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 human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])C(=O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4855838
- Molecule type: Unknown
- Molecular weight: 319.19
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 110.9
- LogP: 1.67
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20900; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: CCOC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])C(=O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4854298
- Molecule type: Unknown
- Molecular weight: 333.22
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 110.9
- LogP: 2.06
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild-type human full length NNMT expressed in Escherichia coli BL21(DE3) cells assessed as reduction in 1-methyl-nicotinamide formation pre-incubated for 10 mins followed by AdoMet and nicotinamide addition measured after 30 mins by UHP-HILIC/Q-TOF-MS analysis
- Assay organism: Homo sapiens
- Target name: Nicotinamide N-methyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2cccc(C(=O)O)c2)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4474988
- Molecule type: Unknown
- Molecular weight: 501.5
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 223.17
- LogP: -0.97
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23410; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: NC(=O)CCCCN(Cc1ccc2ccccc2c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4576615
- Molecule type: Unknown
- Molecular weight: 505.58
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 165.64
- LogP: 1.34
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against wild type bloodstream form of Trypanosoma brucei brucei assessed as inhibition of parasite growth after 3 days by resazurin assay
- Assay organism: Trypanosoma brucei brucei
- Target name: Trypanosoma brucei brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei brucei

## Reference Molecule A
- Canonical SMILES: O=C(CN1CCN(c2ccccn2)CC1)Nc1ncc([N+](=O)[O-])s1
- Properties:
- ChEMBL ID: CHEMBL3806119
- Molecule type: Small molecule
- Molecular weight: 348.39
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 104.5
- LogP: 1.21
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21575; units nM; pChEMBL 4.67

## Query Molecule B
- Canonical SMILES: O=C(CN1CCN(c2ccc(C(F)(F)F)cc2)CC1)Nc1ncc([N+](=O)[O-])s1
- Properties:
- ChEMBL ID: CHEMBL3805343
- Molecule type: Small molecule
- Molecular weight: 415.4
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 91.61
- LogP: 2.83
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity against human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CC[C@]23c4c5ccc(C(N)=O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL471049
- Molecule type: Small molecule
- Molecular weight: 312.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.63
- LogP: 1.02
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.84

## 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: NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)Cc1c([nH]c2ccccc12)C3
- Properties:
- ChEMBL ID: CHEMBL469815
- Molecule type: Small molecule
- Molecular weight: 443.55
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 102.58
- LogP: 2.78
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CCPA from recombinant human A1 receptor expressed in CHO cell membranes
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-n2c(C(=O)c3sc(Nc4ccc(Cl)cc4)nc3C)cnc2N)cc1
- Properties:
- ChEMBL ID: CHEMBL4277784
- Molecule type: Small molecule
- Molecular weight: 439.93
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 95.06
- LogP: 4.86
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 33300; units nM; pChEMBL 4.48

## Query Molecule B
- Canonical SMILES: Cc1nc(Nc2ccccc2)sc1C(=O)c1cnc(N)n1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4287579
- Molecule type: Small molecule
- Molecular weight: 409.9
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.83
- LogP: 4.85
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 4.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CrtN in Staphylococcus aureus NRS271 assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
- Assay organism: Staphylococcus aureus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)CCO2.Cl
- Properties:
- ChEMBL ID: CHEMBL4075121
- Molecule type: Small molecule
- Molecular weight: 391.94
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 5.86
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.4; units nM; pChEMBL 9.4

## Query Molecule B
- Canonical SMILES: CN(C/C=C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)OCCC2.Cl
- Properties:
- ChEMBL ID: CHEMBL4077944
- Molecule type: Small molecule
- Molecular weight: 432.01
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 6.8
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 8.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 protease L10I, G48V, I54V, L63P and V82A mutant by FRET assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H](C)CC(=O)OC)S(=O)(=O)c1ccc2ncsc2c1
- Properties:
- ChEMBL ID: CHEMBL2165884
- Molecule type: Small molecule
- Molecular weight: 591.75
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 135.13
- LogP: 4.13
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 180; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H](C)CC(=O)OC)S(=O)(=O)c1ccc2ncsc2c1
- Properties:
- ChEMBL ID: CHEMBL2165894
- Molecule type: Small molecule
- Molecular weight: 591.75
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 135.13
- LogP: 3.98
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 7.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at RLucII-tagged Galpha-q (unknown origin) expressed in HEK293 cells co-expressing human UT/GFP10-tagged G-gamma assessed as activation of Galpha-q by BRET assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Guanine nucleotide-binding protein G(q) subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL593662
- Preferred name: UROTENSIN-II
- Molecule type: Protein
- Molecular weight: 1388.59
- Heavy atoms: 97
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 19
- TPSA: 502.4
- LogP: -1.43
- Rotatable bonds: 27
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 13.8; units nM; pChEMBL 7.86

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3104471
- Molecule type: Protein
- Molecular weight: 1017.24
- Heavy atoms: 71
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 13
- TPSA: 329.06
- LogP: 0.91
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Enterococcus faecalis at 250 ug/ml after 24 to 45 hrs by disc diffusion method
- Assay organism: Enterococcus faecalis
- Target name: Enterococcus faecalis
- Target type: ORGANISM
- Target organism: Enterococcus faecalis

## Reference Molecule A
- Canonical SMILES: Brc1ccc2c(c1)N1Cc3ccc(Br)cc3N(C2)C1
- Properties:
- ChEMBL ID: CHEMBL2272530
- Molecule type: Small molecule
- Molecular weight: 380.08
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 4.51
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.66

## 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: Fc1cccc2c1N1Cc3cccc(F)c3N(C2)C1
- Properties:
- ChEMBL ID: CHEMBL2272529
- Molecule type: Small molecule
- Molecular weight: 258.27
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 3.26
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Internal ribosome entry site (IRES)
- Target type: NUCLEIC-ACID
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CN(C)CCCn1c(N)nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL427101
- Molecule type: Small molecule
- Molecular weight: 218.3
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.08
- LogP: 1.57
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 50000; units nM; pChEMBL 4.3
- type EC50; relation =; value 78000; units nM; pChEMBL 4.11

## Query Molecule B
- Canonical SMILES: CN(C)CC(CO)Cn1c(N)nc2ccc3c(c21)CC(CO)CO3
- Properties:
- ChEMBL ID: CHEMBL1213337
- Molecule type: Small molecule
- Molecular weight: 334.42
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.77
- LogP: 0.33
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 4.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of PKA in mouse 3T3-L1 cells assessed as lipolytic activity by measuring increase in glycerol release at 25 uM administered 1 hr after PKA inhibitor addition measured after 24 hrs in presence of 20 uM PKA inhibitor H-89
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=C1[C@@H](O)[C@@]2(O)OC[C@]34C2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O
- Properties:
- ChEMBL ID: CHEMBL4101913
- Molecule type: Small molecule
- Molecular weight: 408.4
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 153.75
- LogP: -1.83
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.23

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CC1=CC(=O)[C@@H](O)[C@]2(C)C3[C@]4(O)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@@]5(O)[C@@]1(CO1)[C@H]4O
- Properties:
- ChEMBL ID: CHEMBL4083923
- Molecule type: Small molecule
- Molecular weight: 424.4
- Heavy atoms: 30
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 166.28
- LogP: -2.62
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of porcine kidney APN assessed as decrease in p-nitroanilide release using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis
- Assay organism: Sus scrofa
- Target name: Aminopeptidase N
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: Cl.N#Cc1ccc(-c2cccc3c2CC(=O)C(N)CC3)cc1
- Properties:
- ChEMBL ID: CHEMBL3597445
- Molecule type: Small molecule
- Molecular weight: 312.8
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.88
- LogP: 3.03
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 27; units nM; pChEMBL 7.57

## Query Molecule B
- Canonical SMILES: Cl.NC1CCc2c(cccc2-c2ccco2)CC1=O
- Properties:
- ChEMBL ID: CHEMBL3597436
- Molecule type: Small molecule
- Molecular weight: 277.75
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 56.23
- LogP: 2.75
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition against binding of LFA-1 to ICAM-1
- Target name: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.Nc1ccc(Sc2ccc(Cl)cc2Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL2448005
- Molecule type: Small molecule
- Molecular weight: 341.09
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 26.02
- LogP: 5.8
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: CN(C)CCN1c2ccccc2Sc2ccc(Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL27194
- Preferred name: CHOLRPHENETHAZINE
- Molecule type: Small molecule
- Molecular weight: 304.85
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 6.48
- LogP: 4.5
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 4.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Compound was tested for in vivo antimalarial activity against Plasmodium berghei in male mice (Mus musculus) at dose of 90 mg/kg (intraperitoneal); A - Active
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C(c1ccc(Cl)cc1)C1COC2(OO1)C1CC3CC(C1)CC2C3
- Properties:
- ChEMBL ID: CHEMBL146886
- Molecule type: Small molecule
- Molecular weight: 346.85
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 27.69
- LogP: 4.85
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.72

## 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=C(c1ccc(C)cc1)C1COC2(OO1)C1CC3CC(C1)CC2C3
- Properties:
- ChEMBL ID: CHEMBL344343
- Molecule type: Small molecule
- Molecular weight: 326.44
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 27.69
- LogP: 4.51
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo inhibition of carboxylesterase-1 in C57Bl/6 mouse liver at 0.1 to 1 mg/kg, ip after 4 hrs by FP-rhodamine-labelled gel-based competitive ABPP assay
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(N1CCCCC1c1ccccc1)n1cc(-c2ccc(-c3cccc(CO)c3)cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL3263577
- Molecule type: Small molecule
- Molecular weight: 438.53
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.25
- LogP: 5.3
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.47

## 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: O=C(O)c1cccc(-c2ccc(-c3cn(C(=O)N4CCCCC4Cc4ccccc4)nn3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL3263582
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 88.32
- LogP: 5.38
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0