lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2ccc(C(=O)NC3(C)CCN(C#N)C3)c(F)c2)cn1
InChIKey: GIDDGZBVWUQVDY-UHFFFAOYSA-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 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 327.36, ALogP 1.9, HBA 5, HBD 1, PSA 73.95, QED 0.87
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2sccc2c1
InChIKey: CUQZYQNFUYFGAN-NWLBSPLSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-Naloxone from mouse mu opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 502.64, ALogP 3.97, HBA 6, HBD 3, PSA 82.03, QED 0.5
Compound (SMILES): CC(C)(C)NC(=O)[C@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccccc2Br)cc1
InChIKey: ZYUXHGXGYZXKTO-MHZLTWQESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant N-terminal domain of MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 626.94, ALogP 6.48, HBA 4, HBD 3, PSA 111.73, QED 0.17
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCC[C@H]5N)c4)cnn3c2)cn1
InChIKey: HKLLQKJDGCIDLW-IAGOWNOFSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full-length recombinant human GST-tagged MARK3 expressed in baculovirus expression system using biotinylated-Cdc25C peptide substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 407.5, ALogP 2.47, HBA 8, HBD 2, PSA 103.13, QED 0.54
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC(C)(C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: KPIGIVLCDBWVLT-BOIMHEIDSA-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 < 10 nM (pChEMBL 8)
Descriptors: MW 1576.8
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(O)(c1ccc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3c1)C2
InChIKey: VFVFVVSZJRAIGA-QGZVFWFLSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 512.58, ALogP 5.74, HBA 5, HBD 2, PSA 78.35, QED 0.47
Compound (SMILES): COc1cc(-c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OC(C)C)cc3)n(C)n2)ccc1F
InChIKey: BYFWTKNRJGPIKL-MRXNPFEDSA-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 = 3718 nM (pChEMBL 5.429999828338623)
Descriptors: MW 517.58, ALogP 3.45, HBA 8, HBD 1, PSA 116.59, QED 0.43
Compound (SMILES): COc1ccc(Nc2ccc(C(C)N(C)c3ncc4c(N)nc(N)nc4n3)cc2)cc1
InChIKey: LEKLJFREMOEEJV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: T1VXA1
Assay: Inhibition of recombinant Schistosoma mansoni sirtuin 2 (21 to 322 residues) expressed in Escherichia coli BL21(DE3) cells using ZMAL as substrate after 1 hr in presence of NAD+ by homogeneous fluorescence based analysis
Measurement: IC50 = 65100 nM (pChEMBL 4.190000057220459)
Descriptors: MW 416.49, ALogP 3.53, HBA 9, HBD 3, PSA 128.1, QED 0.43
Compound (SMILES): CC(=O)N1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIKey: PLZLTKONMCWPLT-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of tubastatin-Alexa647-tracer binding to recombinant GST-tagged HDAC10 (unknown origin) measured after 1 hr by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 363.42, ALogP 2.71, HBA 4, HBD 2, PSA 74.57, QED 0.55
Compound (SMILES): COC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NCc1cnc2ccccc2c1
InChIKey: YDQASEYMKRSBHN-UMSFTDKQSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using FAM-RHKK(Ac)LM as substrate measured after 60 mins by electrophoretic mobility shift assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 552.68, ALogP 6.15, HBA 6, HBD 1, PSA 69.04, QED 0.16
Compound (SMILES): O=C(O)[C@H]1C2CCC(CC2)[C@@H]1n1ccc2cnc(-c3c[nH]c4ncc(F)cc34)nc21
InChIKey: QXVOLKZXJNJXRP-DFYNNNJYSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Inhibition of PB2 in Influenza A virus (A/Weiss/1943(H1N1)) infected in MDCK cells assessed as reduction in virus induced cell death after 5 days by CCK-8 assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 405.43, ALogP 4.18, HBA 5, HBD 2, PSA 96.69, QED 0.53
Compound (SMILES): COC1Cc2ccccc2[C@]2(CC[C@H](N(C)CC3CCCCC3)CC2)O1
InChIKey: MBRMOGQHSBUGKH-KFWDTITQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 357.54, ALogP 4.88, HBA 3, HBD 0, PSA 21.7, QED 0.77
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3C[C@H]4CC[C@@H]3C4)ncnc21
InChIKey: PVJGDYDNVNCGBT-MIACGEQZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 379.85, ALogP 1.28, HBA 8, HBD 3, PSA 105.32, QED 0.69
Compound (SMILES): Cc1c(C(=O)N2C3CCC2CC(c2ccccc2)C3)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: IKAWZSASAGGFEM-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 = 10 nM (pChEMBL 8)
Descriptors: MW 429.52, ALogP 3.3, HBA 5, HBD 1, PSA 83.88, QED 0.69
Compound (SMILES): Cc1cccc2cc(-c3ccc([N+](=O)[O-])cc3)c(=O)oc12
InChIKey: JMRDPDJMXDDATP-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.27, ALogP 3.68, HBA 4, HBD 0, PSA 73.35, QED 0.41
Compound (SMILES): Cc1nsc(Nc2cc(-c3c(C)oc(C)c3C(=O)O)ccc2N(CC(C)C)C2CCCCC2)n1
InChIKey: SEXLHCZYEYYLOG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production incubated for 24 hrs relative to control
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 482.65, ALogP 6.96, HBA 7, HBD 2, PSA 91.49, QED 0.36
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc(C(C)(C)C)cc2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: DMBZTFZPYADNJN-MRHHVBQYSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1611.85
Compound (SMILES): Cc1c(C(=O)N2CC(N3CCC(F)(F)C3)C2)cnn1-c1nc2cc[nH]c2c(=O)[nH]1
InChIKey: SQXIBVAIXZVCBF-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 = 100 nM (pChEMBL 7)
Descriptors: MW 403.39, ALogP 0.91, HBA 6, HBD 2, PSA 102.91, QED 0.68
Compound (SMILES): C[C@H]1CCCOc2cc(F)ccc2C(=O)Nc2cccc(n2)-c2nncn21
InChIKey: YWZMDKLWMFIBSN-LBPRGKRZSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using myelin basic protein substrate pre-incubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-binding method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 367.38, ALogP 3.47, HBA 6, HBD 1, PSA 81.93, QED 0.66
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)CN(C)C)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: NACYCVXNLWIWGN-KQZSHLPZSA-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 940.12, ALogP -1.57, HBA 12, HBD 12, PSA 346.26, QED 0.03
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cccc(-c2ccccc2)c1
InChIKey: HWMDJNJNDQETFD-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 352.42, ALogP 2.98, HBA 3, HBD 2, PSA 75.27, QED 0.69
Compound (SMILES): Cc1c(C)c2ccc(OCCCCN3CCc4ccccc4C3)cc2oc1=O.Cl
InChIKey: RJPQERYQTJPVBX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in microsomes of baculovirus-infected insect cell using kynuramine as substrate preincubated for 20 mins followed by protein addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 377.48, ALogP 4.63, HBA 4, HBD 0, PSA 42.68, QED 0.46
Compound (SMILES): Cc1cnc(NC(=O)CCCOc2cccc(O)c2)s1
InChIKey: YMAXJFDFFOORQD-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 292.36, ALogP 2.95, HBA 5, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): CN(C)c1ccc(-c2cccc(-c3cc(=O)n4nc(C(F)(F)F)c(-c5ccc(Cl)cc5)c4[nH]3)c2)cn1
InChIKey: RQPIQVOMXMSEEG-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 509.92, ALogP 6.16, HBA 5, HBD 1, PSA 66.29, QED 0.32
Compound (SMILES): N#Cc1cnc(NC(=O)N2CCCc3cc(CN4CCCCOC4=O)c(C=O)nc32)cc1N[C@@H]1CCOC1
InChIKey: LSPFZCRKJAYVQU-HXUWFJFHSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 60 mins by caliper microfluidic mobility shift technology based assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 519.56, ALogP 3.08, HBA 9, HBD 2, PSA 149.78, QED 0.55
Compound (SMILES): Cl.NCc1cc(=O)c2cccc(OCc3cccc(C(=O)Nc4ccccc4)c3)c2o1
InChIKey: BMOVJGGKWKHOPC-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.43, ALogP 4.08, HBA 5, HBD 2, PSA 94.56, QED 0.51
Compound (SMILES): Cc1sc2c(c1Cc1ccccc1)COCc1nnc(C)n1-2
InChIKey: QLGVMPYXPORRCO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 311.41, ALogP 3.57, HBA 5, HBD 0, PSA 39.94, QED 0.73
Compound (SMILES): OC(CC1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@@H](O)CC1
InChIKey: YGACXVRLDHEXKY-QFPCPSKISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 316.38, ALogP 2.89, HBA 4, HBD 2, PSA 58.28, QED 0.92
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(N[C@@H](CO)C(=O)O)c3ccccc23)cc1
InChIKey: GEQXRDDZMRMOHI-IBGZPJMESA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.46, ALogP 2.51, HBA 6, HBD 4, PSA 124.96, QED 0.44
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Sc2ccccc2)cc1Cl
InChIKey: QHYFIYDKTOBCIG-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 432.95, ALogP 4.07, HBA 4, HBD 2, PSA 89.26, QED 0.61
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccc(F)cc1)N(C(=O)/C=C/C(=O)c1ccc(F)cc1)C1CC1
InChIKey: RSPCURGJZZDUBD-CCEZHUSRSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q16881
Assay: Inhibition of TrxR in human SH-SY5Y cells using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by Ellman's method
Measurement: IC50 = 17440 nM (pChEMBL 4.760000228881836)
Descriptors: MW 440.49, ALogP 4.35, HBA 3, HBD 1, PSA 66.48, QED 0.51
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3[nH]c4ccccc4c3C)CC2)cc1
InChIKey: VLZQBDLYBZSBFI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 393.49, ALogP 3.32, HBA 4, HBD 1, PSA 57.8, QED 0.7
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cnc(N)c(C(F)(F)F)c4)ccc3s1)CCNC2
InChIKey: RNZLSHFOUCJJDM-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 <= 1000 nM (pChEMBL 6)
Descriptors: MW 576.67, ALogP 4.9, HBA 9, HBD 4, PSA 114.19, QED 0.21
Compound (SMILES): CC(C)CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H]2COCc3cn(nn3)C[C@H]3O[C@H](CCN(CCc4ccc5ccccc5c4)CC[C@H]1O2)[C@H](OCCC(C)C)[C@H]1OC(C)(C)O[C@H]13
InChIKey: KBUZNRXQGIRPQQ-QRCVUCAASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human recombinant NK2 receptor measured after 60 mins by scintillation counter method
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 835.1, ALogP 6.72, HBA 13, HBD 0, PSA 117.02, QED 0.2
Compound (SMILES): COC(=O)N1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3n2)CC1
InChIKey: PPKAKRIKTKROMJ-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 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 431.88, ALogP 2.96, HBA 8, HBD 0, PSA 81.43, QED 0.63
Compound (SMILES): Cc1cccc(-c2cc3n(n2)CCN(C(=O)c2ccccc2)C3)n1
InChIKey: MCQYIOQXKRUVCB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells assessed as L-glutamate-induced intracellular calcium mobilization incubated for 20 mins before L-glutamate addition
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 318.38, ALogP 2.91, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1cc(O)ccc1C
InChIKey: CZFQEFJWEWDLQG-GKRYNVPLSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human full length LRH1 transfected in human HeLa cells incubated for 24 hrs by renilla luciferase reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 416.61, ALogP 7.3, HBA 2, HBD 2, PSA 40.46, QED 0.44
Compound (SMILES): CN(C)c1ccc(C(=O)Cn2c(=O)oc3ccccc32)cc1
InChIKey: AFJYQHGWWPPSMD-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 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 296.33, ALogP 2.54, HBA 5, HBD 0, PSA 55.45, QED 0.69
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3-n3cccn3)nc(OC3CCCNC3)nc12
InChIKey: LSGRZENCFIIHNV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 432.53, ALogP 3.18, HBA 9, HBD 2, PSA 94.19, QED 0.46
Compound (SMILES): Cn1cc(-c2cnc(Nc3cnc(C#N)c(OC4CCCNC4)c3)nc2)cn1
InChIKey: AUPPBNUYSWUUGX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 376.42, ALogP 2.02, HBA 9, HBD 2, PSA 113.57, QED 0.7
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](c3ccc(N(C)CCOC)cc3)C[C@@]21C
InChIKey: JMNCQBRDSLFPEF-XVFXGUTESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor expressed in CHO-K1 cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: IC50 = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 489.7, ALogP 5.75, HBA 4, HBD 1, PSA 49.77, QED 0.54
Compound (SMILES): Cc1ccc(N2CCN(c3cc(=O)oc4c3ccc3ccccc34)CC2)cc1
InChIKey: FXSWOVQYWSOKCJ-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 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 370.45, ALogP 4.58, HBA 4, HBD 0, PSA 36.69, QED 0.38
Compound (SMILES): COc1ccc(-c2cc3ccc(OC)cc3nc2Nc2ccc(NC(=O)CN3CCOCC3)cc2)cc1
InChIKey: IOLYSDLOSXJBJI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 cytoplasmic domain (789 to 1356 residues) expressed in baculovirus expression system measured after 1 hr by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 498.58, ALogP 4.93, HBA 7, HBD 2, PSA 84.95, QED 0.36
Compound (SMILES): C[C@@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(-n5cn[nH]c5=O)cc4)CC3)cc2)O1
InChIKey: YHGHBAXLVHCABI-VAVYLYDRSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 582.49, ALogP 4.86, HBA 8, HBD 1, PSA 84.85, QED 0.33
Compound (SMILES): CCC(CC)O[C@H]1CC(C(=O)O)=C[C@@H](n2cc(CN3CCS(=O)(=O)CC3)nn2)[C@@H]1NC(C)=O
InChIKey: FTJZFNJALVMGCM-AABGKKOBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus chicken/Nakorn-Patom/Thailand/CU-K2-2004 Neuraminidase N1 at pH 7.4 by DIANA assay
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 483.59, ALogP 0.54, HBA 9, HBD 2, PSA 143.72, QED 0.51
Compound (SMILES): Nc1nc2ccc(SCc3ccc(C(=O)NCc4ccccc4)cc3)cc2s1
InChIKey: SHIMUUKQGMXWNC-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major pteridine reductase 1 using di-hydrobiopterine as substrate in presence of NADPH
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 405.55, ALogP 5.1, HBA 5, HBD 2, PSA 68.01, QED 0.44
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)CSc1cccnc1
InChIKey: MRXGQXOJPOXKHQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR autophosphorylation in human A549 cells by Western blot analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 484.94, ALogP 5.66, HBA 8, HBD 1, PSA 86.23, QED 0.19
Compound (SMILES): COc1ccc(-c2cn3c(O)cc(C)nc3n2)cc1
InChIKey: NKGWUKWPIJODIW-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 255.28, ALogP 2.42, HBA 5, HBD 1, PSA 59.65, QED 0.76
Compound (SMILES): CN[C@@H]1CCCC[C@H]1N(C)c1nc(-c2ccncc2)nc2cnccc12
InChIKey: MSMNYSIKXYTNCQ-SJLPKXTDSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 348.45, ALogP 3.05, HBA 6, HBD 1, PSA 66.83, QED 0.78
Compound (SMILES): Cc1c(C(=O)N2CCC(n3cccc3C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: SQTLXTGOJZJRCT-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 459.43, ALogP 2.81, HBA 7, HBD 1, PSA 93.22, QED 0.51
Compound (SMILES): CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCCC2)N(C(=O)C(CC23CCC(CC2)C3)NC(=O)c2ccc3ccccc3c2)C1
InChIKey: ZMJYBBURYUUMBA-LLOVTNQLSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 6.65 nM (pChEMBL 8.180000305175781)
Descriptors: MW 711.86, ALogP 3.44, HBA 9, HBD 4, PSA 189.61, QED 0.22
Compound (SMILES): Cc1c(C)c(C)n(-c2ccc(C(=O)O)c(O)c2)c1C
InChIKey: XVQXXVKDIYGDAF-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 = 96400 nM (pChEMBL 4.019999980926514)
Descriptors: MW 259.3, ALogP 3.11, HBA 3, HBD 2, PSA 62.46, QED 0.87
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1cccnc1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: IBTOWHJSRWJQFK-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 392.49, ALogP 2.68, HBA 6, HBD 3, PSA 95.59, QED 0.4
Compound (SMILES): Cc1c(C(=O)N2C[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: UGTQEDUNGITFRS-CZUORRHYSA-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 439.48, ALogP 1.21, HBA 8, HBD 1, PSA 117.83, QED 0.64
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)N(NC(=O)CN)CC#CCN(CC2CC2)CCCC[C@@H](C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: BPXWQAVDMVJVMD-DMAYCXJESA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of [125]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat heart membranes incubated for 60 mins
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 955.13, ALogP 1.39, HBA 9, HBD 10, PSA 281.77, QED 0.09
Compound (SMILES): C#CCN(C)C(C)c1ccc(Br)cc1
InChIKey: ARTICCVQSMSFKC-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 = 316000 nM (pChEMBL 3.5)
Descriptors: MW 252.16, ALogP 3.08, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1ccc(O)nc1
InChIKey: VWLSNKZQQPOGDG-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 401.47, ALogP 3.76, HBA 6, HBD 2, PSA 86.52, QED 0.55
Compound (SMILES): CNc1nc(N2CCC(C)(N)CC2)cnc1-c1cccc(Cl)c1Cl
InChIKey: DKFJINZHYZDPBI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human 6his-tagged SHP2 (2 to 593 residues) expressed in Escherichia coli BL21 Star (DE3) cells preincubated with IRS1_pY1172(dPEG8)pY1222 for 30 to 60 mins followed by addition of DiFMUP measured after 30 mins by fluorescence analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 366.3, ALogP 3.81, HBA 5, HBD 2, PSA 67.07, QED 0.86
Compound (SMILES): CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF
InChIKey: IHYHRZQJSFZBPX-BJLQDIEVSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Biological Assay: For exemplary compounds of the disclosure, Ki for inhibition of MALT1 was measured (Table E11). A concentration of 100 nM MALT1 was used for the assay.
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 505.6, ALogP 1.11, HBA 5, HBD 6, PSA 169.51, QED 0.14
Compound (SMILES): CCSc1nn([C@H]2C[C@H](O)[C@H](COS(N)(=O)=O)O2)c2ncnc(N)c12
InChIKey: BCXBJKSUTZHZCN-BIIVOSGPSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 390.45, ALogP -0.61, HBA 11, HBD 3, PSA 168.47, QED 0.54
Compound (SMILES): Cc1ccc(CN2C(=O)N(C3CCCCC3)C(=O)C2CCC(=O)NCc2ccc(C(=O)NO)cc2)cc1
InChIKey: IHSBHWZFNRZYNL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 506.6, ALogP 3.68, HBA 5, HBD 3, PSA 119.05, QED 0.27
Compound (SMILES): CC1(C)CC(=O)N(CC(=O)N2CCC(N3N=C(c4ccc(F)c(F)c4)[C@H]4CCCC[C@H]4C3=O)CC2)C(=O)C1
InChIKey: RBUJPSWFXBYKEJ-VQTJNVASSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki > 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 528.6, ALogP 3.48, HBA 5, HBD 0, PSA 90.36, QED 0.56
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: UBFWNVOYQOSVKV-DTQAZKPQSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using NAM and PRPP as substrates incubated for 60 mins in presence of NMNAT1 measured at 5 mins interval for 30 mins by WST1 assay
Measurement: IC50 = 17.77 nM (pChEMBL 7.75)
Descriptors: MW 435.55, ALogP 4.03, HBA 4, HBD 2, PSA 88.16, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCNC(=O)CCc2ccc(-c3cnc4[nH]ccc4c3)cc2)cc1
InChIKey: BRIVRANKZZWLFA-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 = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 462.58, ALogP 3.57, HBA 4, HBD 3, PSA 103.95, QED 0.33
Compound (SMILES): CCNCCS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1.Cl.Cl
InChIKey: JQGKHQHDWMMFLQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in yeast incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.54, ALogP 1.42, HBA 7, HBD 2, PSA 106.33, QED 0.66
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC(CF)CF)c3cc(CNC(=O)C(F)(F)F)ccc23)c1
InChIKey: OIWKYMMYTWFKNB-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 469.48, ALogP 4.68, HBA 3, HBD 2, PSA 60.05, QED 0.37
Compound (SMILES): O=C(NNC(=S)NC(=O)c1ccccc1)c1cccc(Br)c1
InChIKey: XBGDYFJFYGSHRB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase class 2 (SINGLE PROTEIN), Synechocystis sp. (strain PCC 6803 / Kazusa)
UniProt: Q55664
Assay: Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 expressed in Escherichia coli BL21 (DE3) using FBP as substrate measured over 5 mins
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 378.25, ALogP 2.4, HBA 3, HBD 3, PSA 70.23, QED 0.55
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccc(N6CCN(C(=O)c7ccccc7)CC6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: PWYJVSNMYXGDAC-XXUCORSHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat MOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 645.84, ALogP 6.05, HBA 6, HBD 0, PSA 54.48, QED 0.31
Compound (SMILES): OCCCN1CCC[C@H]1c1nc(-c2ccc3ccccc3c2)no1
InChIKey: QPORHSGFHUOYHD-KRWDZBQOSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR transfected in HepG2 cells assessed as inhibition of CDCA-induced receptor transactivation by luciferase reporter assay
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 323.4, ALogP 3.41, HBA 5, HBD 1, PSA 62.39, QED 0.78
Compound (SMILES): CC(=O)NCCN(Cc1ccccc1)C(=O)c1nn(C)c2c1COc1ccc(Cl)cc1-2
InChIKey: CBMHPXMRCSOEGI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD (193 to 472 residues) using biotinylated SRC-1 peptide as substrate incubated for 1 hrs by HTRF assay
Measurement: EC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 438.92, ALogP 3.41, HBA 5, HBD 1, PSA 76.46, QED 0.64
Compound (SMILES): OC1CN(CC(F)CCc2ccccc2)CCc2cc(OCc3ccccc3)ccc21
InChIKey: ZIRKQVXERSGPJJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 419.54, ALogP 5.13, HBA 3, HBD 1, PSA 32.7, QED 0.55
Compound (SMILES): COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCC(NS(C)(=O)=O)CC4)cc3n2)cc1Cl
InChIKey: ZJIRAEJSAZZEQC-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 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 536.1, ALogP 3.51, HBA 8, HBD 1, PSA 88.41, QED 0.4
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc(C(Cc2ccccc2)Cc2ccccc2)s1)C(=O)O
InChIKey: FHANYSYADPRXLB-NRFANRHFSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins followed by C3a addition and measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 478.62, ALogP 3.76, HBA 4, HBD 5, PSA 128.3, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](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](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: MLVIIGXEPRGZQY-XLTCKOLYSA-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 1601.84
Compound (SMILES): CCOc1cc(-c2cc(-c3ccc(F)cc3)cnc2N)ccc1C(N)=O
InChIKey: UOKJZLPJHXEDQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 351.38, ALogP 3.63, HBA 4, HBD 2, PSA 91.23, QED 0.73
Compound (SMILES): Nc1ncc(C(=O)NC2CCC(=Cc3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cc1Cl
InChIKey: IXPSVFXVBJDSFQ-GDNBJRDFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human transmembrane domain deficient FFAH expressed in Escherichia coli using AAMCA as substrate incubated for 1 min measured for 50 mins by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 502.92, ALogP 6.28, HBA 5, HBD 2, PSA 90.13, QED 0.43
Compound (SMILES): NC(=O)c1c(-c2ccc3scnc3c2)nn2c1N[C@H]1C[C@@H](C2)[C@H](O)C1
InChIKey: KCCBHMDLTMFMBQ-JBLDHEPKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 355.42, ALogP 1.82, HBA 7, HBD 3, PSA 106.06, QED 0.65
Compound (SMILES): CC1(C)CN(c2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)CCC1CC(=O)O
InChIKey: ZXUGLMXHJHUDQV-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 475.98, ALogP 5.67, HBA 5, HBD 2, PSA 95, QED 0.39
Compound (SMILES): Cc1cc(=O)c(O)cn1Cc1ccccc1
InChIKey: LHAXURNWLWAQGR-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 215.25, ALogP 1.91, HBA 3, HBD 1, PSA 42.23, QED 0.83
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3ccnc4[nH]cnc34)c(O)cc2Br)C1=O
InChIKey: XYJKNGGQQGUELS-RZNTYIFUSA-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 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 461.3, ALogP 3.67, HBA 7, HBD 2, PSA 108.41, QED 0.57
Compound (SMILES): CC1(Cc2ccccc2)C(=O)Nc2ccc(-c3ccc4nccnc4c3)cc21
InChIKey: AVBKOIKHCMUYHG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3KD (unknown origin) by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 365.44, ALogP 4.75, HBA 3, HBD 1, PSA 54.88, QED 0.57
Compound (SMILES): Oc1c(CN2CCCC2)cc(CSc2ccccc2)c2cccnc12
InChIKey: XYEDWXQGLYAIOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6R (unknown origin) assessed as inhibitory constant
Measurement: Ki = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 350.49, ALogP 4.83, HBA 4, HBD 1, PSA 36.36, QED 0.67
Compound (SMILES): COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OCC(C)C
InChIKey: PXTYVRGVEDPVEG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells harboring Ga15 assessed as reduction in L-AP4-induced calcium flux preincubated for 142 secs followed by agonist addition and measured after 120 secs by Fluo-4-AM-dye based fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 450.42, ALogP 4.46, HBA 7, HBD 1, PSA 87.5, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: FDYSAKPIYINYLT-CXQTYTALSA-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 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 1832.15
Compound (SMILES): Cc1cccc(C)c1N1C(=O)[C@H](CC2CNc3ccccc32)NC2(CCN(C)CC2)C1=O
InChIKey: FVVJBQFXISQDKF-BPARTEKVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK cells by radioligand binding assay
Measurement: Ki = 993 nM (pChEMBL 6)
Descriptors: MW 432.57, ALogP 3.2, HBA 5, HBD 2, PSA 64.68, QED 0.73
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cccc(OC)c2n1CCCNC(=O)OCc1ccccc1
InChIKey: AJQFUVSSRYTHEQ-UHFFFAOYSA-N
Target: Interferon regulatory factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14653
Assay: Induction of IRF3 pathway in STING knockout human THP1 cells measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.56, ALogP 4.14, HBA 8, HBD 2, PSA 112.3, QED 0.32
Compound (SMILES): C[C@@H](NC(=O)c1cc2ccccc2n1C)c1ccc(C(=O)O)cc1
InChIKey: DVWXKBSQGDCQEW-GFCCVEGCSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 322.36, ALogP 3.37, HBA 3, HBD 2, PSA 71.33, QED 0.77
Compound (SMILES): CN(Cc1ccc(OCCCOc2ccc(CC(=O)NO)cc2)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: UVYCRTBNTSJPHN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) after 30 mins by fluorescence based assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 581.62, ALogP 3.47, HBA 9, HBD 3, PSA 121.97, QED 0.11
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(N)C4)cc3n2)cc1Cl
InChIKey: AQLOANHSBZMOKO-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 = 7.04 nM (pChEMBL 8.149999618530273)
Descriptors: MW 372.86, ALogP 3.21, HBA 6, HBD 1, PSA 65.02, QED 0.76
Compound (SMILES): COC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3ccoc3)c2C#N)c1
InChIKey: UFSPCMWZWAAVAI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inverse agonist activity at human A1AR expressed in CHO cells assessed as increase in forskolin-stimulated cAMP production by alphascreen assay
Measurement: EC50 = 4.35 nM (pChEMBL 8.359999656677246)
Descriptors: MW 390.42, ALogP 3.75, HBA 8, HBD 1, PSA 125.93, QED 0.52
Compound (SMILES): Brc1ccc(/C(=C\c2ccccc2)Cn2ccnn2)cc1
InChIKey: CRLOPYMQZPJDRE-VBKFSLOCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human CYP19A1 using DBF as substrate measured after 1 hr by fluorescence assay
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 340.22, ALogP 4.28, HBA 3, HBD 0, PSA 30.71, QED 0.66
Compound (SMILES): C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCC(c4cc(O)nc(C)n4)CC3)[C@@H]2CC1
InChIKey: RIVFAQJKLDLJRU-NFWQWIMQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of full length human ERG expressed in Chinese hamster ovary cells at -70 mV holding potential by patch clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.57, ALogP 3.51, HBA 7, HBD 1, PSA 88.08, QED 0.44
Compound (SMILES): CC(C)c1nn(-c2ccc(C(N)=O)cc2)c2nccc(-n3cnc(-c4cnn(C)c4)c3)c12
InChIKey: UOVPECLJUTZHOR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldanamycin addition and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 426.48, ALogP 3.23, HBA 8, HBD 1, PSA 109.44, QED 0.46
Compound (SMILES): Clc1ccc(CO/N=C/c2c(-c3ccc(Br)cc3)nc3sccn23)cc1Cl
InChIKey: AERQHGOFHYGQHP-AUEPDCJTSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 481.2, ALogP 6.68, HBA 5, HBD 0, PSA 38.89, QED 0.24
Compound (SMILES): Cc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2C)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: UHEBYVUWWCRMJF-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 441.49, ALogP 1.6, HBA 8, HBD 1, PSA 117.83, QED 0.65