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: Displacement of [3H]prazosin from human cloned alpha1A adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counter
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Alpha-1A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(OC)c1OCCNC[C@H]1COc2cccc(O)c2O1.Cl
- Properties:
- ChEMBL ID: CHEMBL2153551
- Molecule type: Small molecule
- Molecular weight: 397.86
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 78.41
- LogP: 2.64
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.19; units nM; pChEMBL 8.66

## Query Molecule B
- Canonical SMILES: COc1cccc(OC)c1OCCNC[C@H]1COc2cccc(F)c2O1.Cl
- Properties:
- ChEMBL ID: CHEMBL2153557
- Molecule type: Small molecule
- Molecular weight: 399.85
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 58.18
- LogP: 3.07
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 9.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse NIH3T3 cells by [3H]thymidine assay
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: NIH3T3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(OC(F)(F)F)cc24)CCC3)n1
- Properties:
- ChEMBL ID: CHEMBL260240
- Molecule type: Small molecule
- Molecular weight: 410.4
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.83
- LogP: 5.31
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 254; units nM; pChEMBL 6.59

## Query Molecule B
- Canonical SMILES: Oc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL260147
- Molecule type: Small molecule
- Molecular weight: 328.38
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.83
- LogP: 3.81
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human DHFR
- Assay organism: Homo sapiens
- Target name: Dihydrofolate reductase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL388340
- Molecule type: Small molecule
- Molecular weight: 463.45
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 191.26
- LogP: 1.48
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2100; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL225180
- Molecule type: Small molecule
- Molecular weight: 445.46
- Heavy atoms: 31
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 191.26
- LogP: 1.34
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against P-selectin IgG chimeras binding to sLex coating 96 wells using competitive cell-free ELISA assay was determined.
- Target name: P-selectin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCCC(=O)O)cc1C1OC(C)C(O)C(O)C1O
- Properties:
- ChEMBL ID: CHEMBL112304
- Molecule type: Small molecule
- Molecular weight: 340.37
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 116.45
- LogP: 0.64
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: COc1ccc(CC(=O)O)cc1C1OC(C)C(O)C(O)C1O
- Properties:
- ChEMBL ID: CHEMBL112485
- Molecule type: Small molecule
- Molecular weight: 312.32
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 116.45
- LogP: -0.14
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Pseudomonas aeruginosa assessed as growth inhibition at 50 ug/well after 24 hrs by agar well diffusion method
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: NC(=S)N1N=C(Nc2nc(-c3ccc(Cl)cc3)cs2)C[C@@H]1c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3290810
- Molecule type: Small molecule
- Molecular weight: 448.4
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 66.54
- LogP: 5.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.52

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2coc(Nc3cc(-c4ccc(C)cc4)n(C(N)=S)n3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3290815
- Molecule type: Small molecule
- Molecular weight: 389.48
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.9
- LogP: 4.66
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against Plasmodium falciparum K1 assessed as reduction in parasite growth
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL76
- Preferred name: CHLOROQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.88
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 314; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: Cc1cc(O)cc2c1[C@@H]1O[C@@](C)(Cc3cc4c(c(O)c31)C(=O)c1c(O)cc(O)c(Cl)c1C4(C)C)O2
- Properties:
- ChEMBL ID: CHEMBL5419400
- Molecular weight: 494.93
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 116.45
- LogP: 5.11
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 5.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant SHP2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 11
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(S(=O)(=O)N(Cc2ccc(NS(=O)(=O)O)cc2)c2nc(-c3ccccc3)cs2)c1
- Properties:
- ChEMBL ID: CHEMBL5271990
- Molecular weight: 531.64
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 125.9
- LogP: 4.43
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6413; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: O=S(=O)(O)Nc1ccc(CNc2nc(-c3cccs3)cs2)cc1
- Properties:
- ChEMBL ID: CHEMBL5287584
- Molecular weight: 367.48
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.32
- LogP: 3.7
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 4.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in po dosed albino Wistar-TNO rat assessed as uric acid excretion
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCOCC1COc2c(cc3[nH]cc(C(=O)O)c(=O)c3c2Cl)O1
- Properties:
- ChEMBL ID: CHEMBL3275813
- Molecule type: Small molecule
- Molecular weight: 339.73
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.85
- LogP: 2.06
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: CCOCC1COc2c(cc3[nH]cc(C(=O)OCC)c(=O)c3c2Cl)O1
- Properties:
- ChEMBL ID: CHEMBL2104710
- Preferred name: QUINCARBATE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 367.79
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.85
- LogP: 2.53
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antinociceptive effect in ip dosed Mus musculus (mouse) assessed as maximum possible effect of increase in tail-flick latency by tail flick test in presence of naloxone
- Assay organism: Mus musculus
- Assay tissue: Tail
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4c4cccc(N)c4)[C@@H](C2)N(C)CC[C@]315
- Properties:
- ChEMBL ID: CHEMBL2261249
- Molecule type: Small molecule
- Molecular weight: 430.55
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 56.95
- LogP: 3.67
- Rotatable bonds: 3
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.59

## 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: COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4c4ccc(N)cc4)[C@@H](C2)N(C)CC[C@]315
- Properties:
- ChEMBL ID: CHEMBL2261248
- Molecule type: Small molecule
- Molecular weight: 430.55
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 56.95
- LogP: 3.67
- Rotatable bonds: 3
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of influenza A virus H1N1 endonuclease (1 to 204 residues) expressed in Escherichia coli BL21 (RIL) using (6-FAM)-TGGCAATATCAGCTCCACA(MGBNFQ) single-stranded DNA probe by fluorimetry
- Assay organism: Influenza A virus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=c1[nH]nc(-c2ccc(-c3nnn[nH]3)cc2)cc1O
- Properties:
- ChEMBL ID: CHEMBL3335585
- Molecule type: Small molecule
- Molecular weight: 256.23
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 120.44
- LogP: 0.32
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: N#Cc1cccc(-c2ncc(O)c(=O)[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL3335579
- Molecule type: Small molecule
- Molecular weight: 213.2
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 89.77
- LogP: 1.01
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested in vitro for cytotoxicity against MDR cell line K562R (72 hr exposure to compound)
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCNc1ccc2ncnc3c2c1C(=O)c1c(O)ccc(O)c1-3
- Properties:
- ChEMBL ID: CHEMBL119334
- Molecule type: Small molecule
- Molecular weight: 322.32
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 121.36
- LogP: 1.62
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16.83; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: CCN(CC)CCCNc1ccc2ncnc3c2c1C(=O)c1c(O)ccc(O)c1-3
- Properties:
- ChEMBL ID: CHEMBL118423
- Molecule type: Small molecule
- Molecular weight: 392.46
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 98.58
- LogP: 3.4
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to 26S proteasome non-ATPase regulatory subunit 1 in Sprague-Dawley rat heart homogenate after 15 mins by chromatographic analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Heart
- Target name: 26S proteasome non-ATPase regulatory subunit 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL121
- Preferred name: ROSIGLITAZONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.53
- LogP: 2.49
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.82

## 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: CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
- Properties:
- ChEMBL ID: CHEMBL595
- Preferred name: PIOGLITAZONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 356.45
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.29
- LogP: 3.16
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Mycolicibacterium diernhoferi
- Target type: ORGANISM
- Target organism: Mycolicibacterium diernhoferi

## Reference Molecule A
- Canonical SMILES: O=C(c1nccs1)c1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3259980
- Molecule type: Small molecule
- Molecular weight: 228.28
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.75
- LogP: 2.86
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## 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: C=C(C)/C=C/c1ccc2[nH]cc(CCO)c2c1
- Properties:
- ChEMBL ID: CHEMBL3259981
- Molecule type: Small molecule
- Molecular weight: 227.31
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 36.02
- LogP: 3.29
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CYP2D6
- Target name: Cytochrome P450 2D6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)cccc2F)(C(=O)N2CCOCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL222517
- Molecule type: Small molecule
- Molecular weight: 473.54
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 96.02
- LogP: 1.38
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.65

## 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: CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2)(C(=O)N2CCOCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL220948
- Molecule type: Small molecule
- Molecular weight: 437.56
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 96.02
- LogP: 1.1
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at human P2Y1 receptor expressed in human 1321N1 cells assessed as inhibition of ADP-induced intracellular calcium influx at 10 uM preincubated for 20 mins followed by ADP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: 1321N1
- Target name: P2Y purinoceptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C(=O)Nc2cccc(S(=O)(=O)Oc3cccc([N+](=O)[O-])c3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4756398
- Molecule type: Unknown
- Molecular weight: 412.42
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 115.61
- LogP: 3.92
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.37

## 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: Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)Oc3cccc(C#N)c3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4752357
- Molecule type: Unknown
- Molecular weight: 392.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 96.26
- LogP: 3.89
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0