jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antioxidant activity assessed as DPPH free radical scavenging activity after 30 mins
- Target name: Radical scavenging activity
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
- Properties:
- ChEMBL ID: CHEMBL196
- Preferred name: ASCORBIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 176.12
- Heavy atoms: 12
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.22
- LogP: -1.41
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 26200; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: COc1cc(COc2ccc(O)cc2)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL1766164
- Molecule type: Small molecule
- Molecular weight: 260.29
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.92
- LogP: 2.99
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards human cloned dopamine (hD3) receptor expressed in CHO cells using [3H]spiperone as radioligand
- Assay cell type: CHO
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccccc1OCCNCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL101285
- Molecule type: Small molecule
- Molecular weight: 243.31
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 2.56
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 281.5; units nM; pChEMBL 6.55

## Query Molecule B
- Canonical SMILES: Oc1cccc(N2CCN(Cc3ccccc3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL88365
- Molecule type: Small molecule
- Molecular weight: 268.36
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 26.71
- LogP: 2.71
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 7.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 100 nM from guinea pig cortical tissue
- Assay organism: Cavia porcellus
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: C[C@H]1CN(CCCCc2cccs2)CC[C@@]1(C)c1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL264797
- Molecule type: Small molecule
- Molecular weight: 343.54
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 23.47
- LogP: 5.08
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 72; units nM; pChEMBL 7.14

## Query Molecule B
- Canonical SMILES: Cc1cccc(CCN2CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C2)c1
- Properties:
- ChEMBL ID: CHEMBL97434
- Molecule type: Small molecule
- Molecular weight: 323.48
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 4.54
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV2 ROD infected in human CEM cells assessed as reduction of virus-induced cytopathogenicity after 4 to 5 days by trypan blue dye exclusion method
- Assay organism: Human immunodeficiency virus 2
- Assay cell type: CCRF-CEM
- Target name: Human immunodeficiency virus 2
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 2

## Reference Molecule A
- Canonical SMILES: O=C(OCc1ccccc1)OC[C@H]1[C@H](O)CC[C@@H]1OC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3397838
- Molecule type: Small molecule
- Molecular weight: 400.43
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 91.29
- LogP: 3.83
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.71

## 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 EC50; relation =; value 5400; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: OC[C@H]1[C@H](O)CC[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3397839
- Molecule type: Small molecule
- Molecular weight: 132.16
- Heavy atoms: 9
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: -0.89
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-septic activity in C57BL/6 mouse model assessed as reversal of LPS-induced kidney injury at 15 mg/kg, ip qd treated for 7 days by H and E staining based analysis
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL441687
- Preferred name: GLYCYRRHIZIN
- Molecule type: Oligosaccharide
- Max clinical phase: 2
- Molecular weight: 822.94
- Heavy atoms: 58
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 13
- TPSA: 267.04
- LogP: 2.25
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.17

## 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: COc1ccc(/C=C/C(=O)[C@H]2CC[C@@]3(C)C(CC[C@]4(C)[C@@H]3C(=O)C=C3[C@H]5C[C@@](C)(C(=O)OCc6cn(C7C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C)O7)nn6)CC[C@]5(C)CC[C@]34C)C2(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5631362
- Molecular weight: 910.16
- Heavy atoms: 66
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 162.21
- LogP: 9.38
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inverse agonist activity at human full-length RORgammaT expressed in Jurkat cells co-transfected with 5 copies of ROR response element after 18 hrs by luciferase based reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Nuclear receptor ROR-gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2nc(-c3ccc(F)cc3)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1
- Properties:
- ChEMBL ID: CHEMBL4634962
- Molecule type: Unknown
- Molecular weight: 438.51
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 79.53
- LogP: 5.14
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 62; units nM; pChEMBL 7.21

## Query Molecule B
- Canonical SMILES: CCC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CC[C@H]12
- Properties:
- ChEMBL ID: CHEMBL4643904
- Molecule type: Unknown
- Molecular weight: 492.6
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 79.53
- LogP: 6.49
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human His10-tagged CREBBP expressed in Escherichia coli BL21(DE3)-R3 using 3% DMSO by SPR assay
- Assay organism: Homo sapiens
- Target name: CREB-binding protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=O)N1CCc2[nH]nc(-c3ccccc3)c2C1
- Properties:
- ChEMBL ID: CHEMBL3959972
- Molecule type: Small molecule
- Molecular weight: 255.32
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 48.99
- LogP: 2.37
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 26700; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: CN1Cc2ccccc2NC1=O
- Properties:
- ChEMBL ID: CHEMBL1230189
- Molecule type: Small molecule
- Molecular weight: 162.19
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 32.34
- LogP: 1.66
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 3.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Pseudomonas aeruginosa NCTC 6749 at 400 ug after 18 hr by disk diffusion method
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: CC1(C)Cc2c(Br)c(Br)c(Br)c(OCC(O)N3CCN(c4ccc(F)cc4)CC3)c2O1
- Properties:
- ChEMBL ID: CHEMBL2259973
- Molecule type: Small molecule
- Molecular weight: 623.16
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 45.17
- LogP: 5.35
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.46

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: CCN(CC)C(O)COc1c(Br)c(Br)c(Br)c2c1OC(C)(C)C2
- Properties:
- ChEMBL ID: CHEMBL2259972
- Molecule type: Small molecule
- Molecular weight: 516.07
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 4.73
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of caspase 3 in human SK-N-SH cells assessed as accumulation of fluorogenic 7-amino-4-methyl coumarin by fluorometric assay
- Assay organism: Homo sapiens
- Assay cell type: SK-N-SH
- Target name: Caspase-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C(=O)N(CC2CCCCC2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
- Properties:
- ChEMBL ID: CHEMBL64895
- Molecule type: Small molecule
- Molecular weight: 482.6
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 83.99
- LogP: 4.03
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.2; units nM; pChEMBL 8.28
- type IC50; relation =; value 5.2; units nM; pChEMBL 8.28

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccc(S(=O)(=O)N3CCCC3CNc3ccccc3)cc2C1=O
- Properties:
- ChEMBL ID: CHEMBL59721
- Molecule type: Small molecule
- Molecular weight: 385.45
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.58
- LogP: 2.09
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 7.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPCPX from rat adenosine receptor A1 by radioligand competition assay
- Assay organism: Rattus norvegicus
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccc(F)cc2F)s1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4784975
- Molecule type: Unknown
- Molecular weight: 420.44
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.06
- LogP: 5.57
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.93; units nM; pChEMBL 8.53

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccc(C)cc3)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL4797181
- Molecule type: Unknown
- Molecular weight: 428.51
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.29
- LogP: 5.61
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 10.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human AGS cells assessed as growth inhibition
- Assay organism: Homo sapiens
- Assay cell type: AGS
- Target name: AGS
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1C#C/C=C\C#Cc1ccccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL466341
- Molecule type: Small molecule
- Molecular weight: 311.31
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 4.25
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8240; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
- Properties:
- ChEMBL ID: CHEMBL107
- Preferred name: COLCHICINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 399.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.09
- LogP: 2.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using the fluorogenic peptide substrate.
- Target name: Stromelysin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL157163
- Molecule type: Small molecule
- Molecular weight: 481.64
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 107.53
- LogP: 4.32
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL279786
- Preferred name: BATIMASTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 477.65
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.53
- LogP: 3.1
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 9.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against alpha 2 adrenergic receptor in rat cortex using [3H]clonidine as radioligand
- Assay organism: Rattus norvegicus
- Assay tissue: Cortex
- Target name: Adrenergic receptor alpha-2
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc2c(c1)CNC(CO)C2
- Properties:
- ChEMBL ID: CHEMBL59441
- Molecule type: Small molecule
- Molecular weight: 208.22
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.4
- LogP: 0.6
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 19000; units nM; pChEMBL 4.72

## Query Molecule B
- Canonical SMILES: OCCCC1Cc2ccc(Br)cc2CN1
- Properties:
- ChEMBL ID: CHEMBL185233
- Molecule type: Small molecule
- Molecular weight: 270.17
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 32.26
- LogP: 2.24
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant MMP12 catalytic domain incubated for 20 mins by fluorimetric assay
- Assay organism: Homo sapiens
- Target name: Macrophage metalloelastase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2048508
- Molecule type: Small molecule
- Molecular weight: 320.25
- Heavy atoms: 23
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 147.68
- LogP: 0.89
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1740; units nM; pChEMBL 5.76

## Query Molecule B
- Canonical SMILES: CNC(=O)C(CCc1ccccc1)NC(=O)C(CC(=O)NO)CC(C)C
- Properties:
- ChEMBL ID: CHEMBL2048512
- Molecule type: Small molecule
- Molecular weight: 363.46
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 107.53
- LogP: 1.41
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 8.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ThRS in human UMSCC1 cells assessed as increase in DNA damaging-related gene expression at 10 uM by RT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: UMSCC1
- Target name: Threonine--tRNA ligase 1, cytoplasmic
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(N)=O)C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C1
- Properties:
- ChEMBL ID: CHEMBL3754066
- Molecule type: Small molecule
- Molecular weight: 488.67
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 133.64
- LogP: 4.04
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.5

## 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@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)O)C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C1
- Properties:
- ChEMBL ID: CHEMBL70590
- Preferred name: BORRELIDIN
- Molecule type: Small molecule
- Molecular weight: 489.65
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 127.85
- LogP: 4.64
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1