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: Toxicity against human SF268 cells assessed as growth inhibition by broth microdilution method
- Assay organism: Homo sapiens
- Assay cell type: SF-268
- Target name: SF-268
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=P(O)(O)C(CNc1ccc(-c2ccccc2)cc1)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL382291
- Molecule type: Small molecule
- Molecular weight: 357.24
- Heavy atoms: 23
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 127.09
- LogP: 2.45
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 95000; units nM; pChEMBL 4.02

## Query Molecule B
- Canonical SMILES: O=P(O)(O)C(O)(Cc1cccc(-c2ccc(Cl)cc2)c1)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL194213
- Molecule type: Small molecule
- Molecular weight: 392.67
- Heavy atoms: 24
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 135.29
- LogP: 2.55
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 4.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antibiofilm activity against Streptococcus mutans assessed as inhibition of biofilm formation
- Assay organism: Streptococcus mutans
- Target name: Streptococcus mutans
- Target type: ORGANISM
- Target organism: Streptococcus mutans

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCc1c[nH]c(N)n1.Cl
- Properties:
- ChEMBL ID: CHEMBL4593570
- Molecule type: Unknown
- Molecular weight: 329.96
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 54.7
- LogP: 6.05
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 940; units nM; pChEMBL 6.03

## Query Molecule B
- Canonical SMILES: Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1
- Properties:
- ChEMBL ID: CHEMBL69863
- Preferred name: PICEATANNOL
- Molecule type: Small molecule
- Molecular weight: 244.25
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 80.92
- LogP: 2.68
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inverse agonist activity at human KOR expressed in human HTLA cells assessed as beta arrestin-2 recruitment at 10 uM by ONE-Glo luciferase assay relative to 1-(5-(2-Chlorophenyl)-7,8-dimethoxy-3-(3-methoxybenzyl)-3H-pyrazolo(3,4-c)isoquinolin-1-yl)-N-(3-methoxybenzyl)-methanamine
- Assay organism: Homo sapiens
- Assay cell type: HTLA
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(CNCc2n[nH]c3nc(-c4ccccc4Cl)c4cc(OC)c(OC)cc4c23)c1
- Properties:
- ChEMBL ID: CHEMBL5399991
- Molecular weight: 488.98
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 81.29
- LogP: 5.75
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cccc(Cn2nc(CNc3ccc4ccccc4c3)c3c4cc(OC)c(OC)cc4c(-c4ccccc4Cl)nc32)c1
- Properties:
- ChEMBL ID: CHEMBL5419844
- Molecular weight: 615.13
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 70.43
- LogP: 8.74
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human Gal4-DBD fused RXRgamma LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Target name: Retinoic acid receptor RXR-gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(COc2ccccc2OC(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL4513660
- Molecule type: Unknown
- Molecular weight: 312.24
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.76
- LogP: 3.86
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4200; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(COc2ccccc2-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4455253
- Molecule type: Unknown
- Molecular weight: 304.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 4.63
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: T-cell surface antigen CD2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CCc2cccc3c2oc2c(cccc23)CCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC1=O
- Properties:
- ChEMBL ID: CHEMBL2153728
- Molecule type: Small molecule
- Molecular weight: 1015.09
- Heavy atoms: 73
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 13
- TPSA: 374.99
- LogP: 0.65
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25.7; units nM; pChEMBL 7.59

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC1=O
- Properties:
- ChEMBL ID: CHEMBL2153727
- Molecule type: Protein
- Molecular weight: 1144.25
- Heavy atoms: 81
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 16
- TPSA: 451.8
- LogP: -3.55
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 8.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against azole-resistant Candida albicans 0304103 infected in ICR mouse assessed as inhibition of filamentation at 20 mg/kg, ip qd for 5 days and measured on day 6 by periodic acid schiff staining-based histological analysis
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CN(Cc1ccc(-n2cnn(CCCCc3ccc(C(=O)NO)cc3)c2=O)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL4546176
- Molecule type: Unknown
- Molecular weight: 632.67
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 143.33
- LogP: 3.07
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.1

## 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: CN(Cc1ccc(OCCCOc2ccc(CC(=O)NO)cc2)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL4562449
- Molecule type: Unknown
- Molecular weight: 581.62
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 121.97
- LogP: 3.47
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: 2,4-dienoyl-CoA reductase [(3E)-enoyl-CoA-producing], mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 10454.73; units nM; pChEMBL 4.98

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human NR2B expressed in HEK293 cells co-expressing NRI assessed as inhibition of glutamate/glycine-induced Ca2+ flux measured after 90 secs
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Glutamate receptor ionotropic, NMDA 2B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: FC(F)c1cc(-c2cnn(Cc3cc[nH]n3)c2)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL3975087
- Molecule type: Small molecule
- Molecular weight: 308.72
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.5
- LogP: 3.91
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 890; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: FC(F)Oc1cc(-c2cnn(Cc3cc[nH]n3)c2)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL3897632
- Molecule type: Small molecule
- Molecular weight: 324.72
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.73
- LogP: 3.58
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: SK-N-MC
- Target name: Histamine H3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Br.Br.Cc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1
- Properties:
- ChEMBL ID: CHEMBL1202329
- Molecule type: Small molecule
- Molecular weight: 450.24
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 64.56
- LogP: 4.26
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6.31; units nM; pChEMBL 8.2

## Query Molecule B
- Canonical SMILES: Br.Br.N=C(NCCc1ccc(Cl)cc1)SCCCc1c[nH]cn1
- Properties:
- ChEMBL ID: CHEMBL1202322
- Molecule type: Small molecule
- Molecular weight: 484.69
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 64.56
- LogP: 4.65
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 8
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Beta-lactamase VIM-1
- Target type: SINGLE PROTEIN
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL858
- Preferred name: EDETIC ACID
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 292.24
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 155.68
- LogP: -2.07
- Rotatable bonds: 11
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9300; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: c1cnc2c(c1)ccc1cccnc12
- Properties:
- ChEMBL ID: CHEMBL415879
- Preferred name: PHENANTHROLINE
- Molecule type: Small molecule
- Molecular weight: 180.21
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 25.78
- LogP: 2.78
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0

Answer: 4.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cathepsin E
- Target name: Cathepsin E
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCN(Cc3ccccc3)C2=O)c1
- Properties:
- ChEMBL ID: CHEMBL507651
- Molecule type: Small molecule
- Molecular weight: 606.71
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 101.98
- LogP: 4.2
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)c1
- Properties:
- ChEMBL ID: CHEMBL509210
- Molecule type: Small molecule
- Molecular weight: 620.74
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 101.98
- LogP: 4.24
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for its ability to block isoproterenol-induced increases in heart rate(HR) in anesthetized dogs.
- Assay organism: Canis lupus familiaris
- Assay tissue: Heart
- Target name: Canis familiaris
- Target type: ORGANISM
- Target organism: Canis lupus familiaris

## Reference Molecule A
- Canonical SMILES: CC(C)NCC(O)COc1cccc2cccc(O)c12
- Properties:
- ChEMBL ID: CHEMBL107345
- Molecule type: Small molecule
- Molecular weight: 275.35
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 61.72
- LogP: 2.28
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 229.09; units nM; pChEMBL 6.64

## Query Molecule B
- Canonical SMILES: CC(C)NCC(O)COc1c(O)ccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL316990
- Molecule type: Small molecule
- Molecular weight: 275.35
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 61.72
- LogP: 2.28
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity in CD-1 female mouse skin Papilloma assay
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(/C=C/C=C(\C)COc1cc(C)cc(C)c1C)=C\C(=O)O
- Properties:
- ChEMBL ID: CHEMBL56986
- Molecule type: Small molecule
- Molecular weight: 300.4
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 4.52
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 27; units nM; pChEMBL 7.57

## Query Molecule B
- Canonical SMILES: CC(/C=C/C=C(\C)COc1c(C)cc(C)cc1C)=C\C(=O)O
- Properties:
- ChEMBL ID: CHEMBL57203
- Molecule type: Small molecule
- Molecular weight: 300.4
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 4.52
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal GST-fused human full length recombinant MNK1 (1 to 424 residues) expressed in baculovirus-infected Sf21 cells using TATKSGSTTKNR as substrate preincubated with enzyme and substrate for 10 mins followed by ATP addition and measured after 40 mins by ADP-glo luminescence assay
- Assay organism: Homo sapiens
- Assay cell type: Sf21
- Target name: MAP kinase-interacting serine/threonine-protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc6cnccc6c5)cnc4cn3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4857509
- Molecule type: Unknown
- Molecular weight: 448.53
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.41
- LogP: 4.17
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32.1; units nM; pChEMBL 7.49

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(-c2ccc3ncc(-c4ccc5cnccc5c4)n3c2)cc1)N1CCC(N2CCCCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL4858035
- Molecule type: Unknown
- Molecular weight: 515.66
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.74
- LogP: 6.31
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 8.62
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: G55T2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)N(CCC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4539004
- Molecule type: Unknown
- Molecular weight: 445.52
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 98.74
- LogP: 3.46
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 690; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 6.11