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: OVXF1023 cell line
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=N\N=C(/S)N1CC2CCC(CC2)C1)c1nccnc1C
- Properties:
- ChEMBL ID: CHEMBL68899
- Molecule type: Small molecule
- Molecular weight: 317.46
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.74
- LogP: 2.92
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: C/C(=N\N=C(/S)N1CC2CCC(CC2)C1)c1cc(C)ncn1
- Properties:
- ChEMBL ID: CHEMBL307351
- Molecule type: Small molecule
- Molecular weight: 317.46
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.74
- LogP: 2.92
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Trifunctional purine biosynthetic protein adenosine-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(N)c(CCCNc2ccc([N+](=O)[O-])c(F)c2F)c(O)n1
- Properties:
- ChEMBL ID: CHEMBL34472
- Molecule type: Small molecule
- Molecular weight: 340.29
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 153.22
- LogP: 1.58
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.35

## 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
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1nc(N)c(CCCN(Cc2ccc(NC(CCC(=O)O)C(=O)O)cc2)c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])c(O)n1
- Properties:
- ChEMBL ID: CHEMBL35640
- Molecule type: Small molecule
- Molecular weight: 602.54
- Heavy atoms: 43
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 13
- TPSA: 274.2
- LogP: 2.67
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat bradykinin B1 receptor
- Assay organism: Rattus norvegicus
- Target name: B1 bradykinin receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(C2=NCCN2)cc1
- Properties:
- ChEMBL ID: CHEMBL189123
- Molecule type: Small molecule
- Molecular weight: 586.5
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.97
- LogP: 3.61
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.37

## 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 163.5; units nM; pChEMBL 6.79

## Query Molecule B
- Canonical SMILES: CCCN1C(=O)[C@H](NC(=O)Nc2ccc(N3CCN(c4ccncc4)CC3)cc2)N=C(CCc2ccccc2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1253497
- Molecule type: Small molecule
- Molecular weight: 601.76
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.17
- LogP: 5.73
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 8.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CYP1A1 expressed in human HEK293 cells using 7-ethoxyresorufin as substrate preincubated for 30 mins followed by substrate additon and measured after 60 mins by fluorescence based assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Cytochrome P450 1A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(C(=O)/C=C(\O)c2ccccc2)ccc2occc12
- Properties:
- ChEMBL ID: CHEMBL458131
- Preferred name: PONGAMOL
- Molecule type: Small molecule
- Molecular weight: 294.31
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 4.22
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4400; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: O=c1cc(-c2ccc3c(c2)OCO3)oc2c1ccc1occc12
- Properties:
- ChEMBL ID: CHEMBL583961
- Preferred name: PONGAGLABRONE
- Molecule type: Small molecule
- Molecular weight: 306.27
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.81
- LogP: 3.93
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human matriptase using Mes-D-Pro-Arg-AMC.2TFA as substrate incubated for 10 mins by fluorescence based assay
- Assay organism: Homo sapiens
- Target name: Suppressor of tumorigenicity 14 protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc(CCNC(=O)C(C(=O)NCCc2ccc(C(=N)N)cc2)C(=O)NCc2ccc(C(=N)N)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5282514
- Molecular weight: 569.67
- Heavy atoms: 42
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 6
- TPSA: 236.91
- LogP: 0.49
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 393; units nM; pChEMBL 6.41

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc(CCNC(=O)CC(=O)NCCc2ccc(C(=N)N)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5265971
- Molecular weight: 394.48
- Heavy atoms: 29
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 4
- TPSA: 157.94
- LogP: 0.66
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards human adenosine A3 receptor
- Assay organism: Homo sapiens
- Target name: Adenosine receptor A3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)[C@]12C[C@@H]1[C@@H](n1ccc3c(NCCc4ccccc4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL5169644
- Molecular weight: 522.61
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 109.5
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 483; units nM; pChEMBL 6.32

## Query Molecule B
- Canonical SMILES: COc1cc(CCNC2=NC(C#Cc3ccc(Cl)s3)=NC3=NC=NC32)ccc1O
- Properties:
- ChEMBL ID: CHEMBL5171777
- Molecular weight: 425.9
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 90.93
- LogP: 2.92
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against Leishmania major MRHO/IR/75/ER promastigotes assessed as reduction in parasite growth after 24 hrs by MTT assay
- Assay organism: Leishmania major
- Target name: Leishmania major
- Target type: ORGANISM
- Target organism: Leishmania major

## Reference Molecule A
- Canonical SMILES: Cl.O=[N+]([O-])c1ccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)o1
- Properties:
- ChEMBL ID: CHEMBL4535951
- Molecule type: Unknown
- Molecular weight: 399.9
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 88.54
- LogP: 3.58
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5350; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: Cl.Cn1c([N+](=O)[O-])cnc1-c1nnc(N2CCC(N3CCCCC3)CC2)s1
- Properties:
- ChEMBL ID: CHEMBL4436321
- Molecule type: Unknown
- Molecular weight: 413.94
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 93.22
- LogP: 2.72
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of phosphodiesterase (peak-1) isolated from pig coronary artery assessed as inhibition of cAMP hydrolysis at 10'-7 to 10'-4 M using 1 uM cAMP substrate in presence of 3% EtOH
- Assay organism: Sus scrofa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)Cn1c(=O)n(C)c(=O)c2c1ncn2Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL26606
- Molecule type: Small molecule
- Molecular weight: 312.37
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 61.82
- LogP: 1.6
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.73

## 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)Cn1c(=O)n(C)c(=O)c2nc[nH]c21
- Properties:
- ChEMBL ID: CHEMBL275084
- Preferred name: ISOBUTYLMETHYLXANTHINE
- Molecule type: Small molecule
- Molecular weight: 222.25
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.68
- LogP: 0.08
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT-29 cells after 3 days by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)N[C@H]1CC[C@H](OCC#Cc2c(-c3ccccc3)oc3ccccc23)O[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL1770618
- Molecule type: Small molecule
- Molecular weight: 403.52
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 43.63
- LogP: 5.36
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5800; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: COc1cc(CN[C@H]2CC[C@H](OCC#Cc3c(-c4ccccc4)oc4ccccc34)O[C@H]2C)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1770769
- Molecule type: Small molecule
- Molecular weight: 541.64
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 71.32
- LogP: 6.18
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Microbicidal activity against Escherichia coli ML35 at <=8 ug/ml in presence of 10% heat-inactivated human serum
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL1255946
- Molecule type: Protein
- Molecular weight: 2081.61
- Heavy atoms: 140
- Hydrogen bond donors: 34
- Hydrogen bond acceptors: 30
- TPSA: 853.53
- LogP: -9.14
- Rotatable bonds: 28
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.02

## 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(C)C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL2448560
- Molecule type: Protein
- Molecular weight: 2088.65
- Heavy atoms: 140
- Hydrogen bond donors: 36
- Hydrogen bond acceptors: 30
- TPSA: 895.2
- LogP: -9.84
- Rotatable bonds: 30
- Ring count: 4
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against Plasmodium falciparum NF54
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: O=C1CCSCN1CCNc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL385783
- Molecule type: Small molecule
- Molecular weight: 321.83
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 45.23
- LogP: 3.22
- Rotatable bonds: 4
- 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 = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2917; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: O=C1CSC(c2ccc(Cl)cc2)N1CCCNc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL376916
- Molecule type: Small molecule
- Molecular weight: 432.38
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 45.23
- LogP: 5.62
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiallodynic activity in rat spinal nerve ligation model of neuropathic pain assessed as reduction of cold allodynia at 100 mg/kg, po after 3 hrs
- Assay organism: Rattus norvegicus
- Assay tissue: Spinal nerve
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NCC1(CC(=O)O)CCCCC1
- Properties:
- ChEMBL ID: CHEMBL940
- Preferred name: GABAPENTIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 171.24
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 63.32
- LogP: 1.37
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.67

## 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: C(#Cc1ccc2ccccc2n1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL2335291
- Molecule type: Small molecule
- Molecular weight: 230.27
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 25.78
- LogP: 3.03
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.01

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of rat intestinal alpha-glucosidase using p-nitrophenyl- alpha-D-glucopyranoside as substrate at 200 uM preincubated for 5 min before addition of substrate measured after 10 min
- Assay organism: Rattus norvegicus
- Target name: Acidic alpha-glucosidase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Oc1ccc(Br)cc1/C=N/c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL2236406
- Molecule type: Small molecule
- Molecular weight: 310.58
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.59
- LogP: 4.56
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.81

## 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: COc1ccc(/N=C/c2cc(Br)ccc2O)cc1
- Properties:
- ChEMBL ID: CHEMBL2236407
- Molecule type: Small molecule
- Molecular weight: 306.16
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.82
- LogP: 3.91
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Negative allosteric modulation of recombinant human GluA1 flop isoform/TARPgamma2 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux at 100 uM by calcium 5/6 dye based FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: GRIA1/CACNG2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Cc2cc(-c3c(-c4ccc(F)cc4)nn4c(N5CCC(O)CC5)nccc34)ccc2N1
- Properties:
- ChEMBL ID: CHEMBL4436028
- Molecule type: Unknown
- Molecular weight: 443.48
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 82.76
- LogP: 3.66
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.2; units nM; pChEMBL 9.7

## Query Molecule B
- Canonical SMILES: O=C1CN(c2nccc3c(-c4ccc5c(c4)CC(=O)N5)c(-c4ccc(F)cc4)nn23)CCN1
- Properties:
- ChEMBL ID: CHEMBL4465598
- Molecule type: Unknown
- Molecular weight: 442.45
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 91.63
- LogP: 2.63
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: TD50
- Label type: binary
- Binary semantics: toxic
- Target name: Vero
- Target type: CELL-LINE
- Target organism: Chlorocebus sabaeus

## Reference Molecule A
- Canonical SMILES: CC(=O)NCCCc1sc(CCC(=O)CSCCCc2ccccc2)nc1CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2260632
- Molecule type: Small molecule
- Molecular weight: 508.75
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.06
- LogP: 5.86
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.25

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

## Reference Molecule A Other ChEMBL Evidence
- type TD50; comment Non-toxic

## Query Molecule B
- Canonical SMILES: CCOC(=O)CCc1sc(NC(=O)CSCCCc2ccccc2)nc1/C=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2260633
- Molecule type: Small molecule
- Molecular weight: 494.68
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 68.29
- LogP: 6.11
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0