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 human ERG channel
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1cccc(OC(c2cccnc2)C2CCNCC2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL559456
- Molecule type: Small molecule
- Molecular weight: 337.25
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 34.15
- LogP: 4.51
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5180; units nM; pChEMBL 5.29
- type IC50; relation =; value 1970; units nM; pChEMBL 5.71

## Query Molecule B
- Canonical SMILES: Clc1cccc(OC(c2ccccc2)C2CCNCC2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL541226
- Molecule type: Small molecule
- Molecular weight: 336.26
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 5.11
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human HDAC3/NCOR1 complex expressed in insect cells assessed as residual enzyme activity preincubated for 1 hr followed by addition of fluorogenic Ac-LGK-ac-AMC as substrate for 30 mins by fluorescence analysis
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 3/NCoR1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL99
- Preferred name: TRICHOSTATIN
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 302.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.64
- LogP: 2.58
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.54; units nM; pChEMBL 9.27

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL113537
- Molecule type: Small molecule
- Molecular weight: 301.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.17
- LogP: 4.1
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of topoisomerase 1 (unknown origin) assessed as relaxation of supercoiled plasmid pBR322 DNA at 100 uM preincubated for 20 mins followed by pBR322 DNA addition and measured after 30 mins by agarose gel electrophoresis analysis
- Assay organism: Homo sapiens
- Target name: DNA topoisomerase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CSSCCOC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)NCC(=O)N[C@@H](CSSCCOC(=O)O[C@]1(CC)C(=O)OCC2=C1C=C1c3nc4ccccc4cc3NC1C2=O)C(=O)NC(=O)C[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL5171913
- Molecular weight: 4386.97
- Heavy atoms: 310
- Hydrogen bond donors: 57
- Hydrogen bond acceptors: 66
- TPSA: 1739.29
- LogP: -10.67
- Rotatable bonds: 125
- Ring count: 19
- Aromatic rings: 12
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CSSCCOC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL5207830
- Molecular weight: 3776.3
- Heavy atoms: 268
- Hydrogen bond donors: 54
- Hydrogen bond acceptors: 53
- TPSA: 1577.27
- LogP: -12.82
- Rotatable bonds: 114
- Ring count: 14
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc([C@H](CCN2[C@@H]3CC[C@H]2C[C@H](n2c(C)nnc2C(C)C)C3)NC(=O)C2CCC(F)(F)CC2)s1
- Properties:
- ChEMBL ID: CHEMBL4248282
- Molecule type: Small molecule
- Molecular weight: 533.73
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.05
- LogP: 6.32
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.43

## 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 23400; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCCCC1)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL4242114
- Molecule type: Small molecule
- Molecular weight: 483.73
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.05
- LogP: 5.77
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Corticotropin-releasing factor receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)c(Nc2nc3cccc(N(CC4CC4)C4CCOCC4)c3cc2C)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL2049196
- Molecule type: Small molecule
- Molecular weight: 429.61
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 37.39
- LogP: 6.61
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: CCCN(CCC)c1cccc2nc(Nc3c(C)cc(C)cc3C)c(=O)[nH]c12
- Properties:
- ChEMBL ID: CHEMBL2049190
- Molecule type: Small molecule
- Molecular weight: 378.52
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 61.02
- LogP: 5.22
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of iNOS expression in LPS-stimulated mouse RAW264.7 cells at 10 uM after 18 hrs by Western blot 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: COc1ccc2c(c1)OC/C(=C\c1ccccc1O)C2=O
- Properties:
- ChEMBL ID: CHEMBL4127178
- Molecule type: Small molecule
- Molecular weight: 282.3
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 3.06
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.86

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: COc1cc(O)c2c(c1)OC/C(=C\c1ccccc1O)C2=O
- Properties:
- ChEMBL ID: CHEMBL4127973
- Molecule type: Small molecule
- Molecular weight: 298.29
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 2.77
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK cells
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: Sodium- and chloride-dependent GABA transporter 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(O)C1CCCNC1
- Properties:
- ChEMBL ID: CHEMBL277498
- Preferred name: NIPECOTIC ACID
- Molecule type: Small molecule
- Molecular weight: 129.16
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 0.07
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13182.57; units nM; pChEMBL 4.88

## Query Molecule B
- Canonical SMILES: COc1ccc(C(OCCNCc2ccc(F)c(O)c2F)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL472577
- Molecule type: Small molecule
- Molecular weight: 535.59
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 69.18
- LogP: 5.79
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 4.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity to human W138 cells
- Assay organism: Homo sapiens
- Assay cell type: WI-38
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCNCC(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL151997
- Molecule type: Small molecule
- Molecular weight: 267.38
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 5.06
- Rotatable bonds: 12
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.49

## 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: CCCCCCCCCCCCCc1ccncc1
- Properties:
- ChEMBL ID: CHEMBL3246095
- Molecule type: Small molecule
- Molecular weight: 261.45
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 12.89
- LogP: 5.94
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Tested for antiviral activity against HIV-1 in MT-4 cells
- 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: [N-]=[N+]=N[C@H]1C[C@H](CO)S[C@H]1n1cnc2c(Cl)ncnc21
- Properties:
- ChEMBL ID: CHEMBL156114
- Molecule type: Small molecule
- Molecular weight: 311.76
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 112.59
- LogP: 2.15
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.4

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: [N-]=[N+]=N[C@H]1C[C@H](CO)S[C@H]1n1ccc(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL348089
- Molecule type: Small molecule
- Molecular weight: 269.29
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 123.85
- LogP: 0.21
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiarrhythmic activity in anaesthetized iv dosed Wistar rat assessed as decrease in adrenaline-induced cardiac rhythm disturbance administered 15 mins before adrenaline challenge
- Assay organism: Rattus norvegicus
- Assay tissue: Heart
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C=CCNCC(O)COc1cccc2c(=O)c3ccccc3oc12.Cl
- Properties:
- ChEMBL ID: CHEMBL482396
- Molecule type: Small molecule
- Molecular weight: 361.82
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.7
- LogP: 2.88
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- 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: C=CCNCC(O)COc1ccc2c(=O)c3ccccc3oc2c1.Cl
- Properties:
- ChEMBL ID: CHEMBL481414
- Molecule type: Small molecule
- Molecular weight: 361.82
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.7
- LogP: 2.88
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for human 5-hydroxytryptamine 1D receptor
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 1D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1csc(-c2ccc3[nH]cc(CCN4CCCC4)c3c2)c1
- Properties:
- ChEMBL ID: CHEMBL353256
- Molecule type: Small molecule
- Molecular weight: 296.44
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 19.03
- LogP: 4.53
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 19; units nM; pChEMBL 7.72

## Query Molecule B
- Canonical SMILES: CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
- Properties:
- ChEMBL ID: CHEMBL128
- Preferred name: SUMATRIPTAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 295.41
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 65.2
- LogP: 1.32
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK4 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C1NC(=O)/C(=C2/CCNC(=O)c3[nH]cc(Br)c32)N1
- Properties:
- ChEMBL ID: CHEMBL4539558
- Molecule type: Unknown
- Molecular weight: 324.14
- Heavy atoms: 19
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 109.87
- LogP: 0.28
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29630; units nM; pChEMBL 4.53

## Query Molecule B
- Canonical SMILES: N=C1NC(=O)/C(=C2/CCNC(=O)c3[nH]c(Br)c(Br)c32)N1
- Properties:
- ChEMBL ID: CHEMBL4531006
- Molecule type: Unknown
- Molecular weight: 403.03
- Heavy atoms: 20
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 109.87
- LogP: 1.04
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human MC3R expressed in HEK293 cells assessed as maximal intracellular cAMP accumulation by fluorescence based analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Melanocortin receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CSCc2ccc(cc2)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5180152
- Molecular weight: 1107.38
- Heavy atoms: 78
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 12
- TPSA: 353.16
- LogP: 1.45
- Rotatable bonds: 17
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 645; units nM; pChEMBL 6.19

## Query Molecule B
- Canonical SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5203580
- Molecular weight: 1107.38
- Heavy atoms: 78
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 12
- TPSA: 353.16
- LogP: 1.45
- Rotatable bonds: 17
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 6.04
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Target name: NCI-H727
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4280071
- Molecule type: Small molecule
- Molecular weight: 792.89
- Heavy atoms: 58
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 227.28
- LogP: 3.09
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.08

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(O)[C@@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4294116
- Molecule type: Small molecule
- Molecular weight: 779.89
- Heavy atoms: 57
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 204.42
- LogP: 3.6
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to biotin-labeled 18-mer duplex DNA hairpin (unknown origin) at 40 uM after 30 mins by SPR analysis
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(OCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4077352
- Molecule type: Small molecule
- Molecular weight: 526.66
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.39
- LogP: 6.2
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.24

## 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: CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL4073986
- Molecule type: Small molecule
- Molecular weight: 450.56
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.39
- LogP: 4.63
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0