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: Antiinflammatory activity in human neutrophils assessed as inhibition of fMLP/CB-induced elastase release after 5 mins by spectrophotometric analysis
- Assay organism: Homo sapiens
- Assay cell type: Neutrophil
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C/C(=C\CCC(C)C)c1ccc(CO)cc1O
- Properties:
- ChEMBL ID: CHEMBL1812022
- Preferred name: ASPERGILLUSENE A
- Molecule type: Small molecule
- Molecular weight: 234.34
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 3.72
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8800; units nM; pChEMBL 5.06

## Query Molecule B
- Canonical SMILES: CC(C)CCC[C@](C)(O)c1ccc(CO)cc1O
- Properties:
- ChEMBL ID: CHEMBL2397439
- Preferred name: (S)-(+)-SYDONOL
- Molecule type: Small molecule
- Molecular weight: 252.35
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 2.92
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.79
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3F)cnc2n1
- Properties:
- ChEMBL ID: CHEMBL18925
- Molecule type: Small molecule
- Molecular weight: 458.41
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 219.33
- LogP: 0.38
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.03; units nM; pChEMBL 10.52

## Query Molecule B
- Canonical SMILES: NC(Cc1ccccc1)C(=O)NCC(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL118294
- Molecule type: Small molecule
- Molecular weight: 416.43
- Heavy atoms: 30
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 167.82
- LogP: -0.21
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to Sambucus nigra A lectin by microarray at 0.5 uM
- Assay organism: Sambucus nigra
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@@H](OCCNC(=O)CCC(=O)NCCCC[C@H](NC(=O)CCC(=O)NCCO[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)[C@H](COCc2ccc(C(=O)c3ccccc3)cc2)NC(=O)CCC(=O)NCCO[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)C(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCN2CCC(C)(C)/C2=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL376075
- Molecule type: Small molecule
- Molecular weight: 2891.22
- Heavy atoms: 203
- Hydrogen bond donors: 33
- Hydrogen bond acceptors: 53
- TPSA: 990.1
- LogP: -10.34
- Rotatable bonds: 91
- Ring count: 11
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.71
- QED: 0.01

## 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: CC(=O)N[C@H]1[C@H](OCCNC(=O)CCC(=O)NCCCC[C@H](NC(=O)CCC(=O)NCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)[C@H](COCc2ccc(C(=O)c3ccccc3)cc2)NC(=O)CCC(=O)NCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)C(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCN2CCC(C)(C)/C2=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL414135
- Molecule type: Small molecule
- Molecular weight: 2404.8
- Heavy atoms: 170
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 38
- TPSA: 752.65
- LogP: -3.81
- Rotatable bonds: 82
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.66
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
- Assay organism: Homo sapiens
- Assay cell type: V79MZ
- Target name: Cytochrome P450 11B2, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: [O-][S+](c1ccc(C(F)(F)F)cc1)c1c(O)c(-c2cccnc2)cc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3354861
- Molecule type: Small molecule
- Molecular weight: 413.42
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 56.18
- LogP: 5.79
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.43

## 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-][S+](c1cc(Cl)cc(Cl)c1)c1c(O)c(-c2cccnc2)cc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3354868
- Molecule type: Small molecule
- Molecular weight: 414.31
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 56.18
- LogP: 6.08
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Phospholipase D2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL511475
- Molecule type: Small molecule
- Molecular weight: 428.54
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 64.68
- LogP: 3
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.66

## 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
- type Inhibition; units %; comment Active
- type Inhibition; units %; comment Active
- 3 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL492572
- Molecule type: Small molecule
- Molecular weight: 462.98
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.13
- LogP: 4.59
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CXCR4 expressed in human CAL1 cells assessed as reduction in SDF1alpha-induced intracellular calcium ion concentration preincubated for 45 mins followed by SDF1alpha addition
- Assay organism: Homo sapiens
- Target name: C-X-C chemokine receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1nc2cc(Cl)cc(C)c2o1
- Properties:
- ChEMBL ID: CHEMBL4586253
- Molecule type: Unknown
- Molecular weight: 472.98
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.73
- LogP: 6.44
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3900; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: CCCCN(c1nc2ccccc2o1)C(C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL4463797
- Molecule type: Unknown
- Molecular weight: 438.54
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.73
- LogP: 6.04
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cAMP hydrolysis by inhibiting phosphodiesterases (PDE4), isolated from tumor tissue of human large cell lung tumor xenograft LXFL-529, grown in nude mice.
- Target name: Phosphodiesterase 4
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1nc2nc(N3CCNCC3)nc(N(C)C)c2nc1Cl
- Properties:
- ChEMBL ID: CHEMBL141819
- Molecule type: Small molecule
- Molecular weight: 336.83
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 73.31
- LogP: 0.61
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: c1ccc(CNc2cnc3c(N4CCCC4)nc(N4CCNCC4)nc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL141380
- Molecule type: Small molecule
- Molecular weight: 390.5
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 82.1
- LogP: 2.04
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 6.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of class 1 HDAC in human HCT116 cells assessed as upregulation of acetylated histone H3 levels at 2.5 uM after 6 hrs by Western blot method
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1c(CN(C)C)c2ccccc2n1S(=O)(=O)c1ccc(/C=C/C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL4104052
- Molecule type: Small molecule
- Molecular weight: 413.5
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 91.64
- LogP: 2.77
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.37

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)c1cn(Cc2ccc(/C=C/C(=O)NO)cc2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4086671
- Molecule type: Small molecule
- Molecular weight: 363.42
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.57
- LogP: 2.91
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: U-251
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCOCCOCCOCCOCCCCCCCCCCCCNC(=O)c1ccsc1
- Properties:
- ChEMBL ID: CHEMBL5427024
- Molecular weight: 583.92
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 66.02
- LogP: 8.59
- Rotatable bonds: 32
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 43; units nM; pChEMBL 7.37

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCC[C@@H](O)[C@@H]1CC[C@@H]([C@H](O)CCCCCCCCCCNC(=O)c2ccsc2)O1
- Properties:
- ChEMBL ID: CHEMBL5398350
- Molecular weight: 565.91
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 78.79
- LogP: 8.57
- Rotatable bonds: 25
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of class 1 HDAC in human MCF7 cells assessed as increase in histone H4 acetylation at 10 uM measured after 8 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Class 1 histone deacetylase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCSC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc2ccccc12)NO
- Properties:
- ChEMBL ID: CHEMBL5088034
- Molecule type: Unknown
- Molecular weight: 481.57
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 116.76
- LogP: 4.09
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.19

## 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: O=C(CCCSC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL5093258
- Molecule type: Unknown
- Molecular weight: 431.51
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 116.76
- LogP: 2.94
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was tested for beta-adrenergic activity against Beta-1 adrenergic receptor from guinea pig right atria
- Assay organism: Cavia porcellus
- Target name: Beta-1 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NCC(O)COc1cc(Cl)c(NC2=NCCN2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL111694
- Molecule type: Small molecule
- Molecular weight: 375.3
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 77.91
- LogP: 2.49
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.61

## 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 Kd; relation =; value 50118.72; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: C/C(=N\OCC(O)CNC(C)(C)C)c1cc(Cl)c(OC(C)C2=NCCN2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL111090
- Molecule type: Small molecule
- Molecular weight: 445.39
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 87.47
- LogP: 3.25
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.83
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: binary
- Binary semantics: binding
- Target name: Zinc finger and BTB domain-containing protein 17
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL4755229
- Molecule type: Unknown
- Molecular weight: 558.04
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 130.92
- LogP: 2.16
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.43

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

## Reference Molecule A Other ChEMBL Evidence
- type Kd; text No binding; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@@H]1C[C@H](C)CN(c2ncc(Cl)c(Nc3ccc4c(c3)cc(OC(C)(C)C(=O)O)c(=O)n4C)n2)C1
- Properties:
- ChEMBL ID: CHEMBL5303444
- Molecular weight: 500
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 109.58
- LogP: 4.45
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TIE-2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Angiopoietin-1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL2105717
- Preferred name: CABOZANTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 501.51
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 98.78
- LogP: 5.54
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14.3; units nM; pChEMBL 7.84

## Query Molecule B
- Canonical SMILES: O=C(Nc1cc(Oc2cc(F)c(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)ccn1)C1CC1
- Properties:
- ChEMBL ID: CHEMBL3545365
- Preferred name: ALTIRATINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 510.47
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109.42
- LogP: 5
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]NMS from human recombinant muscarinic receptor M3 expressed in CHO-K9 cell membranes measured after 3 hrs by radioligand competition binding assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K9
- Target name: Muscarinic acetylcholine receptor M3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc2c(-c3ccc(C(=O)NCCNC(=O)CCc4cn(CCCCC5CCN(CC(=O)N6c7ccccc7NC(=O)c7ccccc76)CC5)cn4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4789147
- Molecule type: Unknown
- Molecular weight: 1212.22
- Heavy atoms: 87
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 262.79
- LogP: 7.42
- Rotatable bonds: 17
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 128.82; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL4650998
- Molecule type: Unknown
- Molecular weight: 781.08
- Heavy atoms: 58
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 66.25
- LogP: 7.81
- Rotatable bonds: 14
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 1
- Fraction Csp3: 0.41
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 6.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum Dd2 harbouring Pf-crt, Pf-mdrl,Pf-dhfr, Pf-dhps mutated loci assessed as inhibition of parasite growth incubated for 48 hrs by [3H]hypoxanthine incorporation assay based liquid scintillation counting method
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCc1cccc(CNC(=O)c2nc3cccc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL4874145
- Molecule type: Unknown
- Molecular weight: 471.51
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 121.38
- LogP: 3.83
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33; units nM; pChEMBL 7.48

## Query Molecule B
- Canonical SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL76
- Preferred name: CHLOROQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.88
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 8