jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity of compound in presence of bovine serum albumin (BSA) at 0.22% against rat adrenal Angiotensin II receptor, type 1
- Assay tissue: Serum
- Target name: Angiotensin II receptor (AT-1) type-1
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCc1c(Oc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)nc2ccccc2[n+]1[O-]
- Properties:
- ChEMBL ID: CHEMBL75101
- Molecule type: Small molecule
- Molecular weight: 438.49
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.52
- LogP: 4.85
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 580; units nM; pChEMBL 6.24

## Query Molecule B
- Canonical SMILES: Cc1c(Oc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)nc2ccccc2[n+]1[O-]
- Properties:
- ChEMBL ID: CHEMBL77185
- Molecule type: Small molecule
- Molecular weight: 396.41
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.52
- LogP: 3.82
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against bloodstream Trypanosoma brucei P2 by Alamar blue assay
- Assay organism: Trypanosoma brucei
- Target name: Trypanosoma brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei

## Reference Molecule A
- Canonical SMILES: N=C(N)NCc1ccc(C2CNCCNCCNCCN2)cc1
- Properties:
- ChEMBL ID: CHEMBL483173
- Molecule type: Small molecule
- Molecular weight: 319.46
- Heavy atoms: 23
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 5
- TPSA: 110.02
- LogP: -0.92
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 41200; units nM; pChEMBL 4.38

## Query Molecule B
- Canonical SMILES: c1ccc2c(c1)ccc1ccc(C3CNCCNCCNCCN3)cc12
- Properties:
- ChEMBL ID: CHEMBL271463
- Molecule type: Small molecule
- Molecular weight: 348.49
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 48.12
- LogP: 2.41
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Antagonist potency
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonistic potency of the compound; not active
- Assay organism: Cercopithecidae
- Target name: Monkey
- Target type: ORGANISM
- Target organism: Cercopithecidae

## Reference Molecule A
- Canonical SMILES: C[C@H]1C2Cc3ccc(O)cc3[C@]1(C)CCN2C
- Properties:
- ChEMBL ID: CHEMBL42615
- Molecule type: Small molecule
- Molecular weight: 231.34
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 2.55
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.74

## 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 Antagonist potency; comment Not Active

## Query Molecule B
- Canonical SMILES: CN1CC[C@]2(C)CC1Cc1ccc(O)cc12
- Properties:
- ChEMBL ID: CHEMBL308812
- Molecule type: Small molecule
- Molecular weight: 217.31
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 2.3
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human neutrophil elastase
- Assay organism: Homo sapiens
- Target name: Neutrophil elastase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(NC(=O)C1N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cnccn2)C2CCCCC2)C(C)(C)C)CC12CCCCC2)C(=O)C(=O)NC1CC1
- Properties:
- ChEMBL ID: CHEMBL2441773
- Molecule type: Small molecule
- Molecular weight: 693.89
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 179.56
- LogP: 2.98
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7800; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
- Properties:
- ChEMBL ID: CHEMBL231813
- Preferred name: TELAPREVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 679.86
- Heavy atoms: 49
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 179.56
- LogP: 2.45
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Candida albicans ATCC 10231 at 50 ug/ml
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1CC[C@]23C[C@@H]1OO[C@@]2(C)C(=O)CCC3(C)C
- Properties:
- ChEMBL ID: CHEMBL1784534
- Preferred name: TALAPEROXIDE B
- Molecule type: Small molecule
- Molecular weight: 296.36
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.83
- LogP: 2.57
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.55

## 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: CC1(C)CCC(=O)[C@@]2(C)OO[C@H]3C[C@]12CCC3=O
- Properties:
- ChEMBL ID: CHEMBL1784535
- Preferred name: TALAPEROXIDE C
- Molecule type: Small molecule
- Molecular weight: 252.31
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 2.2
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Galectin-3 (unknown origin) assessed as dissociation constant by isothermal titration calorimetry analysis
- Assay organism: Homo sapiens
- Target name: Galectin-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(c1ccccc1)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)nn1
- Properties:
- ChEMBL ID: CHEMBL5432419
- Molecular weight: 549.58
- Heavy atoms: 36
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 14
- TPSA: 224.92
- LogP: -3.38
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 6200; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](n2cc(Sc3ccccc3)nn2)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5418180
- Molecular weight: 517.58
- Heavy atoms: 34
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 13
- TPSA: 190.78
- LogP: -2.06
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat DYRK1A kinase domain (1 to 499 residues) expressed in bacteria using KKISGRLSPIMTEQ as substrate in presence of [gamma-33P]ATP
- Assay organism: Rattus norvegicus
- Target name: Dual specificity tyrosine-phosphorylation-regulated kinase 1A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Nc1c2ccncc2cc2cnc(NCCCN3CCCC3)nc12
- Properties:
- ChEMBL ID: CHEMBL4776402
- Molecule type: Unknown
- Molecular weight: 322.42
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 79.96
- LogP: 2.66
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: CCN(CC)CCCNc1ncc2cc3cnccc3c(N)c2n1
- Properties:
- ChEMBL ID: CHEMBL4794934
- Molecule type: Unknown
- Molecular weight: 324.43
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 79.96
- LogP: 2.9
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at recombinant human alpha1beta2delta GABAA receptor expressed in HEK293 Flp-In cells by FMP assay
- Assay organism: Homo sapiens
- Assay cell type: Flp-In-293
- Target name: Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/delta
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL5177970
- Molecular weight: 315.42
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.44
- LogP: 2.25
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6760.83; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL5186739
- Molecular weight: 383.52
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 61.44
- LogP: 3.61
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Yersinia pestis Protein tyrosine phosphatase TC
- Assay organism: Yersinia pestis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)C(=O)c1ccc(-n2cc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)Cn3cc(-c4ccc(-c5cn(C[C@H](Cc6c[nH]c7ccccc67)NC(=O)c6cn(-c7ccc(C(=O)C(=O)O)cc7)nn6)nn5)cc4)nn3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL390794
- Molecule type: Small molecule
- Molecular weight: 1043.03
- Heavy atoms: 78
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 14
- TPSA: 321.36
- LogP: 4.94
- Rotatable bonds: 20
- Ring count: 11
- Aromatic rings: 11
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 710; units nM; pChEMBL 6.15

## Query Molecule B
- Canonical SMILES: O=C(O)C(=O)c1ccc(-n2cc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)Cn3cc(-c4cccc(-c5cn(C[C@H](Cc6c[nH]c7ccccc67)NC(=O)c6cn(-c7ccc(C(=O)C(=O)O)cc7)nn6)nn5)c4)nn3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL390795
- Molecule type: Small molecule
- Molecular weight: 1043.03
- Heavy atoms: 78
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 14
- TPSA: 321.36
- LogP: 4.94
- Rotatable bonds: 20
- Ring count: 11
- Aromatic rings: 11
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Mutagenicity in Salmonella typhimurium TA100 at 30 to 5000 ug/plate incubated for 48 hrs in presence of Wistar-Han rat S9 fraction by Ames test
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C[C@@]1(N2CCN(c3cc4cc(NC(=O)[C@H]5CC56CCOCC6)ncc4cc3Cl)CC2)COC[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5408287
- Molecular weight: 501.03
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.16
- LogP: 2.92
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.67

## 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 Activity; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: C[C@@]1(N2CCC(c3cc4cc(N)ncc4cc3Cl)CC2)COC[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5405867
- Molecular weight: 361.87
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.61
- LogP: 2.8
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug level in Sprague-Dawley rat liver microsomes treated with 10 uM 20(S)-ginsenoside Rh2 for 60 mins by MS2 spectra
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Liver microsome
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC1(C)O[C@H]1CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL3542280
- Molecule type: Small molecule
- Molecular weight: 638.88
- Heavy atoms: 45
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 152.37
- LogP: 3.54
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: metabolite_detected label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text metabolite_detected

## Query Molecule B
- Canonical SMILES: CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@@](C)(O)CCC=C(CO)CO)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3542284
- Molecule type: Small molecule
- Molecular weight: 654.88
- Heavy atoms: 46
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 180.3
- LogP: 2.27
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC)c(OC)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
- Properties:
- ChEMBL ID: CHEMBL172090
- Molecule type: Small molecule
- Molecular weight: 620.81
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.06
- LogP: 6.04
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 22000; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: CCn1nc(Cc2ccc(OC3CCC3)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL177033
- Molecule type: Small molecule
- Molecular weight: 630.85
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 70.83
- LogP: 6.96
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Metabotropic glutamate receptor 1 agonist activity as basal [3H]- IP formation in rat
- Assay organism: Rattus norvegicus
- Target name: Metabotropic glutamate receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N[C@H](C(=O)O)[C@H]1C[C@@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL280563
- Molecule type: Small molecule
- Molecular weight: 159.14
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: -0.88
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 23000; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: N[C@H](C(=O)O)c1ccc(C(=O)O)c(C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL143210
- Molecule type: Small molecule
- Molecular weight: 239.18
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 137.92
- LogP: 0.17
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A549 cells assessed as decrease in cell viability up to 10 uM after 48 hrs by resazurin 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: C[C@H]1C[C@](C)(O)C(=O)C[C@@H]2/C(=C\1O)C(=O)O[C@]13C[C@H](C)[C@](C)(OC1=O)[C@@H](O)[C@H]23
- Properties:
- ChEMBL ID: CHEMBL4206687
- Molecule type: Small molecule
- Molecular weight: 394.42
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 130.36
- LogP: 0.79
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.51

## 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: C[C@H]1C[C@](C)(O)C(=O)[C@@H]2[C@@H](O)[C@H]3[C@H](O)[C@@]4(C)O[C@@]25/C(=C\1O)C(=O)O[C@@]35C[C@@]4(C)O
- Properties:
- ChEMBL ID: CHEMBL4214800
- Molecule type: Small molecule
- Molecular weight: 410.42
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 153.75
- LogP: -0.9
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of c-Kit by HTRF assay
- Assay organism: Homo sapiens
- Target name: Mast/stem cell growth factor receptor Kit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)c4[nH]nc(N)c34)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL223572
- Molecule type: Small molecule
- Molecular weight: 456.55
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 108.3
- LogP: 4.6
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.35

## 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 IC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: Cc1cccc(NC(=O)Nc2ccc(-c3ccc(OCCN4CCCC4)c4[nH]nc(N)c34)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL223790
- Molecule type: Small molecule
- Molecular weight: 470.58
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 108.3
- LogP: 5.24
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.58