jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of fluorescein labeled estradiol from human recombinant ERbeta expressed in baculovirus infected insect cells by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Estrogen receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc(C2=C(c3ccc(OCCN4CCCC4)cc3)c3ccc(O)cc3OCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL469511
- Molecule type: Small molecule
- Molecular weight: 443.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.16
- LogP: 5.31
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.9; units nM; pChEMBL 8.54

## Query Molecule B
- Canonical SMILES: Oc1ccc(C2=C(c3ccc(OCCN4CCC4)cc3)c3ccccc3OCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL470993
- Molecule type: Small molecule
- Molecular weight: 413.52
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 5.22
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 8.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: LANCE method of PerkinElmer Inc. was used in the assay, and recombinant CDK4/CyclinD3 (Item No.: 04-105) and CDK6/CyclinD3 (Item No.: 04-107) kinases were purchased from Cama Biosciences, Inc. Substrate ULight-MBP (Item No.: TRF0109) and Eu-labeled anti-MBP antibody (Item No.: TRF0201) were purchased from PerkinElmer. HEPES PH7.5 (Item No.: #15630080), DTT (Item No.: # D1532), MgCl2 (Item No.: # AM9530G), EGTA (Item No.: # E1219), and EDTA (Item No.: # AM9260G) were purchased from Life Technology. Firstly, a 1× buffer solution A (50 mM HEPES, PH 7.5, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween 20 and 2 mM DTT) was prepared. A compound to be tested was dissolved in DMSO to 1 mM, serially diluted with DMSO, and then diluted 25-fold with the buffer solution A (final concentration of DMSO: 1%). CDK4/CyclinD3 and CDK6/CyclinD3 were diluted respectively with the buffer solution A. Finally, the buffer solution A was used to prepare the substrate and ATP. 4 μl of CDK4/CyclinD3 (final concentration: 2 nM) or CDK6/CyclinD3 (final concentration: 4 nM), 2 μl of the diluted compound, and 4 μl of a mixture of the substrate (final concentration: 50 nM) and ATP (final concentration: 200 μM) were added to reaction wells, and the resulting mixture was kept at room temperature to react for 1 h. Then, an EDTA solution was added to terminate the reaction, and Eu-labeled anti-MBP antibody was added and the resulting mixture was incubated at room temperature for additional 1 h. EnVision was used to read fluorescent signals (excitation wavelength: 320 nM, emission wavelength: 615 nM and 650 nM).
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)c1cc2cnc(Nc3ccc(C4=CCNCC4)cn3)nc2n1C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL5826084
- Molecular weight: 431.54
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 87.97
- LogP: 3.76
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.37; units nM; pChEMBL 8.62; comment 885595

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL3545110
- Preferred name: RIBOCICLIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 434.55
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 91.21
- LogP: 2.8
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 8.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for binding affinity against Opioid receptor mu 1 of rat forebrain using [3H]DAMGO as the radioligand using competition binding assays.
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCN=C(N(C)C)N(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2369870
- Molecule type: Protein
- Molecular weight: 1746.15
- Heavy atoms: 124
- Hydrogen bond donors: 23
- Hydrogen bond acceptors: 22
- TPSA: 731.13
- LogP: -6.2
- Rotatable bonds: 57
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.32; units nM; pChEMBL 9.49

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2369883
- Molecule type: Protein
- Molecular weight: 1615.96
- Heavy atoms: 115
- Hydrogen bond donors: 23
- Hydrogen bond acceptors: 21
- TPSA: 704.09
- LogP: -7.02
- Rotatable bonds: 46
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 9.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of bovine brain beta-tubulin assembly assessed as increase in formed microtubule concentration at 60 uM at 37 degC by absorption spectrophotometric analysis relative to control
- Assay organism: Bos taurus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(N[C@H]1c2ccccc2OC/C=C/COc2cccc3c2[C@H](OC(=O)c2ccccc2)[C@@H]2C[C@@H](CN2C3)OC(=O)[C@@H]1O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1928858
- Molecule type: Small molecule
- Molecular weight: 660.72
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 123.63
- LogP: 4.94
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: C=CCOc1cccc2c1[C@H](OC(=O)c1ccccc1)[C@@H]1C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3CC=C)CN1C2
- Properties:
- ChEMBL ID: CHEMBL1928861
- Molecule type: Small molecule
- Molecular weight: 672.78
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 114.4
- LogP: 5.91
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
- Assay organism: Rattus norvegicus
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc2[nH]cc(CCCCN3CCN(c4ccc(OC)c(OC)c4)CC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL186409
- Molecule type: Small molecule
- Molecular weight: 423.56
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 49.96
- LogP: 4.34
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: COC(=O)c1ccc2[nH]cc(CCCCN3CCC(c4ccccc4)CC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL186034
- Molecule type: Small molecule
- Molecular weight: 390.53
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.33
- LogP: 5.16
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse J774 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: J774
- Target name: J774
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1c(/C=C1\Sc3ccccc3N1C)cc[n+]2C.[I-]
- Properties:
- ChEMBL ID: CHEMBL4586738
- Molecule type: Unknown
- Molecular weight: 462.36
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 16.35
- LogP: 1.22
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 86; units nM; pChEMBL 7.07

## Query Molecule B
- Canonical SMILES: CN1/C(=C/c2cc[n+](C)c3cccc(-c4ccccc4)c23)Sc2ccccc21.[I-]
- Properties:
- ChEMBL ID: CHEMBL4527090
- Molecule type: Unknown
- Molecular weight: 508.43
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 7.12
- LogP: 2.88
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against Swiss mouse NIH/3T3 cells after 48 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(O)CCn1sc2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL3343844
- Molecule type: Small molecule
- Molecular weight: 223.25
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.3
- LogP: 1.54
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21820; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: CC12CC3CC(C)(C1)CC(NC(=O)CCn1sc4cccc(F)c4c1=O)(C3)C2
- Properties:
- ChEMBL ID: CHEMBL3343838
- Molecule type: Small molecule
- Molecular weight: 402.54
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.1
- LogP: 4.46
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: USP30 Enzymatic Assay (Rhodamine Assay): USP30 inhibition was tested with recombinant human USP30 using the fluorescent substrate Ubiquitin-Rhodamine 110 (UBPBio) in 1536-well format. Compounds in DMSO were dispensed using a Labcyte Echo 550 (50nl/well). 2ul of 4nM USP30 in 25mM HEPES (pH 7.5) 100 mM NaCl 0.01% Triton X-100 1mM DTT was added to each well and incubated for 2hr at room temperature. 6ul of 53nM Ubiquitin-Rhodamine 110 in 25nM HEPES (pH 7.5) 100nM Nacl 0.01% Triton X-100 4mM DTT 0.02% BSA was then added to each well and incubated for an additional 2hr at room temperature. Fluorescence measurements were obtained using an Envision 2102 (Perkin Elmer) with λex=485 nm and λex=535 nm. USP30 with DMSO and buffer alone with DMSO were used for normalization for 100% activity and 0% activity, respectively.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)[C@@H]1CC(=O)N(c3cccc(Br)c3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL5966905
- Molecular weight: 403.28
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.44
- LogP: 2
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 400; units nM; pChEMBL 6.4; comment 1257083

## Query Molecule B
- Canonical SMILES: CC(C)COc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H]2N3C#N)ccc1-c1cccc(CC#N)n1
- Properties:
- ChEMBL ID: CHEMBL5906568
- Molecular weight: 429.52
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 102.04
- LogP: 3.67
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 6.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP450 (Cytochrome P450) 3A4 with fluorogenic substrate BQ
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1c2ncc(CSc3cc(C)nc(C)c3)cc2C(=O)Nc2c(C)cc(F)nc21
- Properties:
- ChEMBL ID: CHEMBL162383
- Molecule type: Small molecule
- Molecular weight: 423.52
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.01
- LogP: 4.95
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CCN1c2ncc(CSc3cc(C)nc(C)c3)cc2C(=O)Nc2c(C)cc(Cl)nc21
- Properties:
- ChEMBL ID: CHEMBL164261
- Molecule type: Small molecule
- Molecular weight: 439.97
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.01
- LogP: 5.47
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human recombinant H1 receptor
- Assay organism: Homo sapiens
- Target name: Histamine H1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2o1
- Properties:
- ChEMBL ID: CHEMBL2031737
- Molecule type: Small molecule
- Molecular weight: 378.43
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 76.59
- LogP: 4.6
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7055; units nM; pChEMBL 5.15

## Query Molecule B
- Canonical SMILES: C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc(F)cc3)ccc2o1
- Properties:
- ChEMBL ID: CHEMBL555146
- Molecule type: Small molecule
- Molecular weight: 351.42
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 33.45
- LogP: 4.83
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in mouse lung at 50 mg/kg, po in 20% HP-beta-CD measured at 8 hrs post dose
- Assay organism: Mus musculus
- Assay tissue: Lung
- Target name: Lung
- Target type: TISSUE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3cccc(F)c3)CC2)cc1F
- Properties:
- ChEMBL ID: CHEMBL3337537
- Molecule type: Small molecule
- Molecular weight: 580.64
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 93.36
- LogP: 5.15
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCN(c2ccc(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)Nc3ccncc3)c(F)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL3337538
- Molecule type: Small molecule
- Molecular weight: 528.59
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 110.43
- LogP: 3.35
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human U937 cells after 72 hrs by FMCA method
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: U-937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(=O)Oc1ccc(/C=C2\CN(C(C)=O)C/C(=C\c3ccc(OC(=O)CCC)c(OC)c3)C2=O)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4588494
- Molecule type: Unknown
- Molecular weight: 549.62
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 108.44
- LogP: 5.01
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 246.45; units nM; pChEMBL 6.61

## Query Molecule B
- Canonical SMILES: CCCC(=O)Oc1ccc(/C=C2\CN(C(=O)c3ccccc3)C/C(=C\c3ccc(OC(=O)CCC)c(OCC)c3)C2=O)cc1OCC
- Properties:
- ChEMBL ID: CHEMBL4565752
- Molecule type: Unknown
- Molecular weight: 639.75
- Heavy atoms: 47
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 108.44
- LogP: 7.09
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Covalent irreversible inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate assessed as reduction in enzyme recovery at 5 fold IC50 preincubated for 60 mins followed by dilution to 1 fold IC50 and substrate addition by fluorescence based assay
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Target name: Replicase polyprotein 1ab
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/C(C)=O)C[C@@H]1CCNC1=O
- Properties:
- ChEMBL ID: CHEMBL5401213
- Molecular weight: 443.54
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.6
- LogP: 2.63
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5436027
- Molecular weight: 483.61
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.6
- LogP: 3.41
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human Hsp72 SBD expressed in Escherichia coli BL21 (DE3) at 100 uM by CD spectroscopy
- Assay organism: Homo sapiens
- Target name: Heat shock-related 70 kDa protein 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](N)CCCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4473449
- Molecule type: Unknown
- Molecular weight: 880.02
- Heavy atoms: 62
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 14
- TPSA: 421.42
- LogP: -5.08
- Rotatable bonds: 30
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](N)CCCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4449629
- Molecule type: Unknown
- Molecular weight: 808.94
- Heavy atoms: 57
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 13
- TPSA: 392.32
- LogP: -4.58
- Rotatable bonds: 28
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 1