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: Inhibitory activity against beta-galactosidase in bovine liver
- Assay organism: Bos taurus
- Assay tissue: Liver
- Target name: Beta-galactosidase
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCNC1CC(C)C(O)C(O)C1O
- Properties:
- ChEMBL ID: CHEMBL314757
- Molecule type: Small molecule
- Molecular weight: 273.42
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 72.72
- LogP: 1.43
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: CC1CC(NCCCCc2ccccc2)C(O)C(O)C1O
- Properties:
- ChEMBL ID: CHEMBL324840
- Molecule type: Small molecule
- Molecular weight: 293.41
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 72.72
- LogP: 1.09
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human neutrophils gelatinase B after 30 mins by fluorescence plate reader
- Assay organism: Homo sapiens
- Target name: Matrix metalloproteinase-9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc2c(c1O)C(c1c(O)cc(O)c3c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C3)[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O2
- Properties:
- ChEMBL ID: CHEMBL592228
- Molecule type: Small molecule
- Molecular weight: 866.78
- Heavy atoms: 63
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 18
- TPSA: 331.14
- LogP: 4.44
- Rotatable bonds: 5
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2300; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL790
- Preferred name: CHLORHEXIDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 505.46
- Heavy atoms: 34
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 4
- TPSA: 167.58
- LogP: 4.18
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human TAS2R46 expressed in human BEAS2B cells assessed as antiinflammatory activity by measuring reduction in PMA-induced iNOS mRNA level at 1 uM incubated for 18 hrs by qRT-PCR analysis
- Assay organism: Homo sapiens
- Target name: Taste receptor type 2 member 46
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C2C=C([C@H](C)C(=O)OCCc3ccccc3)CC[C@](C)(O)[C@@H]2[C@H]2[C@@H]3CC4(C)O[C@@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6C4([C@@H]35)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4642192
- Molecule type: Unknown
- Molecular weight: 600.8
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.06
- LogP: 6.21
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.4

## 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=C2C=C(C(C)NC(=O)N=[N+]=[N-])CC[C@](C)(O)[C@@H]2[C@H]2[C@@H]3CC4(C)O[C@@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6C4([C@@H]35)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4646364
- Molecule type: Unknown
- Molecular weight: 536.67
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 133.62
- LogP: 5.2
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human A549/ATCC cells by SRB method
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2C1CCCCCC1
- Properties:
- ChEMBL ID: CHEMBL562866
- Molecule type: Small molecule
- Molecular weight: 460.53
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.65
- LogP: 4.22
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL84
- Preferred name: TOPOTECAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 421.45
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 104.89
- LogP: 1.85
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant VEGFR2
- Assay organism: Homo sapiens
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2cc3nnnc(Cl)c3[se]2)cc1
- Properties:
- ChEMBL ID: CHEMBL2377476
- Molecule type: Small molecule
- Molecular weight: 308.63
- Heavy atoms: 17
- Hydrogen bond acceptors: 3
- TPSA: 38.67
- LogP: 2.71
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15848.93; units nM; pChEMBL 4.8
- type IC50; relation =; value 16700; units nM; pChEMBL 4.78

## Query Molecule B
- Canonical SMILES: Clc1ccc(-c2cc3nnnc(Cl)c3[se]2)cc1
- Properties:
- ChEMBL ID: CHEMBL2377479
- Molecule type: Small molecule
- Molecular weight: 329.05
- Heavy atoms: 17
- Hydrogen bond acceptors: 3
- TPSA: 38.67
- LogP: 3.06
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse BaF3 cells harboring Tpr-Met fusion protein F1200L mutant assessed as inhibition of cell proliferation incubated for 72 hrs by CCK-8 assay
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: BaF3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1NCCCCn2cc(cn2)-c2cnc3ccc(cc3c2)CCn2nc(ccc2=O)-c2ccc1c(C(F)(F)F)c2
- Properties:
- ChEMBL ID: CHEMBL5181396
- Molecular weight: 558.56
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 94.7
- LogP: 5.11
- Rotatable bonds: 0
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.2; units nM; pChEMBL 8.38

## Query Molecule B
- Canonical SMILES: CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3402762
- Preferred name: TEPOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 492.58
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 96.93
- LogP: 4.01
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against fluconazole-resistant Candida glabrata 8535 assessed as fungal growth inhibition incubated for 48 hrs by microplate reader assay
- Assay organism: Nakaseomyces glabratus
- Target name: Nakaseomyces glabratus
- Target type: ORGANISM
- Target organism: Nakaseomyces glabratus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=S)NNC(=O)CC#N)cc1
- Properties:
- ChEMBL ID: CHEMBL5406020
- Molecular weight: 248.31
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 76.95
- LogP: 1.23
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.54

## 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: N#CCC(=O)NNC(=S)Nc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5415313
- Molecular weight: 268.73
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 76.95
- LogP: 1.57
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]raclopride binding to Dopamine receptor D2 of rat striatum membranes
- Assay organism: Rattus norvegicus
- Assay tissue: Striatum
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cl.O[C@H](COc1ccccc1)CN1CCC(c2ccc(Oc3ccccc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL554420
- Molecule type: Small molecule
- Molecular weight: 439.98
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 5.52
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.5

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4340; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: Cl.O[C@@H](COc1ccccc1)CN1CCC(c2ccc(Oc3ccccc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL554228
- Molecule type: Small molecule
- Molecular weight: 439.98
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 5.52
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human VCaP cells assessed as cell viability by WST-8 assay
- Assay organism: Homo sapiens
- Assay cell type: VCaP
- Target name: VCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2ccc(C(=O)N[C@H]3CC[C@H](N(C)c4ccc(C#N)c(Cl)c4)CC3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4861621
- Molecule type: Unknown
- Molecular weight: 466.03
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 62.61
- LogP: 4.14
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.72

## 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 61; units nM; pChEMBL 7.21

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3ccc(N4CCN(CC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)CC2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4846253
- Molecule type: Unknown
- Molecular weight: 792.34
- Heavy atoms: 57
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 155.39
- LogP: 4.77
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 8.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability measured after 48 hrs by AlamarBlue assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NC(=O)c5cccc(C)c5[N+](=O)[O-])cc4)nc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4855678
- Molecule type: Unknown
- Molecular weight: 558.57
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 153.67
- LogP: 5.77
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.18

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4400; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Br)cc4)ccc3o2)cc1)c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL3979736
- Molecule type: Small molecule
- Molecular weight: 663.37
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 118.37
- LogP: 6.62
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human GST-tagged TYK2 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
- Assay organism: Homo sapiens
- Target name: Non-receptor tyrosine-protein kinase TYK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2nn(C3CCCN(C(=O)CC#N)C3)c3ncnc(N)c23)cn1
- Properties:
- ChEMBL ID: CHEMBL4248202
- Molecule type: Small molecule
- Molecular weight: 365.4
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 131.54
- LogP: 0.89
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2427.4; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: C=CC(=O)N1CCC(n2nc(-c3cnn(C)c3)c3c(N)ncnc32)C1
- Properties:
- ChEMBL ID: CHEMBL4249310
- Molecule type: Small molecule
- Molecular weight: 338.38
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 107.75
- LogP: 0.77
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Ctrl
- Label type: binary
- Binary semantics: activity
- Target name: Beta-1 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL4755229
- Molecule type: Unknown
- Molecular weight: 558.04
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 130.92
- LogP: 2.16
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.43

## 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 % Ctrl; relation =; value 100; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@@H]1C[C@H](C)CN(c2ncc(Cl)c(Nc3ccc4c(c3)cc(OC(C)(C)C(=O)O)c(=O)n4C)n2)C1
- Properties:
- ChEMBL ID: CHEMBL5303444
- Molecular weight: 500
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 109.58
- LogP: 4.45
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at histamine H2 receptor (unknown origin) by PDSP assay
- Assay organism: Homo sapiens
- Target name: Histamine H2 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(OCCN1CCCC1)N1c2ccccc2Sc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL481153
- Molecule type: Small molecule
- Molecular weight: 340.45
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.78
- LogP: 4.52
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 540; units nM; pChEMBL 6.27

## Query Molecule B
- Canonical SMILES: O=C(CCCc1ccccc1)N1c2ccccc2Sc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL394755
- Molecule type: Small molecule
- Molecular weight: 345.47
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 5.84
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Genotoxicity in Salmonella typhimurium by Ames test
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COC[C@]12C[C@H]1[C@@](C)(c1cc(N)cc(F)c1F)N=C(N)S2
- Properties:
- ChEMBL ID: CHEMBL4446766
- Molecule type: Unknown
- Molecular weight: 313.37
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 73.63
- LogP: 2.23
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.84

## 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(c2cc(N)cc(F)c2F)N=C(N)S[C@@]2(C(F)F)C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4533876
- Molecule type: Unknown
- Molecular weight: 319.33
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 64.4
- LogP: 2.85
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity against dopamine receptor D2 in rat corpus striatal tissue using [3H]spiperone as radioligand; IA-Inactive
- Assay tissue: Striatum
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2n[s+]([O-])c3ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL113386
- Molecule type: Small molecule
- Molecular weight: 456.61
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 79.81
- LogP: 3.57
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.38

## 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; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: c1ccc2c(N3CCNCC3)nsc2c1
- Properties:
- ChEMBL ID: CHEMBL1154
- Preferred name: BENZISOTHIAZOLE-3-YL-PIPERAZINE
- Molecule type: Small molecule
- Molecular weight: 219.31
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 28.16
- LogP: 1.71
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 0