lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(N)c2c(CNc3cc(Cl)c(Cl)c(Cl)c3)coc2n1
InChIKey: UECLOOWSSNULBP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration for DHFR in Pneumocystis carinii
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 358.62, ALogP 3.96, HBA 6, HBD 3, PSA 102.99, QED 0.61
Compound (SMILES): CCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: WDKYDMULARNCIS-GQCTYLIASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using H-Gly-Pro-AMC peptide substrate assessed as increase in fluorescence for 20 mins by fluorimetric assay
Measurement: IC50 = 87720 nM (pChEMBL 4.059999942779541)
Descriptors: MW 208.21, ALogP 1.67, HBA 4, HBD 2, PSA 66.76, QED 0.45
Compound (SMILES): CCCN(CCC)CCc1cccc2c1CC(=O)N2
InChIKey: UHSKFQJFRQCDBE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone form human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 260.38, ALogP 2.85, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): COC(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: GUZODAKISVJZOY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human glucagon receptor expressed in CHO cell membranes by radioligand displacement assay
Measurement: IC50 = 300.61 nM (pChEMBL 6.519999980926514)
Descriptors: MW 373.39, ALogP 4.73, HBA 4, HBD 1, PSA 67.87, QED 0.53
Compound (SMILES): Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12
InChIKey: UULIGRNKXHCLQN-WGSAOQKQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 475.62, ALogP 4.56, HBA 6, HBD 3, PSA 110, QED 0.36
Compound (SMILES): CC1=CC(=O)c2ccccc2C1=O
InChIKey: MJVAVZPDRWSRRC-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 172.18, ALogP 2.01, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): CC(C)CCCC(C)CCCC(C)N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1
InChIKey: YSACNAXEZHCMEQ-MEPSBQSWSA-N
Target: C-8 sterol isomerase ERG2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32352
Assay: Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 365.65, ALogP 6.13, HBA 2, HBD 1, PSA 23.47, QED 0.53
Compound (SMILES): CC(C)Sc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: CNFLHWVYIFARIM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 320.48, ALogP 4.79, HBA 4, HBD 1, PSA 45.75, QED 0.83
Compound (SMILES): CCSc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZQLRNXSQXQGVBK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 306.46, ALogP 4.41, HBA 4, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): CSc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: YMIKAQYPFQWUEM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 292.43, ALogP 4.02, HBA 4, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): CC1(C)CC(=O)c2c(SSc3nccs3)sc(-c3cc[nH]n3)c2C1
InChIKey: AYVAVBFBOCMUHW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 393.58, ALogP 5.55, HBA 7, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3nccs3)c2C1
InChIKey: QILRYFCEXLFIDS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 339.51, ALogP 4.11, HBA 6, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): CSc1sc(-c2nccs2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZKLWVDUGOUOSQY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 309.48, ALogP 4.75, HBA 5, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): O=P(O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
InChIKey: MMWCIQZXVOZEGG-XJTPDSDZSA-N
Target: Inositol 1,4,5-trisphosphate binding protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62688
Assay: Compound was tested for inhibition of specific [3H]Ins(1,4,5)P3 binding to Inositol 1,4,5-trisphosphate receptor in rat cerebellar membranes.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 420.09, ALogP -3.48, HBA 9, HBD 9, PSA 260.97, QED 0.19
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3ccccn3)c2C1
InChIKey: MZGKIGRVCYKVPS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 333.48, ALogP 4.05, HBA 5, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GUGOEEXESWIERI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Compound is evaluated for in vitro receptor binding affinity against H1 receptor
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 471.69, ALogP 6.45, HBA 3, HBD 2, PSA 43.7, QED 0.4
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: JAQUASYNZVUNQP-USXIJHARSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity against cloned human Opioid receptor kappa 1 expressed in HEK 293S cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 257.38, ALogP 3.08, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: WHBIGIKBNXZKFE-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase (MDH)
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 456.57, ALogP 2.72, HBA 6, HBD 3, PSA 110.43, QED 0.53
Compound (SMILES): O=c1[nH]c(=O)n(COCCO)cc1Cc1ccccc1
InChIKey: SPJAGILXQBHHSZ-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16831
Assay: Binding affinity to human recombinant UP1-inorganic phosphate binary complex expressed in Escherichia coli Rosetta (DE3) by isothermal titration calorimetric analysis
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 276.29, ALogP 0.09, HBA 5, HBD 2, PSA 84.32, QED 0.73
Compound (SMILES): CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: HYAFETHFCAUJAY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assay (SPA)
Measurement: Ki = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 356.45, ALogP 3.16, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccccc2o1
InChIKey: ZYKPNHFCNSVFNF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: In vitro transcriptional activation of Peroxisome proliferator activated receptor gamma (PPAR) expressed in CV-1 cells
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 397.46, ALogP 3.24, HBA 7, HBD 1, PSA 84.67, QED 0.66
Compound (SMILES): c1ccc(-c2cc[nH]n2)c(NCC2=NCCN2)c1
InChIKey: XQORNBVCMJFJOC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibitory concentration against radioligand binding to human Alpha-1A adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 241.3, ALogP 1.49, HBA 4, HBD 3, PSA 65.1, QED 0.76
Compound (SMILES): C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: QEMSVZNTSXPFJA-HNAYVOBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Iinhibition of CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 327.42, ALogP 2.8, HBA 4, HBD 3, PSA 63.93, QED 0.81
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](C)C(=O)O
InChIKey: DEFJQIDDEAULHB-IMJSIDKUSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Activation of human PEPT1 expressed in MDCK cells
Measurement: EC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 160.17, ALogP -1.08, HBA 3, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)O
InChIKey: HNDVDQJCIGZPNO-YFKPBYRVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 155.16, ALogP -0.64, HBA 3, HBD 3, PSA 92, QED 0.54
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: PJMPHNIQZUBGLI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 336.48, ALogP 4.14, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): c1ccc(-c2nnc(-c3ccccc3)nn2)cc1
InChIKey: XAUWSIIGUUMHQQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 234.26, ALogP 2.6, HBA 4, HBD 0, PSA 51.56, QED 0.68
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: YASAKCUCGLMORW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-alpha (PPAR alpha)
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: DYRQCFKJNPXYSL-XHTFZTLQSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Tested against S2-binding site of HIV-2 protease
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 605.84, ALogP 3.69, HBA 7, HBD 3, PSA 125.04, QED 0.39
Compound (SMILES): C[C@H](N)C(=O)O
InChIKey: QNAYBMKLOCPYGJ-REOHCLBHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 89.09, ALogP -0.58, HBA 2, HBD 2, PSA 63.32, QED 0.45
Compound (SMILES): CC(Oc1c(Cl)cccc1Cl)C1=NCCN1
InChIKey: KSMAGQUYOIHWFS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.14, ALogP 2.76, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChIKey: MRBDMNSDAVCSSF-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity against Alpha-2C adrenergic receptor from human clones.
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 281.36, ALogP 2.84, HBA 4, HBD 2, PSA 47.86, QED 0.91
Compound (SMILES): CC(C)C1C2CCC(C2)C1N
InChIKey: SHXVJSFOJHMEEQ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [3H]-clonidine from bovine imidazoline receptor I-1
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 153.27, ALogP 2.02, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): Cn1nccc1-c1ccccc1NCC1=NCCN1
InChIKey: QBNMURIWVMBLCJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibitory concentration against radioligand binding to human Alpha-1A adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 255.32, ALogP 1.5, HBA 5, HBD 2, PSA 54.24, QED 0.87
Compound (SMILES): CCCc1cc(Cl)c2oc(Cc3ccc(OC)cc3)c(C)c2c1O
InChIKey: PLRQEJPVGOQVSJ-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: Inhibitory activity towards porcine 12-lipoxygenase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.84, ALogP 5.65, HBA 3, HBD 1, PSA 42.6, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CSXIDZJPJYRGSK-UJKKYYSESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]BH-CCK- binding to cholecystokinin type B receptor from jurkat Tcells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1092.24
Compound (SMILES): Cc1ccccc1CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChIKey: OOEMZCZWZXHBKW-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 371.4, ALogP 0.36, HBA 9, HBD 4, PSA 125.55, QED 0.51
Compound (SMILES): Nc1ccc2[nH]ncc2c1
InChIKey: XBTOSRUBOXQWBO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 3539.7 nM (pChEMBL 5.449999809265137)
Descriptors: MW 133.15, ALogP 1.15, HBA 2, HBD 2, PSA 54.7, QED 0.53
Compound (SMILES): OCC1OC(n2cnc3c(NCc4ccco4)ncnc32)C(O)C1O
InChIKey: CAGLGYNQQSIUGX-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 347.33, ALogP -0.36, HBA 10, HBD 4, PSA 138.69, QED 0.49
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(F)cc3)cc2oc1=O
InChIKey: QHRPUOKUBRYYKI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 298.31, ALogP 4.13, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Cc1cccc(N2CC(CO)OC2=O)c1
InChIKey: MXUNKHLAEDCYJL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of MAO-A in bovine brain mitochondria by fluorimetric method
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 207.23, ALogP 1.31, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2
InChIKey: FEROPKNOYKURCJ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Binding affinity against 5-hydroxytryptamine 3 receptor using [3H]BRL-43694 in rat posterior cortex
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 309.8, ALogP 1.75, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CCCCC[C@H](O)c1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: JRLOEMCOOZSCQP-QFIPXVFZSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 335.45, ALogP 5.43, HBA 3, HBD 1, PSA 42.35, QED 0.56
Compound (SMILES): Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1
InChIKey: ZRVUJXDFFKFLMG-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 351.41, ALogP 1.95, HBA 6, HBD 2, PSA 99.6, QED 0.86
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
InChIKey: RWJPHGJNZTXMGR-FBQZJRKBSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Compound was evaluated for inhibitory activity against HIV-2 protease
Measurement: IC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 515.7, ALogP 3.27, HBA 6, HBD 3, PSA 100.13, QED 0.49
Compound (SMILES): c1ccc2sc(C3(N4CCCC4)CCCCC3)cc2c1
InChIKey: NDVZYCXZMVQYBS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]cocaine binding to rat forebrain dopamine receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 285.46, ALogP 5.16, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O
InChIKey: MEASLHGILYBXFO-XTDASVJISA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Agonist activity at OXE receptor (unknown origin) expressed in HEK293 cells co-expressing Galpha subunit G16 assessed as calcium mobilization using Oregon Green 488 BAPTA-1/AM by fluorescence assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 318.46, ALogP 5.4, HBA 2, HBD 1, PSA 54.37, QED 0.2
Compound (SMILES): CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: FKYCCFMGPGRPID-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 266.37, ALogP 4.47, HBA 2, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: DSDNAKHZNJAGHN-MXTYGGKSSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity against Vanilloid receptor in dorsal Root Ganglion (DRG) membranes using [3H]RTX binding assay.
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 628.72, ALogP 4.74, HBA 9, HBD 2, PSA 120.75, QED 0.32
Compound (SMILES): NC[C@@H](O)c1ccc(O)c(O)c1
InChIKey: SFLSHLFXELFNJZ-MRVPVSSYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 169.18, ALogP 0.09, HBA 4, HBD 4, PSA 86.71, QED 0.47
Compound (SMILES): CNCCc1c[nH]c2ccc(O)cc12
InChIKey: ASUSBMNYRHGZIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Evaluated for the binding affinity to hippocampus striatal membranes at 5-hydroxytryptamine 1A receptor binding site by using [3H]-8-OH- DPAT as a radioligand.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 190.25, ALogP 1.64, HBA 2, HBD 3, PSA 48.05, QED 0.69
Compound (SMILES): CC(N)Cc1c[nH]c2ccc(O)cc12
InChIKey: LYPCGXKCQDYTFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was determined against 5-hydroxytryptamine 1D receptor in bovine caudate homogenate
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 190.25, ALogP 1.76, HBA 2, HBD 3, PSA 62.04, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)O
InChIKey: PWKSKIMOESPYIA-BYPYZUCNSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CC1(O)OC(=O)C(c2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: UESINUJQTYESFV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 1 in human whole blood
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 344.39, ALogP 2.27, HBA 5, HBD 1, PSA 80.67, QED 0.86
Compound (SMILES): NCC(=O)CCC(=O)O
InChIKey: ZGXJTSGNIOSYLO-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 131.13, ALogP -0.62, HBA 3, HBD 2, PSA 80.39, QED 0.53
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: LMPZHLXYBWGGNT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.41, ALogP 5.26, HBA 4, HBD 2, PSA 71.45, QED 0.48
Compound (SMILES): CC1(O)OC(=O)C(c2ccc(Cl)c(Cl)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: STMDMLVEEZZZEO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 1 in human whole blood
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 413.28, ALogP 3.57, HBA 5, HBD 1, PSA 80.67, QED 0.78
Compound (SMILES): CCCCOc1cc(CC2CNC(=O)N2)ccc1OC
InChIKey: PDMUULPVBYQBBK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 278.35, ALogP 2.1, HBA 3, HBD 2, PSA 59.59, QED 0.75
Compound (SMILES): NCCS
InChIKey: UFULAYFCSOUIOV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 77.15, ALogP -0.13, HBA 2, HBD 2, PSA 26.02, QED 0.42
Compound (SMILES): COc1ccc(C2Sc3ccccc3-n3c(CN(C)C)ccc32)cc1
InChIKey: TYMAXGQYKWRKGX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 0.4266 nM (pChEMBL 9.369999885559082)
Descriptors: MW 350.49, ALogP 4.74, HBA 4, HBD 0, PSA 17.4, QED 0.68
Compound (SMILES): COC1(C)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: PBJWWPFSOCFQEE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 1 in human whole blood
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 376.41, ALogP 3.06, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): c1ccc2sc(C3(N4CCCCC4)CCCCC3)cc2c1
InChIKey: RGSVXQJPSWZXOP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]GBR-12935 binding to the dopamine transporter.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 299.48, ALogP 5.55, HBA 2, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: JXCARHJPSZBVFH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 activity
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 429.29, ALogP 2.71, HBA 5, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): CSc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(C)(O)OC2=O)cc1
InChIKey: QSIMEXGETHTWEY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 1 in human whole blood
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 390.48, ALogP 2.99, HBA 6, HBD 1, PSA 80.67, QED 0.64
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: IHKCSGLIRGMLDE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 activity
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 471.37, ALogP 3.88, HBA 5, HBD 2, PSA 95.94, QED 0.35
Compound (SMILES): CCCCC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: UFJYSWCFYDZPKS-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 509.42, ALogP 4.27, HBA 5, HBD 2, PSA 95.94, QED 0.24
Compound (SMILES): COc1cc(OC)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1
InChIKey: ALGDHWVALRSLBT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 372.37, ALogP 3.5, HBA 7, HBD 0, PSA 76.36, QED 0.66
Compound (SMILES): Oc1nc(-c2ccc(F)cc2)nc2ccccc12
InChIKey: IXMXCFSRQIHRHB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expressed in in insect sf21 cells preincubated for 2 hrs followed by substrate addition measured after 30 mins
Measurement: IC50 = 1102 nM (pChEMBL 5.960000038146973)
Descriptors: MW 240.24, ALogP 3.14, HBA 3, HBD 1, PSA 46.01, QED 0.71
Compound (SMILES): c1ccc2nc(N3CCNCC3)ccc2c1
InChIKey: XRXDAJYKGWNHTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: The compound was tested for the binding affinity against 5-hydroxytryptamine 2C receptor using [3H]Mesulergine as radioligand.
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 213.28, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): C=CC(C)(C)c1[nH]c2ccccc2c1C1=C(O)C(O)=C(c2c[nH]c3c(CC=C(C)C)cccc23)C(=O)C1=O
InChIKey: SIKWFCDZEGRWDB-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 506.6, ALogP 7.01, HBA 4, HBD 4, PSA 106.18, QED 0.13
Compound (SMILES): COc1ccccc1CNCCCCCCNCCSSCCNCCCCCCNCc1ccccc1OC
InChIKey: IIWOUNLDWKZMQI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity to NPY1 receptor
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 590.94, ALogP 6.26, HBA 8, HBD 4, PSA 66.58, QED 0.07
Compound (SMILES): Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: HXCNRYXBZNHDNE-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 75686.3 nM (pChEMBL 4.119999885559082)
Descriptors: MW 393.46, ALogP 3.28, HBA 5, HBD 0, PSA 54.68, QED 0.62
Compound (SMILES): COC(=O)c1ccc2c(O)c(O)ccc2c1
InChIKey: OHWJXNLECYLABW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Ability to inhibit autophosphorylation of immunopurified p56Ick
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 218.21, ALogP 2.04, HBA 4, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): NCCc1c[nH]c2ccc(C(N)=O)cc12
InChIKey: WKZLNEWVIAGNAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A expressed in HEK293 cells assessed as inhibition of forskolin stimulated cAMP production preincubated for 10 mins followed by forskolin addition for 5 mins
Measurement: EC50 = 0.2692 nM (pChEMBL 9.569999694824219)
Descriptors: MW 203.25, ALogP 0.77, HBA 2, HBD 3, PSA 84.9, QED 0.69
Compound (SMILES): COC(=O)/C=C\c1cc(O)ccc1O
InChIKey: BQCNSTFWSKOWMA-DJWKRKHSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 194.19, ALogP 1.28, HBA 4, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): Nc1nc(N)c2c(CNc3ccc(Cl)c(Cl)c3)coc2n1
InChIKey: IQXPYLVUVFJOHY-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration for DHFR in Toxoplasma gondii
Measurement: IC50 = 89300 nM (pChEMBL 4.050000190734863)
Descriptors: MW 324.17, ALogP 3.31, HBA 6, HBD 3, PSA 102.99, QED 0.68
Compound (SMILES): COC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: OCNYGKNIVPVPPX-HWKANZROSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of QD-labeled amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by inverted fluorescence microscopic method
Measurement: EC50 = 67700 nM (pChEMBL 4.170000076293945)
Descriptors: MW 194.19, ALogP 1.28, HBA 4, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: BGIYKDUASORTBB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 360.35, ALogP 4.85, HBA 4, HBD 1, PSA 84.71, QED 0.42
Compound (SMILES): CN(Cc1coc2nc(N)nc(N)c12)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: WXINNGCGSCFUCR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration for DHFR in Toxoplasma gondii
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.43, ALogP 1.07, HBA 9, HBD 5, PSA 197.9, QED 0.32
Compound (SMILES): COc1cc(NCc2coc3nc(N)nc(N)c23)cc(OC)c1OC
InChIKey: PQRAIAZIJGMIFB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration for DHFR in Toxoplasma gondii
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.36, ALogP 2.03, HBA 9, HBD 3, PSA 130.68, QED 0.61
Compound (SMILES): CSc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: ZPXPEKQMLOAPLT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 361.45, ALogP 5.67, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): Nc1nc(N)c2c(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)coc2n1
InChIKey: ACXZKUHGYNILFP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration for DHFR in Toxoplasma gondii
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 428.41, ALogP 1.05, HBA 9, HBD 6, PSA 206.69, QED 0.28
Compound (SMILES): Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: TVURRHSHRRELCG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Compound was tested for inhibition of [3H]spiroperidol binding against Dopamine receptor D2
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3cc[nH]n3)c2C1
InChIKey: ASUXILMTDDVWPD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 322.46, ALogP 3.38, HBA 5, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): Nc1nc(N)c2c(CNc3cc(Cl)c(Cl)c(Cl)c3)coc2n1
InChIKey: UECLOOWSSNULBP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration for DHFR in Toxoplasma gondii
Measurement: IC50 > 3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 358.62, ALogP 3.96, HBA 6, HBD 3, PSA 102.99, QED 0.61
Compound (SMILES): CCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: WDKYDMULARNCIS-GQCTYLIASA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of TTR V30M mutant (unknown origin) expressed in Escherichia coli assessed as inhibition of amyloid fibril formation by fluorescence assay
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 208.21, ALogP 1.67, HBA 4, HBD 2, PSA 66.76, QED 0.45
Compound (SMILES): CCCN(CCC)CCc1cccc2c1CC(=O)N2
InChIKey: UHSKFQJFRQCDBE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone form human cloned dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 260.38, ALogP 2.85, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12
InChIKey: UULIGRNKXHCLQN-WGSAOQKQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 475.62, ALogP 4.56, HBA 6, HBD 3, PSA 110, QED 0.36
Compound (SMILES): CC1=CC(=O)c2ccccc2C1=O
InChIKey: MJVAVZPDRWSRRC-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 172.18, ALogP 2.01, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): CC(C)CCCC(C)CCCC(C)N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1
InChIKey: YSACNAXEZHCMEQ-MEPSBQSWSA-N
Target: Sterol-8,7-isomerase (SINGLE PROTEIN), Zea mays
UniProt: Q2TU57
Assay: Inhibition of Zea mays (maize) delta8,delta7-sterol isomerase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 365.65, ALogP 6.13, HBA 2, HBD 1, PSA 23.47, QED 0.53
Compound (SMILES): CC(C)Sc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: CNFLHWVYIFARIM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 320.48, ALogP 4.79, HBA 4, HBD 1, PSA 45.75, QED 0.83
Compound (SMILES): CCSc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZQLRNXSQXQGVBK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 306.46, ALogP 4.41, HBA 4, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): CSc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: YMIKAQYPFQWUEM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged human recombinant wild type LRRK2 using fluorescein- ERM as substrate after 1 hr by TR-FRET assay
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 292.43, ALogP 4.02, HBA 4, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3nccs3)c2C1
InChIKey: QILRYFCEXLFIDS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inverse agonist activity at GABAA alpha5beta3gamma2 in Homo sapiens (human) L(tk-) cells by patch clamp assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 339.51, ALogP 4.11, HBA 6, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): O=P(O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
InChIKey: MMWCIQZXVOZEGG-XJTPDSDZSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14573
Assay: Dissociation constant of compound was measured in IP3-binding domain(IBD) of human Inositol 1,4,5-trisphosphate receptor at pH 7.4
Measurement: Kd = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 420.09, ALogP -3.48, HBA 9, HBD 9, PSA 260.97, QED 0.19
Compound (SMILES): CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GUGOEEXESWIERI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound is evaluated for in vitro receptor binding affinity against Muscarinic acetylcholine receptor M1
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 471.69, ALogP 6.45, HBA 3, HBD 2, PSA 43.7, QED 0.4
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: JAQUASYNZVUNQP-USXIJHARSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in HEK 293S cells
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 257.38, ALogP 3.08, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): O=c1[nH]c(=O)n(COCCO)cc1Cc1ccccc1
InChIKey: SPJAGILXQBHHSZ-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16831
Assay: Binding affinity to human recombinant UP1 expressed in Escherichia coli Rosetta (DE3) by isothermal titration calorimetric analysis
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 276.29, ALogP 0.09, HBA 5, HBD 2, PSA 84.32, QED 0.73
Compound (SMILES): CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: HYAFETHFCAUJAY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of peroxisome proliferator activated receptor gamma measured by induction of 50% of maximum alkaline phosphatase activity, transfection assay in CV-1 cells
Measurement: EC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 356.45, ALogP 3.16, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): c1ccc(-c2cc[nH]n2)c(NCC2=NCCN2)c1
InChIKey: XQORNBVCMJFJOC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibitory concentration against radioligand binding to human Alpha-1B adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 241.3, ALogP 1.49, HBA 4, HBD 3, PSA 65.1, QED 0.76
Compound (SMILES): C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: QEMSVZNTSXPFJA-HNAYVOBHSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at NMDA receptor NR2B subunit (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 327.42, ALogP 2.8, HBA 4, HBD 3, PSA 63.93, QED 0.81
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)O
InChIKey: HNDVDQJCIGZPNO-YFKPBYRVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: In vitro CYP3A4 Inhibition Assay: Cytochrome P450 is a large and diverse group of enzymes that catalyze the oxidation of organic substances. Some members of the CYP family contribute to the elimination of ATRA by catalyzing its 4-hydroxylation in the mammalian liver and skin, including that of humans as well as swine. Applicant evaluated the potential RAMBA activity of several azoles using pig liver microsomes, a rich source of CYP activity, comprising many different CYP 450 isoforms. Therefore, this approach, while a reasonable way to assess CYP inhibitors with broad activities may or may not be the best way to discover RAMBAs with selectivity for the skin, which has a much more narrow complement of CYP expression. As understanding in this area has progressed, a more specific CYP inhibition assay can be used to provide better predictivity of activity in human skin. Nevertheless, this assay may still be used as a general predictor of overall CYP activity.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 155.16, ALogP -0.64, HBA 3, HBD 3, PSA 92, QED 0.54
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: PJMPHNIQZUBGLI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 336.48, ALogP 4.14, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): c1ccc(-c2nnc(-c3ccccc3)nn2)cc1
InChIKey: XAUWSIIGUUMHQQ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 234.26, ALogP 2.6, HBA 4, HBD 0, PSA 51.56, QED 0.68
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: YASAKCUCGLMORW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-gamma (PPAR gamma)
Measurement: EC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): C[C@H](N)C(=O)O
InChIKey: QNAYBMKLOCPYGJ-REOHCLBHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 89.09, ALogP -0.58, HBA 2, HBD 2, PSA 63.32, QED 0.45
Compound (SMILES): CC(Oc1c(Cl)cccc1Cl)C1=NCCN1
InChIKey: KSMAGQUYOIHWFS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.14, ALogP 2.76, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChIKey: MRBDMNSDAVCSSF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for affinity towards sigma-3 receptor
Measurement: IC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 281.36, ALogP 2.84, HBA 4, HBD 2, PSA 47.86, QED 0.91
Compound (SMILES): Cn1nccc1-c1ccccc1NCC1=NCCN1
InChIKey: QBNMURIWVMBLCJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibitory concentration against radioligand binding to human Alpha-1B adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 255.32, ALogP 1.5, HBA 5, HBD 2, PSA 54.24, QED 0.87