and ATP by ADP-Glo luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 511.96, ALogP 5.12, HBA 6, HBD 1, PSA 78.43, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Sc2ccccc2)cc1Cl
InChIKey: XRTYWFQPSHFDQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 386.88, ALogP 1.86, HBA 5, HBD 3, PSA 109.49, QED 0.7
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1F)c1cccc(-c2ncon2)c1
InChIKey: UULWLEVWXMTOOI-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 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 362.34, ALogP 1.5, HBA 6, HBD 2, PSA 114.19, QED 0.66
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NC(C)(C)c2cn([C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3CO)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: MOZWWWRWEDYTSF-RLYVBIMQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 preincubated for 10 mins followed by MUNANA substrate addition and measured after 40 mins by fluorescence method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 616.72, ALogP 0.04, HBA 12, HBD 5, PSA 208.48, QED 0.23
Compound (SMILES): C[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(C3CCNC3)c2c1
InChIKey: BYNNHMUAPTZCCL-HWYAHNCWSA-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 470.57, ALogP 2.97, HBA 6, HBD 4, PSA 99.41, QED 0.33
Compound (SMILES): N#Cc1ccc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2Cl)nc1
InChIKey: SKCIAHPLJDFJPS-RUZDIDTESA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of Clostridium difficile toxin B transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdB addition by luminescence based assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 571.42, ALogP 5.11, HBA 6, HBD 2, PSA 128.08, QED 0.33
Compound (SMILES): Cc1cc(-c2ccccc2Oc2ccccc2)n2cc[nH]c(=O)c12
InChIKey: OYZFKTAALLWWNM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding to N-terminal His6-tagged BRD4 bromodomain 1 (49 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin-labeled H4 peptide addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 316.36, ALogP 4.4, HBA 3, HBD 1, PSA 46.5, QED 0.61
Compound (SMILES): COc1ccc2nc(C)cc(N/N=C/c3c[nH]cn3)c2c1
InChIKey: WCZXPOPEPIBDAW-QGMBQPNBSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of recombinant human NQO1 expressed in Escherichia coli using DCPIP as substrate by spectrophotometry
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 281.32, ALogP 2.72, HBA 5, HBD 2, PSA 75.19, QED 0.57
Compound (SMILES): CNc1nccc(N2CC[C@H](NC(=O)Nc3cc(OC)cc(OC)c3)C2)n1
InChIKey: KFUJXBUKVNMOJC-LBPRGKRZSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of tracer236 from full-length His-tagged CDK8/cyclin C (unknown origin) incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 5012 nM (pChEMBL 5.300000190734863)
Descriptors: MW 372.43, ALogP 1.94, HBA 7, HBD 3, PSA 100.64, QED 0.71
Compound (SMILES): CC(C)(O)[C@@H]1CCN(c2cc(-n3ncc4ccc(C5(C#N)CC6(CC6)C5)cc43)ncn2)C1
InChIKey: ZLDGCNVJLNOXNX-LJQANCHMSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human LRRK2 G2019S mutant pre-incubated for 15 mins before fluorescein-labeled peptide substrate LRRKtide addition and measured after 90 mins by LRRK2 Km ATP LanthaScreen assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 428.54, ALogP 3.75, HBA 7, HBD 1, PSA 90.86, QED 0.68
Compound (SMILES): Cl.NCc1cc(N2CCN(C(=O)c3ccccc3)CC2)ncn1
InChIKey: COUGRWGYXNLDMD-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 incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 297.36, ALogP 0.9, HBA 5, HBD 1, PSA 75.35, QED 0.91
Compound (SMILES): CCN(CC)c1ccc(Nc2nc(-c3sc(NC(C)=O)nc3C)cs2)cc1
InChIKey: HHQSMFLIIJOTLT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 401.56, ALogP 5.12, HBA 7, HBD 2, PSA 70.15, QED 0.57
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cc(CCN6CCOCC6)cc(C(F)(F)F)c5)CC4)cn3)nccc12
InChIKey: OFBASLHLTNSWOV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of N-terminal GST-tagged recombinant human KDM4B (1 to 500 residues) expressed in baculovirus infected Sf9 insect cells assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 581.64, ALogP 3.82, HBA 8, HBD 1, PSA 92.17, QED 0.34
Compound (SMILES): O=S(=O)(Nc1ccc2cc[nH]c2c1)c1ccc(Cl)cc1
InChIKey: IZMRFPKLZQBKPF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor-alpha (unknown origin) by ELISA
Measurement: IC50 = 44.43 nM (pChEMBL 7.349999904632568)
Descriptors: MW 306.77, ALogP 3.62, HBA 2, HBD 2, PSA 61.96, QED 0.78
Compound (SMILES): CCCc1c(-c2nc(-c3ccc(C(O)CN4CCCCC4CC(=O)O)cc3)no2)noc1-c1ccccc1
InChIKey: MLPNIDYTMUWPCN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human S1P1 expressed in CHO cell membranes measured after 45 mins by TopCount method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 516.6, ALogP 5.37, HBA 8, HBD 2, PSA 125.72, QED 0.29
Compound (SMILES): Cl.NCCOc1cc(COc2ccccc2)on1
InChIKey: VTRIBKIULOYQNH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 234.25, ALogP 1.59, HBA 5, HBD 1, PSA 70.51, QED 0.82
Compound (SMILES): CCOC(=O)C(C)(C)Oc1ccc(Br)c(/C=C/[N+](=O)[O-])c1
InChIKey: ODUXLVJHWSEUJQ-BQYQJAHWSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 358.19, ALogP 3.42, HBA 5, HBD 0, PSA 78.67, QED 0.44
Compound (SMILES): CC1CCN(CCCCCOc2cccc(-c3ccccc3)c2)CC1.O=C(O)C(=O)O
InChIKey: YUCZZCMZAQFPHO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant full length H3R expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 337.51, ALogP 5.63, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(-n2ccnc2)cc1
InChIKey: FERFMGRGXKPKKJ-WEAWZCMZSA-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 (121 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 802.84, ALogP 4.2, HBA 12, HBD 5, PSA 248.7, QED 0.03
Compound (SMILES): COCc1cc2c(-c3cccc(C(N)=S)c3)ccc(O)c2[nH]1
InChIKey: NMXSKWZFLIRQFX-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 4.699999809265137)
Descriptors: MW 312.39, ALogP 3.32, HBA 3, HBD 3, PSA 71.27, QED 0.65
Compound (SMILES): CCCCCCCC(N)(P(=O)(O)O)P(=O)(O)O
InChIKey: BQIYVTCUMQVDEJ-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 289.2, ALogP 1.31, HBA 3, HBD 5, PSA 141.08, QED 0.33
Compound (SMILES): Cc1c(C(=O)N2CC3CC(C)(O)CC3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: SQPIBOZIVPYPGG-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 382.42, ALogP 0.75, HBA 7, HBD 2, PSA 108.52, QED 0.68
Compound (SMILES): Cc1cccc(Nc2nc(NC3CCCCC3N)ccc2C(N)=O)c1
InChIKey: GLYDOFDMRWDEDQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Inhibition of recombinant N-terminal His-tagged human FER (SH2 domain to C-terminal) expressed in Escherichia coli assessed as decrease in FL-Peptide22 substrate phosphorylation incubated for 90 mins
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 339.44, ALogP 2.91, HBA 5, HBD 4, PSA 106.06, QED 0.67
Compound (SMILES): Cc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: XHLZTHZKZFWKBK-CYBMUJFWSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 441.49, ALogP 1.6, HBA 8, HBD 1, PSA 117.83, QED 0.65
Compound (SMILES): COc1ccc(C2c3ccsc3CCN2C(=O)Cc2cc(C)cc(C)c2)cc1
InChIKey: RBLWDUVEFZBDKM-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Antagonist activity at human luteinizing hormone receptor assessed as reduction in agonist-induced cAMP production preincubated for 20 mins followed by agonist solution addition after 60 mins by cell based TR-FRET assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 391.54, ALogP 5.09, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
InChIKey: IEUVLNBLRGDTLM-MGQHZCEZSA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Binding affinity to recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells preincubated for 1 hr followed by probing with HRP-conjugated 6X-His tag antibody for 0.5 hrs by SPOT peptide microarray analysis
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 1995.36
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: ATVNZHMYDXCLKY-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 360.48, ALogP 1.29, HBA 6, HBD 1, PSA 97.54, QED 0.87
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4ccccn4)c3)sc2n1
InChIKey: ZAIWWVDIJDDCBP-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 472.62, ALogP 3.63, HBA 7, HBD 3, PSA 96.17, QED 0.4
Compound (SMILES): O=C(N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CCCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)N1CCCCC1
InChIKey: MDLOHBUHKYGWKW-ONFDFNSZSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 947.24, ALogP 10.8, HBA 8, HBD 2, PSA 131.08, QED 0.13
Compound (SMILES): CC(C)(C)C(=O)OC(CCCCCCCCCCCCC(OC(=O)C(C)(C)C)C1=CC(=O)OC1OC(=O)Nc1ccccc1)C1=CC(=O)OC1OC(=O)Nc1ccccc1
InChIKey: OKDYCHZLJKMZGP-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Apis mellifera
UniProt: P00630
Assay: Inhibition of bee venom phospholipase A2 preincubated for 1 hr followed by addition of phosphotidylcholine and 1-palmitoyl-2-(1-14C) palmitoyl further incubated for 10 mins and measured after 15 secs by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 832.99, ALogP 9.7, HBA 12, HBD 2, PSA 181.86, QED 0.07
Compound (SMILES): O=C(Cn1c(=O)oc2cc(Br)ccc21)c1ccc2ccccc2c1
InChIKey: CMIIWGPLCDRCEJ-UHFFFAOYSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 382.21, ALogP 4.39, HBA 4, HBD 0, PSA 52.21, QED 0.49
Compound (SMILES): Cc1cc(CNS(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)ccc1-c1ccc(F)cc1
InChIKey: QLKXPEZGDBEJPH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.92, ALogP 5.41, HBA 2, HBD 2, PSA 61.96, QED 0.45
Compound (SMILES): Cc1c(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: XIMWCWRSJCYOOE-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.48, ALogP 1.53, HBA 8, HBD 2, PSA 129.86, QED 0.5
Compound (SMILES): COc1ccc2nc(C(F)(F)F)oc(=O)c2c1
InChIKey: PQMNUPGUZKLBRB-UHFFFAOYSA-N
Target: Phosphopantetheine adenylyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A6I6
Assay: Inhibition of Escherichia coli PPAT after 5 mins by reverse ATP-generating-luciferase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.16, ALogP 2.22, HBA 4, HBD 0, PSA 52.33, QED 0.77
Compound (SMILES): COc1ccc(Oc2ccc(-c3cnc(-c4cc(O)c(O)c(Br)c4)o3)cc2)cc1
InChIKey: RZWPNBQQEXTLHB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-fused PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins by spectrophotometric method
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 454.28, ALogP 5.98, HBA 6, HBD 2, PSA 84.95, QED 0.36
Compound (SMILES): Cc1c(C(=O)N2CCC(C(F)F)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: LEHPSQXTKXVZRH-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 377.4, ALogP 1.87, HBA 5, HBD 1, PSA 83.88, QED 0.89
Compound (SMILES): N#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc4c(c3)C(=O)NC4)cc2s1
InChIKey: LVXUCPYFNXPZRJ-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 445.5, ALogP 2.21, HBA 6, HBD 3, PSA 123.98, QED 0.54
Compound (SMILES): COCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Br)cc1
InChIKey: GAZYTXSFOKMUAC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-ET-1 from human ETA receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 571.48, ALogP 2.77, HBA 10, HBD 2, PSA 137.45, QED 0.23
Compound (SMILES): C=CC(=O)N1CCN(c2nnc(-c3ccccc3C3CC3)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIKey: ORTQIMYECIPGED-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound recombinant human His-tagged KRAS G12C/C118A mutant (1 to 169 residues) assessed as reduction in SOS1-mediated GDP/GTP nucleotide exchange by measuring the disruption between GDP-bound recombinant His-tagged KRAS G12C/C118A (1 to 169 residues) and Ras binding domain of GST-tagged c-RAF (1 to 149 residues) preincubated for 5 mins followed by SOS1 and GTP addition and further incubated for 30 mins by AlphaLISA assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 529.01, ALogP 6.17, HBA 5, HBD 1, PSA 69.56, QED 0.31
Compound (SMILES): FC(F)(F)c1cccnc1N1CCC(NC(=S)Nc2cccnc2)CC1
InChIKey: AXXYOTQFMPZFKZ-UHFFFAOYSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Mus musculus
UniProt: Q99LR1
Assay: Inhibition of JJH350 binding to ABHD12 in mouse brain membrane proteome incubated for 20 mins by CuAAC fluorescence dependent gel-based competitive ABPP assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 381.43, ALogP 3.45, HBA 4, HBD 2, PSA 53.08, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(C(=O)OCCCN3CCOCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: RARJAXSEGURFJA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 500.58, ALogP 2.07, HBA 9, HBD 1, PSA 125.98, QED 0.35
Compound (SMILES): O=C(NC1CCc2cccnc21)c1cnn(CCNCc2nc3ccccc3[nH]2)c1
InChIKey: RDXMFZQPLQVPHF-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 = 2148 nM (pChEMBL 5.670000076293945)
Descriptors: MW 401.47, ALogP 2.36, HBA 6, HBD 3, PSA 100.52, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: HHENTJQTEXOLCH-PCNWSNGWSA-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 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1944.1
Compound (SMILES): COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)N(C(=O)[C@H](C)NC(=O)C(F)(F)c3cccc(Cl)c3)C2)cc1
InChIKey: AFQPNLUCNQPSJA-PVUOONDNSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.838 nM (pChEMBL 9.079999923706055)
Descriptors: MW 817.18, ALogP 3.55, HBA 8, HBD 3, PSA 168.05, QED 0.18
Compound (SMILES): CCN(CCCCNC(=O)c1cc(O)c(C(=O)NCCCCN(CC)Cc2ccccc2OC)cc1O)Cc1ccccc1OC
InChIKey: DKMNFVOBUHBSEJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 634.82, ALogP 5.18, HBA 8, HBD 4, PSA 123.6, QED 0.1
Compound (SMILES): NCc1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)NC4CCCCC4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YZYLLDBQOGKMNX-BYQQZPSGSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Mes-DSer(Bzl)-Phe-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 816.04, ALogP 2.15, HBA 9, HBD 7, PSA 207.1, QED 0.18
Compound (SMILES): CC(c1cc2cccnc2cc1F)n1cnc2ncc(-c3ccncc3)nc21
InChIKey: OEIVNXXNIJCKPD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 370.39, ALogP 4.18, HBA 6, HBD 0, PSA 69.38, QED 0.48
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OC(C)C)cc3)n(C)c2n1
InChIKey: GEOOPRVYXHQVLC-OAHLLOKOSA-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 = 1833 nM (pChEMBL 5.739999771118164)
Descriptors: MW 492, ALogP 3.75, HBA 7, HBD 1, PSA 107.36, QED 0.5
Compound (SMILES): CN1CC/C=C/[C@H](OCCN2CCOCC2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)NS(=O)(=O)N(C)C)CC1=O
InChIKey: GLFBDRXURSEZLP-BUSDNRDASA-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 814.45, ALogP 3.48, HBA 10, HBD 2, PSA 141.19, QED 0.4
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2cccc(NC(=O)NC(=O)c3ccc(Cl)cc3Cl)c2)n1
InChIKey: CLBNOAPOUDCKND-UHFFFAOYSA-N
Target: START domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y365
Assay: Inhibition of StarD10 (unknown origin) using NBD-PC and donor and acceptor small unilamellar vesicles by fluorescence quench assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 494.36, ALogP 4.16, HBA 6, HBD 3, PSA 130.15, QED 0.49
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnnc2ccccc12
InChIKey: JTZHZTGBVTUESQ-IBGZPJMESA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) expressed in HEK293T cells coexpressing HTRA4 and Actin-LC3B-dNGLuc after 24 hrs by luciferase release assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 394.41, ALogP 1.63, HBA 5, HBD 2, PSA 101.05, QED 0.6
Compound (SMILES): NC(=O)NCc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2ncccc2c1
InChIKey: HWUNKRAMUWORKZ-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 4.74, HBA 5, HBD 3, PSA 118.17, QED 0.33
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)NC(c3ccccc3)c3ccccc3)n(-c3ccccc3)n2)cc1C
InChIKey: RFLDOZBTPRZTHF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 3 uM after 48 hrs by MTT assay (Rvb = 2120 nM)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 574.75, ALogP 7.04, HBA 5, HBD 2, PSA 76.02, QED 0.19
Compound (SMILES): CCC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: BWUMEZPEXDBZAP-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His-tagged p97 (unknown origin) in presence of ATP and PNP by UV-transparent microplate assay
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 439.56, ALogP 5.57, HBA 5, HBD 2, PSA 71.84, QED 0.41
Compound (SMILES): CCC/C=C\C(=O)Nc1cc(Nc2ncc(C#N)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: WDGSOWWXQZSYQJ-ZROIWOOFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 566.71, ALogP 5.55, HBA 9, HBD 2, PSA 111.34, QED 0.21
Compound (SMILES): O=C1c2ccc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)cc2CN1CC(O)CO
InChIKey: DTWPOZIFYSEGNX-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin) assessed as reduction in perforin-mediated cell lysis in human Jurkat T cells incubated for 30 mins by 51Cr release based gamma counting method
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 557.6, ALogP 3.87, HBA 7, HBD 3, PSA 119.83, QED 0.3
Compound (SMILES): Cc1c(C(=O)N2CCN(C3CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: GKTOOOYSXOEKAI-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 367.41, ALogP 0.44, HBA 7, HBD 1, PSA 91.53, QED 0.73
Compound (SMILES): Br.COc1cc(OC)c(-c2cn3ccc(N4CCCC4)nc3n2)cc1Cl
InChIKey: KVMDTMHCTVUZHD-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 = 6.08 nM (pChEMBL 8.220000267028809)
Descriptors: MW 358.83, ALogP 3.67, HBA 6, HBD 0, PSA 51.89, QED 0.71
Compound (SMILES): CC(C)(CO)Cn1nc(-c2ccc3cc(OC4CC4)ccc3c2)c2c(N)ncnc21
InChIKey: ZNPXIFBLNMGTBT-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 403.49, ALogP 3.79, HBA 7, HBD 2, PSA 99.08, QED 0.51
Compound (SMILES): CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3cnccc23)CC1
InChIKey: RTOZXVLUVNPOOP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from recombinant human TRPV1 expressed in CHO cells incubated for 60 mins by liquid scintillation counter
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 561.65, ALogP 6.72, HBA 4, HBD 2, PSA 60.5, QED 0.26
Compound (SMILES): Cl.Cl.FC(F)(F)c1ccc(OCCc2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1
InChIKey: LJULPICZYWDWBO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of fluormone-AL Green from His-tagged/GST-fused recombinant rat androgen receptor LBD expressed in insect cells measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 440.51, ALogP 5.65, HBA 3, HBD 0, PSA 15.71, QED 0.47
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nc(-c4ccc(C(F)(F)F)cc4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: GYHSWQVXWLVIKJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 554.56, ALogP 3.62, HBA 9, HBD 1, PSA 104.42, QED 0.36
Compound (SMILES): OCCNc1nc(Nc2cccc(F)c2)c2cn[nH]c2n1
InChIKey: DQXBHJZPSPWVTA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR C-terminal domain
Measurement: IC50 = 66100 nM (pChEMBL 4.179999828338623)
Descriptors: MW 288.29, ALogP 1.64, HBA 6, HBD 4, PSA 98.75, QED 0.57
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)N3CC[C@H]4OCCC[C@@]4(Cc4ccccc4)C3)cc2c1
InChIKey: WENGJMMCUULIQU-QIKUIUABSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using rhodamine-tagged APP peptide Swedish mutant substrate preincubated for 20 mins followed by substrate addition by red-shifted fluorescence-quenching assay relative to control
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 519.69, ALogP 6.37, HBA 4, HBD 1, PSA 68.45, QED 0.32
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnnc2Cc2ccccc2)cc1
InChIKey: NEXHQOGTJYYEBL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 420.56, ALogP 4.82, HBA 6, HBD 0, PSA 69.9, QED 0.35
Compound (SMILES): COc1cc(C(=O)N2CC[C@@H]3CN(C#N)C[C@@H]32)ccc1-c1ccncc1Cl
InChIKey: XISMVCGRSIDEMH-KDOFPFPSSA-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 382.85, ALogP 3.04, HBA 5, HBD 0, PSA 69.46, QED 0.76
Compound (SMILES): C[C@@H]1CN(c2ccnc3ccc(F)cc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: VUARWGMARBGZSS-HIFRSBDPSA-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 462.45, ALogP 3.49, HBA 6, HBD 0, PSA 67.15, QED 0.55
Compound (SMILES): C=CS(=O)(=O)Nc1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)NCCN(CC)CC)c1C)C(=O)N2
InChIKey: OXJJSKDUGJXXAV-RGEXLXHISA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Irreversible inhibition of recombinant human FLT3 D835Y mutant (571 to 993 residues) expressed in baculovirus expression system preincubated for 5 to 30 mins followed by myelobasic protein addition measured after 120 mins in presence of ATP by ADP-Glo assay
Measurement: Ki = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 485.61, ALogP 3.08, HBA 5, HBD 4, PSA 123.4, QED 0.39