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: Binding affinity at glycine co-agonist site of rat NMDA receptor
- Assay organism: Rattus norvegicus
- Target name: Glutamate receptor ionotropic, NMDA 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(CP(=O)(O)O)c2ccc(Cl)cc2n1
- Properties:
- ChEMBL ID: CHEMBL63386
- Molecule type: Small molecule
- Molecular weight: 301.62
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 107.72
- LogP: 2.26
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 69000; units nM; pChEMBL 4.16

## Query Molecule B
- Canonical SMILES: O=P(O)(O)Cc1cc(O)nc2cc(I)ccc12
- Properties:
- ChEMBL ID: CHEMBL64819
- Molecule type: Small molecule
- Molecular weight: 365.06
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 90.65
- LogP: 2.22
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 4.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PIM-1 Biochemical Assay: The biochemical assay to measure PIM-1 activity relies on the ADP Hunter assay kit (DiscoveRx Corp., Cat. #90-0077), that determines the amount of ADP as direct product of the kinase enzyme activity.
- Target name: Serine/threonine-protein kinase pim-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC(CNc2nn3c(-c4ccc(O)cc4)nnc3c3c2N(C)CCO3)CC1
- Properties:
- ChEMBL ID: CHEMBL5767223
- Molecular weight: 409.49
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 91.05
- LogP: 2.08
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 550; units nM; pChEMBL 6.26; comment 468355

## Query Molecule B
- Canonical SMILES: CN1CCOc2c1c(NCc1ccc(F)cc1)nn1c(-c3cccc(OC(F)(F)F)c3)nnc21
- Properties:
- ChEMBL ID: CHEMBL6044154
- Molecular weight: 474.42
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 76.81
- LogP: 4.27
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MED=>50
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in ip dosed albino mouse assessed as motor impairment measured at 0.5 hrs by rotarod test
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2C(Cl)C(=O)N2NC(=O)Nc2nc3ccc(Cl)cc3s2)cc1
- Properties:
- ChEMBL ID: CHEMBL4476664
- Molecule type: Unknown
- Molecular weight: 437.31
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.56
- LogP: 4.19
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.47

## 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 MED=>50; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: CC(=O)Oc1ccccc1C1SCC(=O)N1NC(=O)Nc1nc2ccc(Cl)cc2s1
- Properties:
- ChEMBL ID: CHEMBL4435485
- Molecule type: Unknown
- Molecular weight: 462.94
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 100.63
- LogP: 4.19
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Streptococcus pyogenes CN10 up to 200 ug/ml
- Assay organism: Streptococcus pyogenes
- Target name: Streptococcus pyogenes
- Target type: ORGANISM
- Target organism: Streptococcus pyogenes

## Reference Molecule A
- Canonical SMILES: CCNC1=NC(=O)C(Cc2c[nH]c3ccccc23)S1
- Properties:
- ChEMBL ID: CHEMBL3247548
- Molecule type: Small molecule
- Molecular weight: 273.36
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.25
- LogP: 2.32
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.9

## 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: CNC1=NC(=O)[C@@H]([C@@H](C)c2c[nH]c3ccccc23)S1
- Properties:
- ChEMBL ID: CHEMBL3247564
- Molecule type: Small molecule
- Molecular weight: 273.36
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.25
- LogP: 2.49
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: 23132-87
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CSSCC(=O)Nc2nc(nc(-c3ccccc3)n2)NC(=O)CSSCC(=O)Nc2nc(nc(-c3ccccc3)n2)N1
- Properties:
- ChEMBL ID: CHEMBL567922
- Molecule type: Small molecule
- Molecular weight: 666.8
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 193.74
- LogP: 3.62
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.23

## 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
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1CCSCCC(=O)Nc2nc(nc(-c3ccccc3)n2)NC(=O)CCSCCC(=O)Nc2nc(nc(-c3ccccc3)n2)N1
- Properties:
- ChEMBL ID: CHEMBL568743
- Molecule type: Small molecule
- Molecular weight: 658.77
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 193.74
- LogP: 3.89
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity against Swiss mouse at 30 to 300 mg/kg, ip after 4 hrs by rotarod ataxia test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1=CC(=O)[N-]S(=O)(=O)O1.[K+]
- Properties:
- ChEMBL ID: CHEMBL1351474
- Preferred name: ACESULFAME POTASSIUM
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 201.24
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 74.54
- LogP: -2.93
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.39

## 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: O=C1NS(=O)(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL310671
- Preferred name: SACCHARIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 183.19
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.24
- LogP: 0.12
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of N-terminal his-tagged full length human recombinant BTK PH domain expressed in baculovirus infected Sf9 insect cells at 100 uM by ADP-glo luminescence assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Tyrosine-protein kinase BTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O[C@@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3818018
- Molecule type: Small molecule
- Molecular weight: 584.77
- Heavy atoms: 39
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 180.05
- LogP: 2.86
- Rotatable bonds: 23
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.07

## 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: O.O=C(O)C(F)(F)F.O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc5nc[nH]c5cc4nc3-c3ccccc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3819449
- Molecule type: Small molecule
- Molecular weight: 683.69
- Heavy atoms: 50
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 164.29
- LogP: 6.13
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to EP2 receptor
- Target name: Prostaglandin E2 receptor EP2 subtype
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CC[C@H]1CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL484778
- Molecule type: Small molecule
- Molecular weight: 435.38
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.12
- LogP: 6.58
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7323; units nM; pChEMBL 5.13

## Query Molecule B
- Canonical SMILES: CC(C)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CC[C@@H]1CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL483991
- Molecule type: Small molecule
- Molecular weight: 435.38
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.12
- LogP: 6.58
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of dopamine D2 receptor
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1[nH]c(-c2ccccc2)cc1C(=O)NCCCN1CCN(c2cccc(Cl)c2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL1086626
- Molecule type: Small molecule
- Molecular weight: 471.43
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 51.37
- LogP: 5.24
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1071; units nM; pChEMBL 5.97

## Query Molecule B
- Canonical SMILES: Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1C
- Properties:
- ChEMBL ID: CHEMBL1086754
- Molecule type: Small molecule
- Molecular weight: 485.46
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.51
- LogP: 5.25
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production by competition protein binding assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A2b
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2cn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
- Properties:
- ChEMBL ID: CHEMBL1935745
- Molecule type: Small molecule
- Molecular weight: 344.38
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 87.17
- LogP: 3.16
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 46; units nM; pChEMBL 7.34

## Query Molecule B
- Canonical SMILES: CCCn1ncc2nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc3c21
- Properties:
- ChEMBL ID: CHEMBL1935757
- Molecule type: Small molecule
- Molecular weight: 432.44
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 124.4
- LogP: 3.8
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Oxytocin Receptor Antagonist Assay: This assay was performed in CHEM-1 cells expressing the human Oxytocin Receptor (hOTR) to determine the inhibitory effect of the compounds of the invention on the human Oxytocin receptor. Oxytocin evokes an increase in intracellular calcium in CHEM-1-hOTR cells which is measured in a fluorescence assay on the FLIPRTETRA using calcium sensitive dyes. Test compounds were assessed for their ability to affect the magnitude of the response to oxytocin, with antagonists showing a concentration-dependent reduction in the oxytocin-mediated fluorescence. Compounds displaying potency at the vasopressin V1a receptor of <100 nM were progressed to selectivity testing against hOTR and were tested in triplicate in a 10-point, 1:3 dilution series starting at a nominal concentration of 3 μM in the assay.CHEM-1-hOTR ready was used to assay frozen cells (Eurofins #HTS090RTA) which are supplied with a proprietary Media Component.
- Assay organism: Homo sapiens
- Target name: Oxytocin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)N1Cc2cc(Cl)ccc2-n2c(C3CC4(C3)CN(c3ccc(F)cn3)C4)nnc2C1C
- Properties:
- ChEMBL ID: CHEMBL5952089
- Molecular weight: 482.95
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 76.38
- LogP: 4.48
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 750; units nM; pChEMBL 6.12; comment 1113909
- type IC50; relation =; value 750; units nM; pChEMBL 6.12; comment 1113917

## Query Molecule B
- Canonical SMILES: O=C(OC(CF)CF)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2ccc(F)cn2)C3)C1
- Properties:
- ChEMBL ID: CHEMBL5798429
- Molecular weight: 532.95
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 76.38
- LogP: 4.6
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FLAG-tagged full-length human recombinant HDAC1 expressed in HEK293F cells using acetyl-lysine containing peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293F
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC(=O)O3)nc1
- Properties:
- ChEMBL ID: CHEMBL3286735
- Molecule type: Small molecule
- Molecular weight: 443.51
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 109.58
- LogP: 3.66
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.53

## 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 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: Cc1csc(-c2ccc(N)c(NC(=O)c3ccc(N4CCC5(CC4)CNC(=O)O5)nc3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL3286734
- Molecule type: Small molecule
- Molecular weight: 463.56
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 109.58
- LogP: 4.03
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Bacterial Biotransformation
- Label type: binary
- Binary semantics: metabolized
- Assay description: The drug is tested on Bacteroides xylanisolvens strain: DSM18836 for biotransformation. The drug concentrations were measured before and after a 12-h incubation by liquid-chromatography-coupled mass spectrometry (LC–MS)
- Assay organism: Bacteroides xylanisolvens
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12
- Properties:
- ChEMBL ID: CHEMBL1505
- Preferred name: ALMOTRIPTAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 335.47
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 56.41
- LogP: 2.2
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: metabolized label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Bacterial Biotransformation; text Compound NOT metabolized; comment The Percentage Of Consumption Of The Drug Almotriptan I.E. 0 % Is Lower Than The Drug Adaptive Fc Threshold 20%. No Significant Biotransformation Is Detected.

## Query Molecule B
- Canonical SMILES: CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL49080
- Preferred name: CLENBUTEROL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 277.19
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 58.28
- LogP: 3
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human MOR expressed in CHO cell membranes after 60 mins by [35S]GTP-gamma-S binding assay
- 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: CN(C)C[C@H]1CCCC[C@]1(O)c1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL1400
- Preferred name: O-DESMETHYL TRAMADOL
- Molecule type: Small molecule
- Molecular weight: 249.35
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 2.33
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL1066
- Preferred name: (R,R)-TRAMADOL
- Molecule type: Small molecule
- Molecular weight: 263.38
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 2.63
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Histone-arginine methyltransferase CARM1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NCC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL5202088
- Molecular weight: 636.67
- Heavy atoms: 46
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 12
- TPSA: 254.88
- LogP: 0.78
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 252; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: CNCCN1CC[C@@H](NC(=O)c2ccc3c(Nc4ccc(CN)cc4)ncnc3c2)C1
- Properties:
- ChEMBL ID: CHEMBL5633779
- Molecular weight: 419.53
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 108.2
- LogP: 1.86
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 4.6