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 CD74-ROS1 L2026M mutant expressed in mouse BaF3 cells assessed as inhibition of phosphorylated ROS1 incubated for 1 hr by ELISA analysis
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL1230609
- Preferred name: FORETINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 632.66
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 111.25
- LogP: 5.77
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9.9; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL2403108
- Preferred name: CERITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 558.15
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 105.24
- LogP: 6.36
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antibacterial activity against wild type Escherichia coli assessed as reduction in bacterial growth inhibition incubated for 24 hrs by broth microdilution method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccccc1-c1ccc(N2C[C@H](CO)OC2=O)cc1F
- Properties:
- ChEMBL ID: CHEMBL5173025
- Molecular weight: 345.33
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.07
- LogP: 2.6
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23000; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: O=C1O[C@@H](CO)CN1c1ccc(-c2ccccc2OC(F)(F)F)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL5185676
- Molecular weight: 371.29
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59
- LogP: 3.71
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required for the in vitro inhibitory activity against human enzyme, trypsin cleavage of the chromogenic substrate
- Target name: Serine protease 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1c(CCc2ccccc2)ccn(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)c1=O
- Properties:
- ChEMBL ID: CHEMBL171122
- Molecule type: Small molecule
- Molecular weight: 454.53
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 153.54
- LogP: 0.38
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1220; units nM; pChEMBL 5.91

## Query Molecule B
- Canonical SMILES: N=C(N)N1CCC[C@H](NC(=O)Cn2ccc(CCc3ccccc3)c(NS(=O)(=O)c3ccccc3)c2=O)C1O
- Properties:
- ChEMBL ID: CHEMBL174431
- Molecule type: Small molecule
- Molecular weight: 552.66
- Heavy atoms: 39
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 170.61
- LogP: 1.23
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 6.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity evaluated by ability to displace [3H]Ro-151788 from recombinant human Gamma-aminobutyric acid A receptor alpha-1-beta-2-gamma-2 expressed in L(tk-)cells
- Target name: GABA-A receptor; alpha-1/beta-2/gamma-2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)[C@@H]1C[C@@H](C(=O)OCC)CN(C(=O)C(=O)c2c[nH]c3ccccc23)C1
- Properties:
- ChEMBL ID: CHEMBL284418
- Molecule type: Small molecule
- Molecular weight: 400.43
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 105.77
- LogP: 1.94
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: O=C(C(=O)N1CCCC(C(=O)OCc2ccccc2)C1)c1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL282740
- Molecule type: Small molecule
- Molecular weight: 390.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 79.47
- LogP: 3.33
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-inflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced prostaglandin E2 production incubated for 48 hrs by ELISA method
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)O[C@@H]2C[C@H](C)[C@]34O[C@H]3C[C@@](C)(O)[C@@H]4C[C@H]12
- Properties:
- ChEMBL ID: CHEMBL3593380
- Molecule type: Small molecule
- Molecular weight: 264.32
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.06
- LogP: 1.42
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.41

## 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: C=C1C(=O)O[C@@H]2C[C@H](C)C3=CC[C@@](C)(O)[C@@H]3C[C@H]12
- Properties:
- ChEMBL ID: CHEMBL3593379
- Molecule type: Small molecule
- Molecular weight: 248.32
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 2.21
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for in vitro cytotoxic activity against human HL-60 leukemia cell line
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C[C@](C)(CO)OC1=O
- Properties:
- ChEMBL ID: CHEMBL15189
- Molecule type: Small molecule
- Molecular weight: 142.15
- Heavy atoms: 10
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 0.24
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 51300; units nM; pChEMBL 4.29

## Query Molecule B
- Canonical SMILES: C=C1C[C@H]([C@@H](O)CCC)OC1=O
- Properties:
- ChEMBL ID: CHEMBL15256
- Molecule type: Small molecule
- Molecular weight: 170.21
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 1.02
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human EKVX cells assessed as cell growth at 10 uM after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: EKVX
- Target name: EKVX
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1cc(=O)oc2cc(OCC(=O)n3nc(C)cc3C)ccc12
- Properties:
- ChEMBL ID: CHEMBL1242343
- Molecule type: Small molecule
- Molecular weight: 340.38
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 74.33
- LogP: 3.28
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.67

## 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: Cc1c(OCc2nnc(S)o2)ccc2c(-c3ccccc3)cc(=O)oc12
- Properties:
- ChEMBL ID: CHEMBL1241995
- Molecule type: Small molecule
- Molecular weight: 366.4
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 78.36
- LogP: 4.02
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HL60 cells at 10 ug/mL
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5C[C@@H]6OC(CC[C@H](C)CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)=C(C)[C@@H]6[C@@]5(C)CC[C@@H]43)C2)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL526870
- Molecule type: Small molecule
- Molecular weight: 1235.37
- Heavy atoms: 86
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 27
- TPSA: 411.05
- LogP: -2.64
- Rotatable bonds: 18
- Ring count: 10
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.05

## 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: CO[C@]1(CC[C@H](C)CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL505276
- Molecule type: Small molecule
- Molecular weight: 1387.52
- Heavy atoms: 96
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 32
- TPSA: 493.36
- LogP: -5.68
- Rotatable bonds: 21
- Ring count: 11
- Formal charge: 0
- Fraction Csp3: 0.97
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Plasmodium falciparum GluPho
- Assay organism: Plasmodium falciparum
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CO[C@H]1O[C@H](CS(=O)(=O)CCCNC(=N)N)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4172694
- Molecule type: Small molecule
- Molecular weight: 341.39
- Heavy atoms: 22
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 175.19
- LogP: -3.27
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 42900; units nM; pChEMBL 4.37

## Query Molecule B
- Canonical SMILES: CO[C@H]1O[C@H](CS(=O)(=O)CCC#N)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4169301
- Molecule type: Small molecule
- Molecular weight: 295.31
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 137.08
- LogP: -2.23
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant HIV1 reverse transcriptase using poly rA:dT as template/primer after 1 hr by ELISA
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cc(C#N)cc(C)c1Oc1cc(NC2CCN(Cc3ccncc3)CC2)nc(Nc2ccc(C#N)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL3094524
- Molecule type: Small molecule
- Molecular weight: 530.64
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 122.78
- LogP: 5.84
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.29

## 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 IC50; relation =; value 33000; units nM; pChEMBL 4.48

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
- Properties:
- ChEMBL ID: CHEMBL223228
- Preferred name: EFAVIRENZ
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.68
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 4.07
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV-1 reverse transcriptase assessed as reduction in biotin-duTP incorporation using biotin-labeled dUTP and hybrid poly(A)-oligo (dT)15 template primer after 2 hrs by ELISA
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
- Properties:
- ChEMBL ID: CHEMBL57
- Preferred name: NEVIRAPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 266.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.12
- LogP: 2.65
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8780; units nM; pChEMBL 5.06

## Query Molecule B
- Canonical SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
- Properties:
- ChEMBL ID: CHEMBL308954
- Preferred name: ETRAVIRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 435.29
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.64
- LogP: 4.72
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GABA uptake into crude synaptosomes prepared from adult rat brain
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN[C@@H]1CCCc2onc(O)c21
- Properties:
- ChEMBL ID: CHEMBL346444
- Molecule type: Small molecule
- Molecular weight: 168.2
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.29
- LogP: 0.98
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39000; units nM; pChEMBL 4.41

## Query Molecule B
- Canonical SMILES: O=C(O)C1=CCCNC1
- Properties:
- ChEMBL ID: CHEMBL76768
- Preferred name: GUVACINE
- Molecule type: Small molecule
- Molecular weight: 127.14
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: -0.01
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in cynomolgus monkey cerebellum after 5 mins by PET imaging analysis
- Assay organism: Macaca fascicularis
- Assay tissue: Cerebellum
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: [11CH3]c1ccc(O)cc1C[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3400971
- Molecule type: Small molecule
- Molecular weight: 194.22
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.55
- LogP: 0.66
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.66

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: N[C@@H](Cc1cc(O)c(O)cc1[18F])C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3400972
- Preferred name: FLUORODOPA F 18
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 214.18
- Heavy atoms: 15
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 103.78
- LogP: 0.19
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at the mutant MC4R F184L expressed in HEK293 cells by cAMP accumulation
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Melanocortin receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
- Properties:
- ChEMBL ID: CHEMBL339053
- Molecule type: Small molecule
- Molecular weight: 589.18
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.15
- LogP: 4.56
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 8.5; units nM; pChEMBL 8.07

## Query Molecule B
- Canonical SMILES: CN(C)[C@H]1C[C@@H](C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)[C@H](c2ccc(Cl)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL380691
- Molecule type: Small molecule
- Molecular weight: 498.12
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 54.26
- LogP: 5.24
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nn3c(N)nc4ccccc4n3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL235075
- Molecule type: Small molecule
- Molecular weight: 307.31
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 86.92
- LogP: 1.6
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: Nc1nc2ccccc2n2c(=O)c(-c3ccccc3)nn12
- Properties:
- ChEMBL ID: CHEMBL236958
- Molecule type: Small molecule
- Molecular weight: 277.29
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.69
- LogP: 1.59
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.87