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]-N-methylspiperone from recombinant human D2 receptor stably expressed in fibroblast cell membranes measured after 90 mins by microbeta scintillation counting method
- Assay organism: Homo sapiens
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1c1cc(Cl)ccc1OC.Cl
- Properties:
- ChEMBL ID: CHEMBL4578364
- Molecule type: Unknown
- Molecular weight: 507.53
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 43.18
- LogP: 6.17
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.23

## 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 Ki; relation =; value 238; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: COc1ccc(F)cc1C1CC1CN(C)CCCSc1nnc(-c2ccccc2)n1C.Cl
- Properties:
- ChEMBL ID: CHEMBL4514800
- Molecule type: Unknown
- Molecular weight: 477.05
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 43.18
- LogP: 5.27
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HIV-1 3B harboring RT K103N and Y181C mutant infected in human MT4 cells assessed as inhibition of virus-induced syncytium formation after 5 days by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=C(CSc1ncnn1-c1ccc(Cl)cc1Cl)Nc1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL1830848
- Molecule type: Small molecule
- Molecular weight: 413.72
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.81
- LogP: 4.96
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.6

## 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=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: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of VEGFR2
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1cc(/C=C(\C#N)C(=O)NCCCc2ccccc2)cc(C(C)C)c1O
- Properties:
- ChEMBL ID: CHEMBL261508
- Molecule type: Small molecule
- Molecular weight: 390.53
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 73.12
- LogP: 5.29
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: N#CCCc1ccc2c(c1)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2
- Properties:
- ChEMBL ID: CHEMBL260138
- Preferred name: ALSTERPAULLONE 2
- Molecule type: Small molecule
- Molecular weight: 346.35
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 111.82
- LogP: 3.69
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescence based assay
- Assay organism: Homo sapiens
- Target name: Bifunctional epoxide hydrolase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C#Cc1cccc(C(=O)NCc2ccc(F)cc2C(F)(F)F)c1)N(O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4746074
- Molecule type: Unknown
- Molecular weight: 423.37
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 95.66
- LogP: 3.28
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29; units nM; pChEMBL 7.54

## Query Molecule B
- Canonical SMILES: O=C(Cc1ccc(Oc2nc3ccccc3s2)cc1F)NCCc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4529780
- Molecule type: Unknown
- Molecular weight: 424.47
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 51.22
- LogP: 5.27
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of NBD-Toc from human recombinant alphaTTP
- Assay organism: Homo sapiens
- Target name: Alpha-tocopherol transfer protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
- Properties:
- ChEMBL ID: CHEMBL47
- Preferred name: ALPHA-TOCOPHEROL
- Molecule type: Small molecule
- Molecular weight: 430.72
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 8.84
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.36

## 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 Kd; relation =; value 2420; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)OCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)O2
- Properties:
- ChEMBL ID: CHEMBL391747
- Molecule type: Small molecule
- Molecular weight: 532.57
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 152.1
- LogP: 2.87
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Inosine-5'-monophosphate dehydrogenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1csc(C[C@@H]2O[C@H](CNS(=O)(=O)CS(=O)(=O)NC[C@H]3O[C@@H](n4cnc5ncnc(N)c54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
- Properties:
- ChEMBL ID: CHEMBL246969
- Molecule type: Small molecule
- Molecular weight: 679.72
- Heavy atoms: 44
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 17
- TPSA: 317.32
- LogP: -4.89
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.09

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23600; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: CCc1c(C)c2c(c(O)c1C/C=C(\C)CP(=O)(O)O)C(=O)OC2
- Properties:
- ChEMBL ID: CHEMBL428633
- Molecule type: Small molecule
- Molecular weight: 340.31
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 104.06
- LogP: 2.6
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 7.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal His-tagged Mycobacterium tuberculosis MurE expressed in Escherichia coli BL21 (DE3) cells using UDP-GlcNAc as initial substrate pretreated with compound for 15 mins followed by substrate addition measured after 30 mins in presence of ATP by phosphate release based assay relative to control
- Assay organism: Mycobacterium tuberculosis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1c(O)c2c3c(c1OC)CCN[C@H]3Cc1cc3c(cc1-2)OCO3.Cl
- Properties:
- ChEMBL ID: CHEMBL5171404
- Molecular weight: 377.82
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 69.18
- LogP: 2.97
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.84

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 61600; units nM; pChEMBL 4.21

## Query Molecule B
- Canonical SMILES: CCCCCCCCC/C=C\CCCC1CC(=O)c2ccccc2N1C
- Properties:
- ChEMBL ID: CHEMBL5199406
- Molecular weight: 355.57
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 6.95
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in human neutrophils assessed as inhibition of FMLP/CB-induced elastase release
- Assay organism: Homo sapiens
- Assay cell type: Neutrophil
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COC(=O)CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)C[C@H]2OC4(C[C@@H](C)[C@@H]2[C@@]1(C)CC3)OC(=O)C(C)=C4C
- Properties:
- ChEMBL ID: CHEMBL3741257
- Molecule type: Small molecule
- Molecular weight: 582.78
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 88.13
- LogP: 6.84
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.16

## 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: CC1=C(C)C2(C[C@@H](C)[C@H]3[C@@H](C[C@@]4(C)C5=C(CC[C@]34C)[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC5)O2)OC1=O
- Properties:
- ChEMBL ID: CHEMBL3740553
- Molecule type: Small molecule
- Molecular weight: 482.71
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 6.72
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Assay description: The Compound was tested in vivo for DOPA accumulation in hemispheres (cortex) against reserpine-pretreated rats;I= inactive at the highest dose tested (50).
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)C1CCc2ccc3[nH]cc(C(C)=O)c3c2C1
- Properties:
- ChEMBL ID: CHEMBL71395
- Molecule type: Small molecule
- Molecular weight: 312.46
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 36.1
- LogP: 4.35
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.81

## 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 ED50; units umol.kg-1; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCN(CCC)C1CCc2ccc3c(c2C1)N(C=O)CC3
- Properties:
- ChEMBL ID: CHEMBL68523
- Molecule type: Small molecule
- Molecular weight: 300.45
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 3.18
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Serotonin 2 (5-HT2) receptor
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1(C#CC(O)(c2ccccc2)c2ccncc2)CN2CCC1CC2
- Properties:
- ChEMBL ID: CHEMBL201933
- Molecule type: Small molecule
- Molecular weight: 348.45
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 45.59
- LogP: 2.43
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.87

## 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: CO[C@]1(C#CC(O)(c2ccccc2)c2ccccc2)CN2CCC1CC2
- Properties:
- ChEMBL ID: CHEMBL381623
- Molecule type: Small molecule
- Molecular weight: 347.46
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 3.04
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HCT-116 cells assessed as downregulation of NUDT15 gene expression at 10 to 500 nM incubated for 6 to 48 hrs by RNA analysis
- 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: CCc1ccc(-c2c3c(nc4cc5c(cc24)OCO5)-c2cc4c(c(=O)n2C3)COC(=O)[C@]4(O)CC)cc1
- Properties:
- ChEMBL ID: CHEMBL5414455
- Molecular weight: 496.52
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.88
- LogP: 4.04
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.38

## 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: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4
- Properties:
- ChEMBL ID: CHEMBL307794
- Molecule type: Small molecule
- Molecular weight: 392.37
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.88
- LogP: 1.81
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity in human HEK293 cells assessed as reduction in cell viability at 0.5 uM incubated up to 72 hrs relative to chloramphenicol
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
- Properties:
- ChEMBL ID: CHEMBL1136
- Preferred name: TELITHROMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 812.02
- Heavy atoms: 58
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 13
- TPSA: 171.85
- LogP: 4.93
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.18

## 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: O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL8
- Preferred name: CIPROFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 331.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.57
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-IABN from human D3 receptor transfected in human HEK 293 cells by gamma-counting
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(C(=O)NC/C=C/CN2CCN(c3ccccc3OCCF)CC2)cc1.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1689008
- Molecule type: Small molecule
- Molecular weight: 530.6
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 122.65
- LogP: 2.36
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3.6; units nM; pChEMBL 8.44

## Query Molecule B
- Canonical SMILES: O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(OCCOCCOCCF)cc1.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1689007
- Molecule type: Small molecule
- Molecular weight: 639.69
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 147.1
- LogP: 2.9
- Rotatable bonds: 19
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 8.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4 in human liver microsomes
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]([C@@H](c1ccc(Nc2nc3ccccc3s2)cc1)n1ccnc1)N(C)C
- Properties:
- ChEMBL ID: CHEMBL517438
- Molecule type: Small molecule
- Molecular weight: 377.52
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 45.98
- LogP: 4.78
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 350; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1cncn1
- Properties:
- ChEMBL ID: CHEMBL1831092
- Molecule type: Small molecule
- Molecular weight: 400.48
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.04
- LogP: 4.96
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 6.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human CCRF-CEM cells assessed as inhibition of cell growth incubated for 72 hrs by resazurin dye based assay
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(O)c2[nH]cc(Cc3ccccc3Cl)c2n1
- Properties:
- ChEMBL ID: CHEMBL81966
- Molecule type: Small molecule
- Molecular weight: 274.71
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.82
- LogP: 2.49
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.67

## 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 IC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: Nc1nc(O)c2[nH]cc(Cc3ccc(Cl)c(Cl)c3)c2n1
- Properties:
- ChEMBL ID: CHEMBL160043
- Molecule type: Small molecule
- Molecular weight: 309.16
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.82
- LogP: 3.14
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.4