jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Protoporphyrinogen oxidase, chloroplastic
- Target type: SINGLE PROTEIN
- Target organism: Oryza sativa subsp. japonica

## Reference Molecule A
- Canonical SMILES: C#CCN1C(=O)COc2ccc(N3C(=O)C4=C(CCCC4)C3=O)cc21
- Properties:
- ChEMBL ID: CHEMBL2286887
- Molecule type: Small molecule
- Molecular weight: 336.35
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 66.92
- LogP: 1.79
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.58; units nM; pChEMBL 8.8

## Query Molecule B
- Canonical SMILES: O=C1C2=C(CCCC2)C(=O)N1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2286885
- Molecule type: Small molecule
- Molecular weight: 227.26
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.38
- LogP: 2.43
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ROCK1 assessed as ATP cunsumption
- Target name: Rho-associated protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(-c2ccnc(N)n2)sc2ccc(C(N)c3ccccc3)cc12
- Properties:
- ChEMBL ID: CHEMBL1083352
- Molecule type: Small molecule
- Molecular weight: 346.46
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.82
- LogP: 4.3
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL571948
- Preferred name: Y-39983
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 280.33
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.8
- LogP: 2.83
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Protection against H2O2-induced toxicity in mouse Neuro2a cells assessed as reduction in LDH release at 1 uM preincubated for 30 mins followed by H2O2 challenge and measured after 24 hrs in presence of CB1 receptor antagonist rimonabant
- Assay organism: Mus musculus
- Assay cell type: N2a
- Target name: N2a
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1
- Properties:
- ChEMBL ID: CHEMBL576786
- Molecule type: Small molecule
- Molecular weight: 520.49
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 129.83
- LogP: 4.2
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.39

## 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: O=c1c2ccccc2sn1CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2391916
- Molecule type: Small molecule
- Molecular weight: 255.34
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 22
- LogP: 3.31
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Death-associated protein kinase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL1721885
- Preferred name: SU-014813
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 442.49
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 106.69
- LogP: 1.69
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 560; units nM; pChEMBL 6.25
- type Kd; relation =; value 170; units nM; pChEMBL 6.77
- type Kd; relation =; value 170; units nM; pChEMBL 6.77

## Query Molecule B
- Canonical SMILES: COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL502835
- Preferred name: NINTEDANIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 539.64
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 94.22
- LogP: 3.62
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of biofilm formation in methicillin-resistant Staphylococcus aureus ATCC 19498 assessed as downregulation of hld gene at MIC incubated for 1 hr by qRT-PCR
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4527566
- Molecule type: Unknown
- Molecular weight: 2559.11
- Heavy atoms: 181
- Hydrogen bond donors: 41
- Hydrogen bond acceptors: 37
- TPSA: 1140.8
- LogP: -10.28
- Rotatable bonds: 96
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.01

## 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[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4572541
- Molecule type: Unknown
- Molecular weight: 2406.15
- Heavy atoms: 171
- Hydrogen bond donors: 36
- Hydrogen bond acceptors: 30
- TPSA: 951.88
- LogP: -2.6
- Rotatable bonds: 91
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and globus pallidus
- Assay tissue: Cortex
- Target name: 5-hydroxytryptamine receptor 1B
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCN(CCCCN1CCCCC1)C1COc2cccc(OC)c2C1
- Properties:
- ChEMBL ID: CHEMBL416747
- Molecule type: Small molecule
- Molecular weight: 360.54
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 24.94
- LogP: 3.98
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50000; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: COc1cccc2c1CC(N1CCCC1)CO2
- Properties:
- ChEMBL ID: CHEMBL285010
- Molecule type: Small molecule
- Molecular weight: 233.31
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 21.7
- LogP: 2.09
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate pretreated for 15 mins followed by substrate addition measured after 1 hr
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cc(-c2cccc(O)c2)cc2[nH]ncc12)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL4174177
- Molecule type: Small molecule
- Molecular weight: 330.35
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.9
- LogP: 3.58
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1584.89; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: O=C(Nc1cc(-c2cccc(O)c2)cc2[nH]ncc12)C1CC1
- Properties:
- ChEMBL ID: CHEMBL4176717
- Molecule type: Small molecule
- Molecular weight: 293.33
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.01
- LogP: 3.28
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Trypanosoma cruzi trans-Sialidase
- Assay organism: Trypanosoma cruzi
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)/C=C/c3ccc(O)c(O)c3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL199442
- Molecule type: Small molecule
- Molecular weight: 409.46
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 103.7
- LogP: 4.1
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2500; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL164
- Preferred name: MYRICETIN
- Molecule type: Small molecule
- Molecular weight: 318.24
- Heavy atoms: 23
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 151.59
- LogP: 1.69
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Cyclin-dependent kinase 1-cyclin B of M-phase Marthasterias glacialis oocytes
- Assay organism: Marthasterias glacialis
- Assay cell type: Oocyte
- Target name: Cyclin-dependent kinase 1/cyclin B
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)C(=O)C(c1c(O)[nH]c3ccccc13)=N2
- Properties:
- ChEMBL ID: CHEMBL321192
- Molecule type: Small molecule
- Molecular weight: 292.29
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.68
- LogP: 3.2
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2100; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: COc1ccc2[nH]c(O)c(C3=Nc4ccccc4C3=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL111624
- Molecule type: Small molecule
- Molecular weight: 292.29
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.68
- LogP: 3.2
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against Jurkat cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Jurkat
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](c2nc(C(N)=O)cs2)O[C@@H]1CO
- Properties:
- ChEMBL ID: CHEMBL375197
- Molecule type: Small molecule
- Molecular weight: 301.32
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 134.77
- LogP: -1.46
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 450; units nM; pChEMBL 6.35

## Query Molecule B
- Canonical SMILES: NC(=O)c1csc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
- Properties:
- ChEMBL ID: CHEMBL108358
- Preferred name: TIAZOFURIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 260.27
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 125.9
- LogP: -1.6
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Angiotensin I converting enzyme from pig renal cortex, hippuryl-histidyl-leucine as substrate
- Assay organism: Sus scrofa
- Target name: Angiotensin-converting enzyme
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCC[C@H](N[C@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL100966
- Molecule type: Small molecule
- Molecular weight: 385.46
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 127.25
- LogP: 1.52
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2400; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: CCCCCCCC[C@H](N[C@@H](C)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O)C(=O)OCC
- Properties:
- ChEMBL ID: CHEMBL328811
- Molecule type: Small molecule
- Molecular weight: 489.61
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 116.25
- LogP: 3.56
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Kinesin-like protein KIF11
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2cc(N3CCCC3)ccc2NC(Cc2ccccc2)N1c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL1818774
- Molecule type: Small molecule
- Molecular weight: 399.49
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 55.81
- LogP: 4.63
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.6
- 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; units nM; pChEMBL 7.6

## Query Molecule B
- Canonical SMILES: O=c1c(Cc2ccccc2)c(-c2cccc(O)c2)[nH]c2ccc(N3CCCCC3)cc12
- Properties:
- ChEMBL ID: CHEMBL1818755
- Molecule type: Small molecule
- Molecular weight: 410.52
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 56.33
- LogP: 5.48
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to UBR1 (unknown origin) expressed in HEK293T cells incubated for 3 hrs by pull-down assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: E3 ubiquitin-protein ligase UBR1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](OP(=O)(O)O)[C@@H]1NC(=O)[C@H](Cc2cncn2CCCCCCCCc2ccccc2)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)CCC(=O)NCCCC[C@@H](C(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5558313
- Molecular weight: 2750.27
- Heavy atoms: 193
- Hydrogen bond donors: 57
- Hydrogen bond acceptors: 34
- TPSA: 1391.19
- LogP: -13.49
- Rotatable bonds: 93
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.01

## 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: CC(C)C[C@H](NC(=O)[C@H]1CCCN1C(=O)CCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL5532511
- Molecular weight: 2620.04
- Heavy atoms: 183
- Hydrogen bond donors: 58
- Hydrogen bond acceptors: 35
- TPSA: 1413.49
- LogP: -17.6
- Rotatable bonds: 94
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MOLM-13 cells assessed as cell death measured after 72 hrs by resazurin dye based assay
- Assay organism: Homo sapiens
- Assay cell type: MOLM-13
- Target name: MOLM-13
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1cc2[nH]ncc2c2c3c(c(-c4c[nH]nc4C(F)(F)F)nc12)C1CCC3C1
- Properties:
- ChEMBL ID: CHEMBL4864901
- Molecule type: Unknown
- Molecular weight: 387.34
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.25
- LogP: 5.02
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: Cc1n[nH]c2cc(F)c3nc(-c4c[nH]nc4C(F)(F)F)c4c(c3c12)CCCC4
- Properties:
- ChEMBL ID: CHEMBL4869569
- Molecule type: Unknown
- Molecular weight: 389.36
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.25
- LogP: 4.85
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: I50
- Label type: binary
- Binary semantics: activity
- Target name: Fibrinogen C domain-containing protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
- Properties:
- ChEMBL ID: CHEMBL6067641
- Preferred name: GALACTOSE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 180.16
- Heavy atoms: 12
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 118.22
- LogP: -3.38
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.28

## 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 I50; comment Not Active

## Query Molecule B
- Canonical SMILES: CCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL14021
- Preferred name: PROPIONIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 74.08
- Heavy atoms: 5
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 0.48
- Rotatable bonds: 1
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0