jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in CF-1 mouse at 100 mg/kg, ip measured after 2 hrs by rotarod test
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C)c1OCC(=O)N[C@H]1CC[C@H](OC(=O)COc2c(C)cccc2C)CC1
- Properties:
- ChEMBL ID: CHEMBL4543410
- Molecule type: Unknown
- Molecular weight: 439.55
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.86
- LogP: 4.35
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.62

## 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: Cc1cccc(OCC(=O)N[C@H]2CC[C@H](O)CC2)c1C
- Properties:
- ChEMBL ID: CHEMBL4569078
- Molecule type: Unknown
- Molecular weight: 277.36
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 2.1
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for soluble GPIIb/IIIa captured on fibrinogen coated microtiter plate
- Target name: Integrin alpha-IIb/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](CC(=O)O)N1CC(=O)N(C)c2ccc(C#Cc3ccc(C(=N)N)cc3)cc2C1=O
- Properties:
- ChEMBL ID: CHEMBL163620
- Molecule type: Small molecule
- Molecular weight: 418.45
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 127.79
- LogP: 1.65
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: CN1C(=O)CN(CCC(=O)O)C(=O)c2cc(C#Cc3ccc(C(=N)N)cc3)ccc21
- Properties:
- ChEMBL ID: CHEMBL119148
- Molecule type: Small molecule
- Molecular weight: 404.43
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 127.79
- LogP: 1.26
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TPA-induced Epstein-Barr virus early antigen activation in Raji cells after 48 hrs
- Assay organism: Human gammaherpesvirus 4
- Assay cell type: Raji
- Target name: Human gammaherpesvirus 4
- Target type: ORGANISM
- Target organism: Human gammaherpesvirus 4

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@@]35CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL226036
- Molecule type: Small molecule
- Molecular weight: 426.73
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 8.17
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9.2; units nM; pChEMBL 8.04

## Query Molecule B
- Canonical SMILES: C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)/C=C/c5ccc(O)c(OC)c5)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL226006
- Molecule type: Small molecule
- Molecular weight: 616.93
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 10.39
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate up to 10 uM by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 2C19
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(C(=O)NCC(=O)N[C@@H](C)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL3633881
- Molecule type: Small molecule
- Molecular weight: 312.37
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: 2.3
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.86

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@H](NC(=O)CNC(=O)c1cccc(Cl)c1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3633720
- Molecule type: Small molecule
- Molecular weight: 316.79
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 2.95
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of HDAC10 using Fluor-de-Lys as substrate at 100 uM by spectrofluorometry
- Target name: Polyamine deacetylase HDAC10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC(=S)NCc1ccc(C(F)(F)F)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1834369
- Molecule type: Small molecule
- Molecular weight: 338.35
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 41.13
- LogP: 3.51
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.84

## 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: O=C(NC(=S)NCCc1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1448292
- Molecule type: Small molecule
- Molecular weight: 284.38
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 41.13
- LogP: 2.53
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Osteogenic activity in rat primary calvarial osteoblasts assessed as induction of ALP activity at 1 pM to 1 uM after 10 days by colorimetry in presence of anti-estrogen ICI-182780
- Assay organism: Rattus norvegicus
- Assay cell type: Calvarial osteoblast
- Target name: Calvarial osteoblast
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O
- Properties:
- ChEMBL ID: CHEMBL252904
- Preferred name: PRATENSEIN
- Molecule type: Small molecule
- Molecular weight: 300.27
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.13
- LogP: 2.59
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.67

## 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: O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL486625
- Preferred name: GENISTIN
- Molecule type: Small molecule
- Molecular weight: 432.38
- Heavy atoms: 31
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 170.05
- LogP: 0.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Trichophyton rubrum IFO 9185 assessed as growth inhibition at 37 degC for 48 hr
- Assay organism: Trichophyton rubrum
- Target name: Trichophyton rubrum
- Target type: ORGANISM
- Target organism: Trichophyton rubrum

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cc2ccc(OC)c(C3SC4C(=NN(C(C)C)C4c4ccc(F)cc4)N3c3ccc(Cl)cc3)c2)cc1C1SC2C(=NN(C(C)C)C2c2ccc(F)cc2)N1c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL2251677
- Molecule type: Small molecule
- Molecular weight: 976.06
- Heavy atoms: 67
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 56.14
- LogP: 13.68
- Rotatable bonds: 12
- Ring count: 10
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.12

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(Cc2ccc(OC)c(C3SC4C(=NN(Cc5ccccc5)C4c4ccc(F)cc4)N3c3ccc([N+](=O)[O-])cc3)c2)cc1C1SC2C(=NN(Cc3ccccc3)C2c2ccc(F)cc2)N1c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL2251681
- Molecule type: Unknown
- Molecular weight: 1093.25
- Heavy atoms: 79
- Hydrogen bond acceptors: 14
- TPSA: 142.42
- LogP: 13.77
- Rotatable bonds: 16
- Ring count: 12
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Plasmodium falciparum FP2 using ZFR-AMC as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 30 mins by fluorimetric analysis
- Assay organism: Plasmodium falciparum
- Target name: Falcipain 2
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: O=C(c1cc(Cl)nc2ccccc12)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL5394920
- Molecular weight: 437.33
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.33
- LogP: 5.05
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4780; units nM; pChEMBL 5.32

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(Cl)nc4ccccc34)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5395393
- Molecular weight: 472.95
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 99.68
- LogP: 2.99
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for NEK1 kinase domain
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase Nek1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
- Properties:
- ChEMBL ID: CHEMBL607707
- Preferred name: PELITINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 467.93
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.28
- LogP: 5.1
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 3900; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction in central scopolamine-induced memory defects in rat assessed as reduction in scopolamine-induced number of errors at 0.5 umol administered 10 mins after scopolamine challenge by eight-arm radial maze assay
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[n+]1ccc2c3ccccc3n(CCCCCCCCCn3c4ccccc4c4cc[n+](C)cc43)c2c1
- Properties:
- ChEMBL ID: CHEMBL1198953
- Molecule type: Small molecule
- Molecular weight: 490.7
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 17.62
- LogP: 6.98
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 2
- Fraction Csp3: 0.33
- QED: 0.15

## 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: C[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2c[n+](C)ccc21.[I-].[I-]
- Properties:
- ChEMBL ID: CHEMBL3605361
- Molecule type: Small molecule
- Molecular weight: 744.5
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 17.62
- LogP: 0.99
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4M in human liver microsomes using midazolam as substrate incubated for 15 to 45 mins in presence of NADPH
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Br.Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(F)cc(-c2ccncc2)cc1F
- Properties:
- ChEMBL ID: CHEMBL5082821
- Molecule type: Unknown
- Molecular weight: 495.33
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.52
- LogP: 6.06
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29000; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2ccncc2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.Cl
- Properties:
- ChEMBL ID: CHEMBL5093656
- Molecule type: Unknown
- Molecular weight: 428.93
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.52
- LogP: 5.94
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 4.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of p110alpha/p85alpha (unknown origin) using L-alpha-phosphatidylinositol incubated for 40 mins by ADP depletion detection based luciferase assay
- Assay organism: Homo sapiens
- Target name: PI3-kinase p110-alpha/p85-alpha
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
- Properties:
- ChEMBL ID: CHEMBL521851
- Preferred name: PICTILISIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 513.65
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 107.55
- LogP: 2.15
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: COc1cc2nc(-c3cc(OC(F)(F)F)cc(C(N)=O)c3)nc(N3CCOCC3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL3416184
- Molecule type: Small molecule
- Molecular weight: 478.43
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 109.03
- LogP: 3.15
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 7.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Melanocortin receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC1CCC(CC2CCC(N(Cc3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL237919
- Molecule type: Small molecule
- Molecular weight: 485.72
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 62.12
- LogP: 6.99
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2600; units nM; pChEMBL 5.58
- type Ki; relation =; value 8300; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: N[C@H]1CC[C@H](C[C@H]2CC[C@H](N(C/C(Cl)=C/c3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL237920
- Molecule type: Small molecule
- Molecular weight: 546.2
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 62.12
- LogP: 8.07
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against EGFR-positive human A549 cells incubated for 72 hrs and measured by CCK-8 assay
- 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)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN4CCN(C)CC4)n[nH]c3c2)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL5196326
- Molecular weight: 598.13
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 148.24
- LogP: 3.86
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3580; units nM; pChEMBL 5.45

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN(C)C)n[nH]c3c2)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL5172095
- Molecular weight: 493.96
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 139.96
- LogP: 3.95
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of DNA cleavage measured using 2 hrs UV-irradiated Escherichia coli super coiled pBR322 DNA assessed as formation of linear form 3 DNA at 100 uM by agarose gel electrophoresis
- Assay organism: Escherichia coli
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: CN(C)CCN1C(=O)c2cccc3c(-n4cc(-c5ccccc5)nn4)ccc(c23)C1=O
- Properties:
- ChEMBL ID: CHEMBL1760013
- Molecule type: Small molecule
- Molecular weight: 411.47
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 71.33
- LogP: 3.25
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.47

## 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: CCN(CC)CCN1C(=O)c2cccc3c(-n4cc(-c5ccccc5)nn4)ccc(c23)C1=O
- Properties:
- ChEMBL ID: CHEMBL1761220
- Molecule type: Small molecule
- Molecular weight: 439.52
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 71.33
- LogP: 4.03
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1