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: Antiproliferative activity against mouse BaF3 cells expressing FLT3-ITD-F691L
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: BaF3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
- Properties:
- ChEMBL ID: CHEMBL3813873
- Preferred name: PEXIDARTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 417.82
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.49
- LogP: 5.23
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 97; units nM; pChEMBL 7.01

## Query Molecule B
- Canonical SMILES: COc1cc2c(Oc3ccc(NC(=O)Nc4cccc(C)c4)cc3F)ccnc2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL5170277
- Molecular weight: 560.63
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 94.18
- LogP: 6.23
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 8.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at CCR4 in human MDA-MB-231 cells assessed as inhibition of CCL12-mediated chemotaxis at 100 nM after 22 hrs by transwell assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: C-C chemokine receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1
- Properties:
- ChEMBL ID: CHEMBL18442
- Preferred name: PLERIXAFOR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 502.8
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 78.66
- LogP: 0.42
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.35

## 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: Cc1nc(CN(C)[C@H]2CCCc3cccnc32)cc(N2CCN(C)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL4751485
- Molecule type: Unknown
- Molecular weight: 366.51
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 48.39
- LogP: 2.44
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Vaccinia virus Elstree infected in Vero 76 cells after 3 days by crystal violet staining based plaque reduction assay
- Assay organism: Vaccinia virus
- Assay cell type: Vero 76
- Target name: Vaccinia virus
- Target type: ORGANISM
- Target organism: Vaccinia virus

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nc3cc4cccnc4c(Cl)c3[nH]2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL3810277
- Molecule type: Small molecule
- Molecular weight: 339.78
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.03
- LogP: 4.45
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 13000; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2COCCO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL184
- Preferred name: ACYCLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 225.21
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.05
- LogP: -1.33
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 reverse transcriptase Y1811 mutant
- Assay organism: Human immunodeficiency virus 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=c1cc(Cc2c(F)cccc2F)nc(N2CCSCC2)[nH]1
- Properties:
- ChEMBL ID: CHEMBL240770
- Molecule type: Small molecule
- Molecular weight: 323.37
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.99
- LogP: 2.19
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.94

## 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 Ki; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: CCc1c(C(C)c2c(F)cccc2F)nc(N(C)C)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL238907
- Molecule type: Small molecule
- Molecular weight: 307.34
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.99
- LogP: 2.83
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: In vitro inhibition of invasion of NIH 3T3 cells across the reconstituted basement membrane by the compound at 50 uM concentration in Boyden chamber chemoinvasion assay; Inactive
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: NIH3T3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCN(CC)C(=O)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL97057
- Preferred name: (DIETHYLAMINO)CARBONYLPHOSPHONIC ACID
- Molecule type: Small molecule
- Molecular weight: 181.13
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 77.84
- LogP: 0.63
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.63

## 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: O=C(N1CCCCC1)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL95068
- Molecule type: Small molecule
- Molecular weight: 193.14
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 77.84
- LogP: 0.77
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for inhibitory activity against murine cell line L12110, a strain resistant to doxorubicin using MTT assay.
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(C)CCN1C(=O)c2cccc3cc4c(c(c23)C1=O)CCCC4
- Properties:
- ChEMBL ID: CHEMBL105650
- Molecule type: Small molecule
- Molecular weight: 322.41
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.62
- LogP: 2.88
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: CN(C)CCN1C(=O)c2cc(N)cc3cc4c(c(c23)C1=O)CCCC4
- Properties:
- ChEMBL ID: CHEMBL321071
- Molecule type: Small molecule
- Molecular weight: 337.42
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.64
- LogP: 2.46
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 7.58
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % residual kinase activity
- Label type: binary
- Binary semantics: activity
- Target name: Tyrosine-protein kinase Lck
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccccc1C(=O)Nc1n[nH]c2c(C)c(F)c(C3C(C#N)=C(C)N(C)C(C)=C3C#N)cc12
- Properties:
- ChEMBL ID: CHEMBL4580220
- Preferred name: BAY-3827
- Molecule type: Unknown
- Molecular weight: 468.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 108.6
- LogP: 5.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.53

## 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 % residual kinase activity; relation =; value 93; units %; comment Not Active
- type % residual kinase activity; relation =; value 108; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4445670
- Preferred name: BAY-885
- Molecule type: Unknown
- Molecular weight: 515.54
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 100.71
- LogP: 3.28
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of protein phosphatase-1 (unknown origin) using phosphopeptide (Lys-Arg-pThr-Ile-Arg) substrate incubated for 60 mins by colorimetric analysis based serine/threonine assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1[C@@H]2[C@H](C(=O)N1c1ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)cc1)[C@@H]1CC[C@H]2O1
- Properties:
- ChEMBL ID: CHEMBL3358355
- Molecule type: Small molecule
- Molecular weight: 485.54
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 87.23
- LogP: 2
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2300; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)C1C(C(=O)O)[C@H]2CC[C@@H]1O2
- Properties:
- ChEMBL ID: CHEMBL3358348
- Molecule type: Small molecule
- Molecular weight: 503.55
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 116.25
- LogP: 2.15
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi amastigotes infected in BESM cells measured after 88 hrs postinfection by HTS assay
- Assay organism: Trypanosoma cruzi
- Assay cell type: BESM
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL275040
- Preferred name: KAINIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 213.23
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 86.63
- LogP: 0.33
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.O.O.O
- Properties:
- ChEMBL ID: CHEMBL3545252
- Preferred name: DOCETAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 861.94
- Heavy atoms: 61
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 318.95
- LogP: 0.79
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of DNA damage in human BT-549 cells assessed as increase in polyubiquitination at 0.12 uM incubated for 48 hrs by fluorescence confocal microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: BT-549
- Target name: BT-549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
- Properties:
- ChEMBL ID: CHEMBL5575779
- Molecular weight: 658.62
- Heavy atoms: 48
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 122.41
- LogP: 5.6
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- 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: CSCC[C@H](NC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
- Properties:
- ChEMBL ID: CHEMBL5574533
- Molecular weight: 676.66
- Heavy atoms: 48
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 122.41
- LogP: 5.3
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Down regulation of MMP2 gene expression in human K562 cells at 1.5 uM after 24 hrs by qRT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCc1ccco1)c1ccc(/C=C/C(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4247812
- Molecule type: Small molecule
- Molecular weight: 461.47
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 93.45
- LogP: 4.88
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.29

## 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: O=C(NCc1cccs1)c1ccc(/C=C/C(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4249018
- Molecule type: Small molecule
- Molecular weight: 477.54
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.31
- LogP: 5.35
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
- Assay organism: Rattus norvegicus
- Target name: Neuronal acetylcholine receptor subunit alpha-7
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cncc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1
- Properties:
- ChEMBL ID: CHEMBL4083246
- Molecule type: Small molecule
- Molecular weight: 273.34
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 62.64
- LogP: 1.05
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.83

## 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 EC50; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: CC(C)c1ccnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1
- Properties:
- ChEMBL ID: CHEMBL4095046
- Molecule type: Small molecule
- Molecular weight: 301.39
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 62.64
- LogP: 1.86
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 7.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SNU-398 cells assessed as cell growth inhibition incubated for 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: SNU-398
- Target name: SNU-398
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1568
- Preferred name: FLUDARABINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 285.24
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 139.54
- LogP: -1.84
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: FC(F)(F)c1ccc(-c2nc3c(N4CCN(c5ccc(C(F)(F)F)cc5)CC4)ncnc3n2C2CCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5590468
- Molecular weight: 560.55
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 50.08
- LogP: 6.97
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to mGluR5
- Target name: Metabotropic glutamate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccccn1)c1cccc2oc(=O)[nH]c12
- Properties:
- ChEMBL ID: CHEMBL439571
- Molecule type: Small molecule
- Molecular weight: 255.23
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.99
- LogP: 1.77
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 251; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccc(Cl)c1)c1cccc2[nH]c(=O)[nH]c12
- Properties:
- ChEMBL ID: CHEMBL239599
- Molecule type: Small molecule
- Molecular weight: 287.71
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 77.75
- LogP: 2.76
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiobesity activity in HFD-induced hyperlipidemic Charles Foster rat assessed as decrease in food efficacy ratio at 100 mg/kg, po administered for 4 weeks
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)CCCOc1ccc(C(c2cn(C)c3ccccc23)c2cn(C)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL2029455
- Molecule type: Small molecule
- Molecular weight: 480.61
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 45.39
- LogP: 6.57
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.18

## 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: CCOC(=O)C(C)Oc1ccc(C(c2cn(CC)c3ccccc23)c2cn(CC)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL2029449
- Molecule type: Small molecule
- Molecular weight: 494.64
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 45.39
- LogP: 7.15
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1