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: Inhibition of AChE (unknown origin)
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCN1CCN(Cc2ccccc2)CC1)Nc1ccc2nc3n(c(=O)c2c1)CCC3
- Properties:
- ChEMBL ID: CHEMBL5574923
- Molecular weight: 459.59
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 70.47
- LogP: 3.27
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.29; units nM; pChEMBL 8.48

## Query Molecule B
- Canonical SMILES: COc1ccc2[nH]c(C(=O)Nc3ccc4nc5n(c(=O)c4c3)CCC5)cc2c1
- Properties:
- ChEMBL ID: CHEMBL4861956
- Molecule type: Unknown
- Molecular weight: 374.4
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 89.01
- LogP: 3.08
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against Opioid receptor kappa 1 of guinea pig brain membranes using 1 nM of (-)-[3H]ethylketazocine as radioligand
- Assay organism: Cavia porcellus
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)N/N=C1/CC[C@@]2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5)C(=O)O.Cl
- Properties:
- ChEMBL ID: CHEMBL1202433
- Molecule type: Small molecule
- Molecular weight: 696.25
- Heavy atoms: 49
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 172.82
- LogP: 3.26
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.8; units nM; pChEMBL 8.55

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)N/N=C1/CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)C(=O)OC.Cl
- Properties:
- ChEMBL ID: CHEMBL3144356
- Molecule type: Small molecule
- Molecular weight: 1135.81
- Heavy atoms: 80
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 14
- TPSA: 377.92
- LogP: 0.96
- Rotatable bonds: 27
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 8.66
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Leucyl-cystinyl aminopeptidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCC[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)Cc2ccc(O)cc2)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3416578
- Molecule type: Small molecule
- Molecular weight: 443.5
- Heavy atoms: 32
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 193.79
- LogP: 0.79
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4800; units nM; pChEMBL 5.32

## Query Molecule B
- Canonical SMILES: Cc1cnc(C[C@](O)(C(=O)O)[C@@H](N)CC(C)C)cc1C1CCC2(CC1)CC2
- Properties:
- ChEMBL ID: CHEMBL5884591
- Molecular weight: 374.53
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 96.44
- LogP: 3.56
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HIV
- Assay organism: Human immunodeficiency virus
- Target name: Human immunodeficiency virus
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus

## Reference Molecule A
- Canonical SMILES: Cc1nc(N(C)Cc2ccccc2)nc(N2CCCC2)c1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL214676
- Molecule type: Small molecule
- Molecular weight: 327.39
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 75.4
- LogP: 2.93
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.62

## 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: Cc1nccn1-c1nc(N(C)Cc2ccccc2)nc(Cl)c1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL214586
- Molecule type: Small molecule
- Molecular weight: 358.79
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 89.98
- LogP: 3.17
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells assessed as reduction in cell viability after 72 hrs by WST-8 assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]cc(F)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL185
- Preferred name: FLUOROURACIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 130.08
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.72
- LogP: -0.8
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2800; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2CC[C@@H](CO)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL3823729
- Molecule type: Small molecule
- Molecular weight: 348.4
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 1.14
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]U69593 from rat kappa opioid receptor expressed in HEK293 cells by liquid scintillation counting
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL13470
- Preferred name: SNC-80
- Molecule type: Small molecule
- Molecular weight: 449.64
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.02
- LogP: 4.85
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3601; units nM; pChEMBL 5.44

## Query Molecule B
- Canonical SMILES: CN(C)Cc1nc(-c2cccc(O)c2)n(-c2cccc(C(C)(C)C)c2)n1
- Properties:
- ChEMBL ID: CHEMBL605510
- Molecule type: Small molecule
- Molecular weight: 350.47
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.18
- LogP: 4
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human 20S proteasome Y using Ac-nLPnLD-AMC as fluorogenic substrate measured every minute for 1 hr by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@]1(C(O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)c2cccc(=O)[nH]2)CO1
- Properties:
- ChEMBL ID: CHEMBL4845896
- Molecule type: Unknown
- Molecular weight: 415.45
- Heavy atoms: 30
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 144.05
- LogP: -0.66
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4763; units nM; pChEMBL 5.32

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1cnccn1)C(=O)[C@@]1(C)CO1
- Properties:
- ChEMBL ID: CHEMBL4649310
- Molecule type: Unknown
- Molecular weight: 578.67
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 162.99
- LogP: 0.81
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of His6-tagged human CREBBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
- Assay organism: Homo sapiens
- Target name: CREB-binding protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1noc(C)c1-c1ccc2c(c1)OC(c1ccccc1F)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4161994
- Molecule type: Small molecule
- Molecular weight: 338.34
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.36
- LogP: 4.17
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2470; units nM; pChEMBL 5.61

## Query Molecule B
- Canonical SMILES: Cc1noc(C)c1-c1ccc2c(c1)O[C@H](CC1CC1)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4175060
- Molecule type: Small molecule
- Molecular weight: 298.34
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.36
- LogP: 3.46
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human immunodeficiency virus 1 infected in human 293T cells assessed as inhibition of viral replication after 48 hrs by luminescence analysis
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: 293T
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CCN(CC)CC.O=C(O)c1[nH]c2ccc(Cl)cc2c1C1(c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL2063261
- Molecule type: Small molecule
- Molecular weight: 412.96
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 56.33
- LogP: 5.95
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28500; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: OCc1[nH]c2ccc(Cl)cc2c1C1(c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL2063268
- Molecule type: Small molecule
- Molecular weight: 297.79
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 36.02
- LogP: 4.39
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against DENV1 MY97-10245 infected in human A549 cells assessed as decrease in envelope protein production after 48 hrs by immunodetection method
- Assay organism: dengue virus type 1
- Assay cell type: A549
- Target name: dengue virus type 1
- Target type: ORGANISM
- Target organism: dengue virus type 1

## Reference Molecule A
- Canonical SMILES: CSc1cccc(N2C(=O)c3cc4ccc(C(F)(F)F)cc4n3CC2(C)C(=O)NC2CCCC2)c1
- Properties:
- ChEMBL ID: CHEMBL4074990
- Molecule type: Small molecule
- Molecular weight: 501.57
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.34
- LogP: 5.86
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 80; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: CSc1cccc(N(C(=O)c2cc3ccc(C(F)(F)F)cc3[nH]2)[C@@H](C)C(=O)NC2CCCC2)c1
- Properties:
- ChEMBL ID: CHEMBL4099416
- Molecule type: Small molecule
- Molecular weight: 489.56
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 65.2
- LogP: 6
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli KCTC 1682 assessed as growth inhibition at 50 ug/ml preincubated with trypsin for 1 hr followed by 18 to 20 hrs incubation in bacterial culture by broth microdilution method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@@H](N)Cc1c[n+](CCCC2CCCCC2)cn1CCCC1CCCCC1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2407178
- Molecule type: Small molecule
- Molecular weight: 559.82
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 4
- TPSA: 168.92
- LogP: 2.6
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 1
- Fraction Csp3: 0.8
- QED: 0.07

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[n+](CCCC2CCCCC2)cn1CCCC1CCCCC1)NC(=O)[C@@H](N)CCCNC(=N)N)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2407176
- Molecule type: Small molecule
- Molecular weight: 716.01
- Heavy atoms: 51
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 6
- TPSA: 259.92
- LogP: 1.35
- Rotatable bonds: 23
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 1
- Fraction Csp3: 0.78
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human BGC-823 cells assessed as inhibition of cell growth incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: BGC-823
- Target name: BGC-823
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCc1ccc(NC(=O)c2ccc(F)cc2N2CCCC2)cc1)OCc1cccnc1
- Properties:
- ChEMBL ID: CHEMBL5189245
- Molecular weight: 448.5
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.56
- LogP: 4.5
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 74520; units nM; pChEMBL 4.13

## Query Molecule B
- Canonical SMILES: O=C(NCc1ccc(NC(=O)c2cc(F)ccc2N2CCCC2)cc1)OCc1cccnc1
- Properties:
- ChEMBL ID: CHEMBL5208000
- Molecular weight: 448.5
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.56
- LogP: 4.5
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 4.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PTP-LAR
- Target name: Receptor-type tyrosine-protein phosphatase F
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)Nc2ccsc2C(=O)O)[nH]n1
- Properties:
- ChEMBL ID: CHEMBL1095726
- Molecule type: Small molecule
- Molecular weight: 503.71
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.15
- LogP: 7.87
- Rotatable bonds: 20
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.13

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)[nH]n1
- Properties:
- ChEMBL ID: CHEMBL1097720
- Molecule type: Small molecule
- Molecular weight: 497.68
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 112.15
- LogP: 7.8
- Rotatable bonds: 20
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Class 1 PI3K/mTOR in human A2058 cells assessed as reduction in S6 phosphorylation at Ser235/236 residue incubated for 1 hr by InCell Western assay
- Assay organism: Homo sapiens
- Assay cell type: A2058
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@H]1COCCN1c1nc(-c2cnc(N)nc2C(F)(F)F)nc(N2CCOCC2)n1
- Properties:
- ChEMBL ID: CHEMBL4472639
- Molecule type: Unknown
- Molecular weight: 426.4
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 115.41
- LogP: 0.99
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 164; units nM; pChEMBL 6.79

## Query Molecule B
- Canonical SMILES: C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOC[C@H]2C)n1
- Properties:
- ChEMBL ID: CHEMBL4555199
- Molecule type: Unknown
- Molecular weight: 439.44
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 102.52
- LogP: 1.98
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell cycle arrest in human MCF7 cells assessed as arrest in G2/M phase by measuring accumulation of cyclin B1 at 5 to 25 nM incubated for 24 hrs by Western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(Br)cc([C@@H]2c3cc4c(cc3C[C@H]3C(=O)NC(=O)N23)OCCO4)cc1Br
- Properties:
- ChEMBL ID: CHEMBL5285469
- Molecular weight: 524.17
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.1
- LogP: 3.56
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.61

## 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: COc1c(Cl)cc([C@@H]2c3cc4c(cc3C[C@H]3C(=O)NC(=O)N23)OCCO4)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL5270408
- Molecular weight: 435.26
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.1
- LogP: 3.34
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1