lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)Oc2cc(O)ccc21
InChIKey: DEMKZLAVQYISIA-ZRWXNEIDSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of TRPA1 (unknown origin)
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 418.4, ALogP 0.28, HBA 9, HBD 5, PSA 145.91, QED 0.47
Compound (SMILES): O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21
InChIKey: DLIKSSGEMUFQOK-SFTVRKLSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate pretreated for 10 mins followed by substrate addition measured after 20 mins by spectrophotometric method
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 434.4, ALogP -0.02, HBA 10, HBD 6, PSA 166.14, QED 0.39
Compound (SMILES): COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1
InChIKey: HMUJXQRRKBLVOO-AWEZNQCLSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 by EROD assay
Measurement: IC50 = 1024 nM (pChEMBL 5.989999771118164)
Descriptors: MW 286.28, ALogP 2.81, HBA 5, HBD 2, PSA 75.99, QED 0.89
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C=C(C2=O)[C@H](OC)[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O
InChIKey: DWFFHRSGCPBMKD-OOJAHTAHSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of fluorescent labelled-VER00051001 from N-terminal ATP-binding site of human recombinant HSP90A expressed in Escherichia coli measured after 29 hrs by fluorescence polarization assay
Measurement: IC50 = 19.72 nM (pChEMBL 7.710000038146973)
Descriptors: MW 560.64, ALogP 2.06, HBA 9, HBD 3, PSA 163.48, QED 0.34
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12
InChIKey: KYQZWONCHDNPDP-QNDFHXLGSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 416.38, ALogP 0.34, HBA 9, HBD 5, PSA 149.82, QED 0.41
Compound (SMILES): O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2cc(O)cc(O)c12
InChIKey: ISQRJFLLIDGZEP-CMWLGVBASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A Jiangsu/10/2003 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.38, ALogP 0.05, HBA 10, HBD 6, PSA 170.05, QED 0.33
Compound (SMILES): CC(C)=CCCC1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: VOMDIEGPEURZJO-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of N-terminal His6-tagged CSN5 (2 to 257 residues) (unknown origin) transfected in Transetta cells preincubated for 20 mins followed by N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)ethyl)-3-(2-(5-methyl-[1,1'-biphenyl]-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide probe addition and measured after 1 hr by fluorescence based microplate reader assay
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 272.3, ALogP 3.15, HBA 4, HBD 2, PSA 74.6, QED 0.65
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12
InChIKey: SGEWCQFRYRRZDC-VPRICQMDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A Jiangsu/10/2003 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 432.38, ALogP 0.09, HBA 10, HBD 7, PSA 181.05, QED 0.3
Compound (SMILES): CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChIKey: XIWFQDBQMCDYJT-UHFFFAOYSA-M
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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 318.57, ALogP 6.57, HBA 0, HBD 0, PSA 0, QED 0.27
Compound (SMILES): COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@H]3c2ccc(O)c(OC)c2)ccc1O
InChIKey: HGXBRUKMWQGOIE-WZBLMQSHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused PPARbeta LBD expressed in HepG2 cells after 20 hrs by luminescence assay
Measurement: EC50 = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 358.39, ALogP 3.19, HBA 6, HBD 2, PSA 77.38, QED 0.87
Compound (SMILES): O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]([C@H]1O)[C@@H]2O)c1cc(O)c(O)c(O)c1
InChIKey: TUSDEZXZIZRFGC-XIGLUPEJSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent-RNA-polymerase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 634.46, ALogP -0.3, HBA 18, HBD 11, PSA 310.66, QED 0.1
Compound (SMILES): CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChIKey: IXQKXEUSCPEQRD-QATBOUOLSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 558.71, ALogP 3.5, HBA 8, HBD 3, PSA 138.2, QED 0.26
Compound (SMILES): CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIKey: QGNJRVVDBSJHIZ-QHLGVNSISA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 328.5, ALogP 6.08, HBA 2, HBD 0, PSA 26.3, QED 0.44
Compound (SMILES): O=C(O)c1c(O)cccc1O
InChIKey: AKEUNCKRJATALU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 154.12, ALogP 0.8, HBA 3, HBD 3, PSA 77.76, QED 0.56
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
InChIKey: KMOUJOKENFFTPU-QNDFHXLGSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase
Measurement: IC50 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 432.38, ALogP 0.05, HBA 10, HBD 6, PSA 170.05, QED 0.33
Compound (SMILES): CCNC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C
InChIKey: IYIYMCASGKQOCZ-DJRRULDNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.51, ALogP 5.22, HBA 2, HBD 1, PSA 38.33, QED 0.54
Compound (SMILES): COc1cccc(OC)c1C(=O)O
InChIKey: MBIZFBDREVRUHY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 9670 nM (pChEMBL 5.010000228881836)
Descriptors: MW 182.18, ALogP 1.4, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): COC(=O)c1ccc(O)cc1O
InChIKey: IIFCLXHRIYTHPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 168.15, ALogP 0.88, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): COC(=O)c1ccc(O)c(O)c1
InChIKey: CUFLZUDASVUNOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 168.15, ALogP 0.88, HBA 4, HBD 2, PSA 66.76, QED 0.48
Compound (SMILES): COC(=O)c1cc(O)cc(O)c1
InChIKey: RNVFYQUEEMZKLR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 168.15, ALogP 0.88, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DJSISFGPUUYILV-ZFORQUDYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A Jiangsu/10/2003 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 = 59900 nM (pChEMBL 4.21999979019165)
Descriptors: MW 462.36, ALogP -0.15, HBA 11, HBD 7, PSA 207.35, QED 0.25
Compound (SMILES): CCOC(=O)c1ccc(O)cc1O
InChIKey: BRDIPNLKURUXCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 182.18, ALogP 1.27, HBA 4, HBD 2, PSA 66.76, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(O)c(O)c1
InChIKey: KBPUBCVJHFXPOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 182.18, ALogP 1.27, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): CCOC(=O)c1cc(O)cc(O)c1
InChIKey: APHYVLPIZUVDTK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 182.18, ALogP 1.27, HBA 4, HBD 2, PSA 66.76, QED 0.68
Compound (SMILES): COc1cc(CC(=O)O)ccc1O
InChIKey: QRMZSPFSDQBLIX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 182.18, ALogP 1.03, HBA 3, HBD 2, PSA 66.76, QED 0.73
Compound (SMILES): O=C1CC(c2ccc(O)c(O)c2)Oc2c1c(O)cc(O)c2[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)cc1
InChIKey: IMIXFUXOSFSXPC-IYIVSNSKSA-N
Target: Kallikrein-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P20151
Assay: Inhibition of human tissue kallikrein-2 expressed in baculovirus infected insect cells using Abz-KLRSSQ-EDDnp as substrate preincubated for 10 mins followed by substrate addition by FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 558.5, ALogP 4.43, HBA 11, HBD 7, PSA 194.21, QED 0.18
Compound (SMILES): COc1cc2c(cc1OC)Oc1c(O)ccc3c1[C@H](C2)N(C)CC3
InChIKey: ITGZZZYNPULRNZ-ZDUSSCGKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 327.38, ALogP 3.29, HBA 5, HBD 1, PSA 51.16, QED 0.92
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(ccc(O)c3O2)CCN1C
InChIKey: NEQWPVBUZDJIHK-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 313.35, ALogP 2.98, HBA 5, HBD 2, PSA 62.16, QED 0.85
Compound (SMILES): COc1ccc2c(c1O)Oc1c(OC)ccc3c1[C@H](C2)N(C)CC3
InChIKey: IJSPIEAJJJWASA-ZDUSSCGKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 = 85500 nM (pChEMBL 4.070000171661377)
Descriptors: MW 327.38, ALogP 3.29, HBA 5, HBD 1, PSA 51.16, QED 0.92
Compound (SMILES): COc1ccc2c(c1O)Oc1c(O)ccc3c1[C@H](C2)N(C)CC3
InChIKey: ZBTOEEFERPMYTH-LBPRGKRZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]DA from rat DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.35, ALogP 2.98, HBA 5, HBD 2, PSA 62.16, QED 0.85
Compound (SMILES): COc1cc2c(cc1O)Oc1c(O)ccc3c1[C@H](C2)N(C)CC3
InChIKey: VRFVDWALYCNYTM-LBPRGKRZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.35, ALogP 2.98, HBA 5, HBD 2, PSA 62.16, QED 0.85
Compound (SMILES): COC(=O)[C@]1(C)[C@@H]2CC[C@@]3(C)CC4=CC(=O)[C@@H]5[C@](C)(CC[C@@H](O)[C@]5(C)CO)[C@H]4CC[C@@H]3[C@@]2(C)CC[C@@H]1O
InChIKey: WWVFRAVFOHSRSP-CKYRRACTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by fluorescence resonance energy transfer (FRET) assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.72, ALogP 4.44, HBA 6, HBD 3, PSA 104.06, QED 0.47
Compound (SMILES): CCCCC/C=C/C=C/C=O
InChIKey: JZQKTMZYLHNFPL-BLHCBFLLSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 152.24, ALogP 2.88, HBA 1, HBD 0, PSA 17.07, QED 0.25
Compound (SMILES): COc1ccc2c(c1CC=C(C)C)O[C@H]1c3ccc(O)cc3OC[C@@]21O
InChIKey: ZHPYEBFYLDGZKF-LEWJYISDSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Noncompetitive inhibition of Clostridium perfringens neuraminidase
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 354.4, ALogP 3.62, HBA 5, HBD 2, PSA 68.15, QED 0.82
Compound (SMILES): CC(C)=CCc1cc2c(cc1O)OC[C@H]1c3ccc(O)c(CC=C(C)C)c3O[C@@H]21
InChIKey: LDKAMVCGTURXMH-CPJSRVTESA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate by fluorimetry
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 392.5, ALogP 5.72, HBA 4, HBD 2, PSA 58.92, QED 0.65
Compound (SMILES): CC1(C)C=Cc2c(ccc3c2O[C@H]2c4ccc(O)cc4OC[C@@H]32)O1
InChIKey: LWTDZKXXJRRKDG-KXBFYZLASA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Competitive inhibition of Clostridium perfringens neuraminidase
Measurement: Ki = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 322.36, ALogP 4.19, HBA 4, HBD 1, PSA 47.92, QED 0.79
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
InChIKey: GUGHGUXZJWAIAS-QQYBVWGSSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 527.53, ALogP 1.03, HBA 11, HBD 5, PSA 185.84, QED 0.31
Compound (SMILES): COc1c(O)c2c3c(c1OC)CCN[C@@H]3Cc1ccccc1-2
InChIKey: XLXSXOHBVGWKMT-CYBMUJFWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 297.35, ALogP 2.82, HBA 4, HBD 2, PSA 50.72, QED 0.89
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChIKey: JAZBEHYOTPTENJ-JLNKQSITSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes by radiometric method
Measurement: IC50 = 53200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 302.46, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.33
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)ccc2cc(-c3cc(O)cc(O)c3CC=C(C)C)oc12
InChIKey: WCJPAQJEARHLGS-KEBDBYFISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 446.59, ALogP 7.96, HBA 4, HBD 3, PSA 73.83, QED 0.31
Compound (SMILES): C=C1NC(=O)C(C)C(CCC(C)C(=O)/C=C/C(C)=C/CC(C)CCCCCCC)OC(=O)[C@H](CC(OS(=O)(=O)O)C(N)=O)NC(=O)[C@@H](C)CNC1=O
InChIKey: XLDIAUNLPWGNHO-NUPNHORYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: Q7YR26
Assay: Inhibition topoisomerase 1 in african green monkey Vero cells assessed as conversion of supercoiled pBR322 DNA to relaxed form
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 754.94, ALogP 3.35, HBA 10, HBD 5, PSA 237.36, QED 0.04
Compound (SMILES): CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12
InChIKey: IGWDEVSBEKYORK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 2 mins by Ellman's reaction
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 270.28, ALogP 3.88, HBA 4, HBD 0, PSA 52.58, QED 0.53
Compound (SMILES): CN1C(=O)[C@@H](c2cc(Cl)c(O)c(Cl)c2)NC(=O)[C@@H]2NC(=O)[C@@H](c3cc(Cl)c(O)c(Cl)c3)NC(=O)[C@H](NC(=O)C(=O)c3cc(Cl)c(O)c(Cl)c3)Cc3c[nH]c4cc(ccc34)-c3cc2cc(c3O)Oc2ccc(cc2)C[C@H]1C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1
InChIKey: JJGZGELTZPACID-OTLJHNKQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of disintegration activity of HIV1 intact integrase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1328.78
Compound (SMILES): CN1C(=O)[C@@H](c2cc(Cl)c(O)c(Cl)c2)NC(=O)[C@@H]2NC(=O)[C@@H](c3cc(Cl)c(O)c(Cl)c3)NC(=O)[C@H](NC(=O)C(=O)c3cc(Cl)c(O)c(Cl)c3)Cc3c[nH]c4c(cccc34)-c3cc2cc(c3O)Oc2ccc(cc2)C[C@H]1C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1
InChIKey: FRRCHJPQSWYJSH-OZICGBTHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1328.78
Compound (SMILES): CN1C(=O)[C@@H](c2cc(Cl)c(O)c(Cl)c2)NC(=O)[C@@H]2NC(=O)[C@@H](c3cc(Cl)c(O)c(Cl)c3)NC(=O)[C@H](NC(=O)C(=O)c3cc(Cl)c(O)c(Cl)c3)CC3C(=O)Nc4cc(ccc43)-c3cc2cc(c3O)Oc2ccc(cc2)C[C@H]1C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1
InChIKey: ZFUGTFLRENMBAG-HYTWXIRXSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus ATCC 29213 FabI in the presence of NADH using crotonyl CoA as substrate by measuring NADH consumption rate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1344.78
Compound (SMILES): CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Cc2cc3ccc(=O)oc3cc2O1
InChIKey: HXCGUCZXPFBNRD-DNLMCPORSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.4, ALogP -0.31, HBA 9, HBD 4, PSA 138.82, QED 0.5
Compound (SMILES): COc1cc([C@@H]2OC[C@H]3[C@@H]2CO[C@H]3c2ccc(O)c(OC)c2)ccc1O
InChIKey: HGXBRUKMWQGOIE-FEBSWUBLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in insect Sf21 cells by EIA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.39, ALogP 3.19, HBA 6, HBD 2, PSA 77.38, QED 0.87
Compound (SMILES): CC(C)=CCC[C@@H](C)c1ccc(C)c(O)c1
InChIKey: FKWGCEDRLNNZOZ-GFCCVEGCSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI F203V mutant
Measurement: IC50 = 57330 nM (pChEMBL 4.239999771118164)
Descriptors: MW 218.34, ALogP 4.55, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@H](C(N)=O)CSSC[C@H](NC(=O)[C@@H](CC(N)=O)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
InChIKey: PRXVBAUMWHTDJW-HEDOAMBMSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08104
Assay: Inhibition of rat Nav1.3 channel expressed in Xenopus oocytes by whole cell voltage clamp technique
Measurement: Kd = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 1884.19
Compound (SMILES): N#Cc1c(O)c2c(-c3ccc(-c4ccccc4O)cc3)csc2[nH]c1=O
InChIKey: CTESJDQKVOEUOY-UHFFFAOYSA-N
Target: AMPK alpha1/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Binding affinity to human recombinant N-terminal AVI-tagged phosphorylated AMPK alpha1beta2gamma1 expressed in Escherichia coli BL21 cells after 1 to 10 mins by biolayer interferometry
Measurement: Kd = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 360.39, ALogP 4.21, HBA 5, HBD 3, PSA 97.11, QED 0.5
Compound (SMILES): CCCCCC(O)/C=C/C=O
InChIKey: JVJFIQYAHPMBBX-FNORWQNLSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: Inhibition of GAPDH (unknown origin) measured after 1 hr
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 156.22, ALogP 1.68, HBA 2, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: RMRJXGBAOAMLHD-CTAPUXPBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor in guinea pig brain membranes using [3H]- U-69,593 as radioligand
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.69
Compound (SMILES): Cc1cc(OCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIKey: SVXLLCKJKRYATC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay
Measurement: Ki = 2.95 nM (pChEMBL 8.529999732971191)
Descriptors: MW 364.38, ALogP 4.24, HBA 3, HBD 3, PSA 86.99, QED 0.67
Compound (SMILES): Cc1cc(OCP2(=O)OCC[C@@H](c3cccc(Cl)c3)O2)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIKey: LGGPZDRLTDGYSQ-GYKKGXIBSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity to TRbeta1
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 514.99, ALogP 8.08, HBA 5, HBD 1, PSA 64.99, QED 0.32
Compound (SMILES): CN(C)C(=N)NCCC[C@H](N)C(=O)O
InChIKey: YDGMGEXADBMOMJ-LURJTMIESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 202.26, ALogP -0.74, HBA 3, HBD 4, PSA 102.44, QED 0.27
Compound (SMILES): OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: WQZGKKKJIJFFOK-QTVWNMPRSA-N
Target: Lectin (SINGLE PROTEIN), Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656/ NCTC 13227 / J2315 / CF5610) (Burkholderia cepacia (strain J2315))
UniProt: B4EH87
Assay: Displacement of N-(fluorescein-5-yl)-N'-(alpha-D-mannopyranosyloxyethyl)-thiocarbamide from Burkholderia cenocepacia J2315 BC2L-A expressed in Escherichia coli BL21 (DE3) cells incubated for 3 to 4 hrs by fluorescence polarization assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 180.16, ALogP -3.22, HBA 6, HBD 5, PSA 110.38, QED 0.29
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
InChIKey: OVRNDRQMDRJTHS-FMDGEEDCSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.21, ALogP -3.08, HBA 6, HBD 5, PSA 119.25, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CN)[C@@H](C)CC)[C@@H](C)CC)C(=O)O
InChIKey: IOYZOIKEFKGZDU-QPUKNUKYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Inhibition of rat NMDA NR2C receptor expressed in xenopus oocytes coexpressing NMDA NR13b assessed as effect on glycine-induced current response at -70 mV by voltage clamp method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 2352.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)CC)C(=O)O
InChIKey: VTQBQWQOPQHYBK-ZFIHJAGYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Inhibition of rat NMDA NR2C receptor expressed in xenopus oocytes coexpressing NMDA NR13b assessed as effect on glycine-induced current response at -70 mV by voltage clamp method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 2463.59
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CCC(=O)O)NC(=O)CN)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: RSPMYQHWMOUHIS-OIGJLTJFSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Inhibition of rat NMDA NR2C receptor expressed in xenopus oocytes coexpressing NMDA NR13b assessed as effect on glycine-induced current response at -70 mV by voltage clamp method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 2189.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: HTBKFGWATIYCSF-QGXIKSNHSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Inhibition of rat NMDA NR2C receptor expressed in xenopus oocytes coexpressing NMDA NR13b assessed as effect on glycine-induced current response at -70 mV by voltage clamp method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 2264.21
Compound (SMILES): Nc1c(O)cccc1C(=O)O
InChIKey: WJXSWCUQABXPFS-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 153.14, ALogP 0.67, HBA 3, HBD 3, PSA 83.55, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1
InChIKey: SJJKUNDBFWUAQB-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 510.21, ALogP 5.26, HBA 3, HBD 2, PSA 75.27, QED 0.49
Compound (SMILES): O=C(NC1CCCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2cccc(Cl)c2Cl)CC1
InChIKey: AQPNOTUHFDEZEY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.89, ALogP 6.79, HBA 2, HBD 1, PSA 35.58, QED 0.48
Compound (SMILES): CC(C)(C)NC(=O)N1CCN(C(c2ccc(Cl)cc2)c2cccc(Cl)c2Cl)CC1
InChIKey: NXPWZFZLLPAIPA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.83, ALogP 5.86, HBA 2, HBD 1, PSA 35.58, QED 0.63
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2Cl)CC1
InChIKey: PKRBTURWWKDDGX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.42, ALogP 5.74, HBA 2, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C(NC1CCCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2Cl)CC1
InChIKey: RGVBFBQWHQZVFW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.45, ALogP 6.13, HBA 2, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2cccc(Cl)c2Cl)CC1
InChIKey: BWRQQTYERKIARX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.87, ALogP 6.4, HBA 2, HBD 1, PSA 35.58, QED 0.55
Compound (SMILES): O=C(NC1CCCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: YTVMPMNEIJFXJB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.89, ALogP 6.79, HBA 2, HBD 1, PSA 35.58, QED 0.48
Compound (SMILES): O=C(NCC1CCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: FOWRQJBPBDHQLM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.89, ALogP 6.64, HBA 2, HBD 1, PSA 35.58, QED 0.51
Compound (SMILES): O=C(NCC1CCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2Cl)CC1
InChIKey: YSHKWODZAMEKHX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.45, ALogP 5.99, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): CC(C)(C)NC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2Cl)CC1
InChIKey: MORHMPJDRCOPKR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 420.38, ALogP 5.21, HBA 2, HBD 1, PSA 35.58, QED 0.74
Compound (SMILES): Cc1ccccc1C(c1ccc(Cl)cc1)N1CCN(C(=O)NC2CCCCC2)CC1
InChIKey: OLLPWANHULOQCI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426, ALogP 5.4, HBA 2, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): Cc1ccccc1C(c1ccc(Cl)cc1)N1CCN(C(=O)NC2CCCCCC2)CC1
InChIKey: AMOQRGVXFGDBST-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.03, ALogP 5.79, HBA 2, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: QOSVXCGYSOHDAF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.87, ALogP 6.4, HBA 2, HBD 1, PSA 35.58, QED 0.55
Compound (SMILES): Cc1ccccc1C(c1ccc(Cl)cc1)N1CCN(C(=O)NCC2CCCCC2)CC1
InChIKey: LTCYWRLZUYNAQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.03, ALogP 5.65, HBA 2, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): Cc1ccccc1C(c1ccc(Cl)cc1)N1CCN(C(=O)NC(C)(C)C)CC1
InChIKey: XMHRIFZRYCUJAT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.97, ALogP 4.86, HBA 2, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)CC1
InChIKey: NHYLIJVMJKZCQG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.97, ALogP 6.11, HBA 2, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): O=C(NC1CCCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)CC1
InChIKey: DOXSRKJXSVOAIG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494, ALogP 6.5, HBA 2, HBD 1, PSA 35.58, QED 0.49
Compound (SMILES): O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: IKIIZLYTISPENI-ZFORQUDYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 (BetaCoV/Wuhan/WIV04/2019) MPro expressed in Escherichia coli using FRET susbtrate measured after 1 hr
Measurement: IC50 = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 446.36, ALogP 0.14, HBA 10, HBD 6, PSA 187.12, QED 0.3
Compound (SMILES): CC1=NCCc2c1[nH]c1cc(O)ccc21.Cl
InChIKey: BSWAWVOHMZNXOS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 200.24, ALogP 2.24, HBA 2, HBD 2, PSA 48.38, QED 0.67
Compound (SMILES): Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12
InChIKey: LBBJNGFCXDOYMQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 198.22, ALogP 2.32, HBA 1, HBD 2, PSA 48.65, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1O
InChIKey: KLAOKWJLUQKWIF-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 2, PSA 98.36, QED 0.75
Compound (SMILES): COc1c(O)cc2c(=O)oc3c(OC)c(O)cc4c(=O)oc1c2c34
InChIKey: KLAGYIBJNXLDTL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 330.25, ALogP 1.92, HBA 8, HBD 2, PSA 119.34, QED 0.42
Compound (SMILES): CC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C
InChIKey: ZRVDANDJSTYELM-FXAWDEMLSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3791 nM (pChEMBL 5.420000076293945)
Descriptors: MW 286.46, ALogP 5.55, HBA 1, HBD 1, PSA 20.23, QED 0.72
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C(C=O)[C@H](C=O)[C@@]12C
InChIKey: ADWFEADZGIHPDE-QGERINELSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: E9PTA2
Assay: Inhibition of TRPM2 in rat INS-1 cells assessed as reduction in ADPR-induced intracellular calcium flux measured after 60 mins by whole cell patch clamp electrophysiology method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 428.61, ALogP 5.54, HBA 4, HBD 0, PSA 60.44, QED 0.44
Compound (SMILES): C=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1C(=O)O
InChIKey: QUVGEKPNSCFQIR-UTOQUPLUSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P22513
Assay: Non-competitive inhibition of Trypanosoma cruzi recombinant glycosomal GAPDH expressed in Escherichia coli assessed as dissociation constant for binary enzyme-inhibitor complex using NAD+ substrate by Lineweaver-Burk plot method
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.48, ALogP 6.05, HBA 2, HBD 2, PSA 57.53, QED 0.34
Compound (SMILES): CCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O
InChIKey: YXHVCZZLWZYHSA-FPLPWBNLSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.51, ALogP 6.5, HBA 2, HBD 2, PSA 57.53, QED 0.3
Compound (SMILES): CCCCCCCCCCCCc1cccc(O)c1C(=O)O
InChIKey: CEUCMBLQZFAWPS-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P22513
Assay: Non-competitive inhibition of Trypanosoma cruzi recombinant glycosomal GAPDH expressed in Escherichia coli assessed as dissociation constant for binary enzyme-inhibitor complex using D-glyceraldehyde-3-phosphate substrate by Lineweaver-Burk plot method
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.45, ALogP 5.55, HBA 2, HBD 2, PSA 57.53, QED 0.5
Compound (SMILES): COc1cc2c(cc1O)C(Cc1ccc(O)cc1)NCC2
InChIKey: LVVKXRQZSRUVPY-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 285.34, ALogP 2.54, HBA 4, HBD 3, PSA 61.72, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(O)cc1)NCC2
InChIKey: NKBBUUNAVOMVER-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.37, ALogP 2.84, HBA 4, HBD 2, PSA 50.72, QED 0.91
Compound (SMILES): CC(C)=CCc1c(O)cc2oc3c(CC=C(C)C)c(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O
InChIKey: WVJYEKGQSBGNRP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 464.56, ALogP 6.29, HBA 6, HBD 4, PSA 111.13, QED 0.19
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(O)cc1)N(C)CC2
InChIKey: ZBKFZIUKXTWQTP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.4, ALogP 3.18, HBA 4, HBD 1, PSA 41.93, QED 0.94
Compound (SMILES): O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21
InChIKey: RAFHNDRXYHOLSH-SFTVRKLSSA-N
Target: Solute carrier organic anion transporter family member 2B1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94956
Assay: Inhibition of human OATP2B1 expressed in Flp-In-CHO cells assessed as inhibition of OATP2B1 mediated DBF uptake using DBF as fluorescent substrate incubated for 2 mins by BCA assay
Measurement: IC50 = 61659.5 nM (pChEMBL 4.210000038146973)
Descriptors: MW 450.4, ALogP -0.31, HBA 11, HBD 7, PSA 186.37, QED 0.3
Compound (SMILES): COc1cc2c(c3oc(-c4ccccc4)cc(=O)c13)C=CC(C)(C)O2
InChIKey: DPAGRPSAFDXQDN-UHFFFAOYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 334.37, ALogP 4.65, HBA 4, HBD 0, PSA 48.67, QED 0.68
Compound (SMILES): CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)CC2=O
InChIKey: LPEPZZAVFJPLNZ-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase pre-incubated for 15 mins before p-nitrophenylbutyrate substrate addition by microplate reader based method
Measurement: IC50 = 76900 nM (pChEMBL 4.110000133514404)
Descriptors: MW 340.38, ALogP 4.02, HBA 5, HBD 3, PSA 86.99, QED 0.73
Compound (SMILES): CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LIIFBMGUDSHTOU-CFYIDONUSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 424.71, ALogP 8.38, HBA 1, HBD 0, PSA 17.07, QED 0.36
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WMX0
Assay: Binding affinity against Muscarinic acetylcholine receptor M1 by displacement of [3H]pirenzepine in bovine striatum
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CC1=CCC[C@H]2[C@](C)(Cc3cc(O)ccc3O)[C@@H](C)CC[C@]12C
InChIKey: JSPUCPNQXKTYRO-LWILDLIXSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: O77760
Assay: Inhibition of African green monkey SOAT1 expressed in CHO cells using [1-14C]oleic acid incubated for 6 hrs by TLC based method
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.47, ALogP 5.44, HBA 2, HBD 2, PSA 40.46, QED 0.56
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O
InChIKey: WEYVVCKOOFYHRW-GOSISDBHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.32, ALogP 2.13, HBA 7, HBD 3, PSA 121.13, QED 0.55
Compound (SMILES): O=C1OC[C@H]2OC(O)[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
InChIKey: IYMHVUYNBVWXKH-ZITZVVOASA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin-catalyzed hydrolysis of S-2238
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 784.54, ALogP 0.67, HBA 22, HBD 13, PSA 377.42, QED 0.07
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3ccccc23)N1C
InChIKey: UVIKYYAHZODERH-KPKJPENVSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 254.29, ALogP 1.56, HBA 2, HBD 2, PSA 60.49, QED 0.76
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3ccccc23)N1C
InChIKey: GXBMTEAMDOVNLO-TVSYJCFYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from human recombinant 5HT1E receptor stably expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 268.32, ALogP 1.9, HBA 2, HBD 1, PSA 51.7, QED 0.8