jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CC1CCC2C(CC3(Cc4ccc(F)cc4)C(=O)OC4OC5(C)CCC6C(C)CCC3C46OO5)C(=O)OC3OC4(C)CCC1C32OO4
- Properties:
- ChEMBL ID: CHEMBL348016
- Molecule type: Small molecule
- Molecular weight: 656.74
- Heavy atoms: 47
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 107.98
- LogP: 5.91
- Rotatable bonds: 4
- Ring count: 11
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2.3; units nM; pChEMBL 8.64

## Query Molecule B
- Canonical SMILES: CC1CCC2C(CSCCCCSCC3C(=O)OC4OC5(C)CCC6C(C)CCC3C46OO5)C(=O)OC3OC4(C)CCC1C32OO4
- Properties:
- ChEMBL ID: CHEMBL344793
- Molecule type: Small molecule
- Molecular weight: 682.9
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 107.98
- LogP: 6.01
- Rotatable bonds: 9
- Ring count: 10
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 8.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: In Vivo Angiogenesis Dose-Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 732 (Assay preceding this confirmatory assay.)]
- Assay organism: Danio rerio
- Target name: Danio rerio
- Target type: ORGANISM
- Target organism: Danio rerio

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(c1)/C(=C1/Nc3ccc(Br)cc3/C1=N\O)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL1597016
- Molecule type: Small molecule
- Molecular weight: 370.21
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 73.72
- LogP: 3.72
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2500; units nM; pChEMBL 5.6; comment Active

## Query Molecule B
- Canonical SMILES: C[N+](C)(C)CCOC(=O)CBr.[Br-]
- Properties:
- ChEMBL ID: CHEMBL1255831
- Preferred name: E1001
- Molecule type: Small molecule
- Molecular weight: 305.01
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: -2.37
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cells assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: CDK12/Cyclin K
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2ccc(N(C(=O)NCC3CCCCC3)[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)cn1
- Properties:
- ChEMBL ID: CHEMBL4162567
- Molecule type: Small molecule
- Molecular weight: 511.67
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.87
- LogP: 5.87
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 99; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: Cn1cc(-c2ccc(S(=O)(=O)N3CCC(Nc4ccc(C(F)(F)F)cn4)CC3)cc2)cn1
- Properties:
- ChEMBL ID: CHEMBL4175929
- Molecule type: Small molecule
- Molecular weight: 465.5
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.12
- LogP: 3.77
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Solubility of the compound in buffer solution at pH 10 by LCMS analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCNC(=O)C[N+](C)(C)CCN1CC[N+](C)(CC(=O)NCCCCCCCCCC)CC1.[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL4102292
- Molecule type: Small molecule
- Molecular weight: 727.76
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.44
- LogP: -0.65
- Rotatable bonds: 25
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.1

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

## Reference Molecule A Other ChEMBL Evidence
- type solubility; text Insoluble

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCNC(=O)C[N+](C)(C)CCCN(CCC[N+](C)(C)CC(=O)NCCCCCCCCCC)CCC[N+](C)(C)CC(=O)NCCCCCCCCCC.[Br-].[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL4060766
- Molecule type: Small molecule
- Molecular weight: 1107.18
- Heavy atoms: 64
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.54
- LogP: 0.47
- Rotatable bonds: 45
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.06

## 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: Inhibitory effect against Human Endothelin A receptor
- Target name: Endothelin-1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
- Properties:
- ChEMBL ID: CHEMBL342615
- Molecule type: Protein
- Molecular weight: 646.77
- Heavy atoms: 45
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 206.87
- LogP: 0.24
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL343379
- Molecule type: Protein
- Molecular weight: 612.73
- Heavy atoms: 44
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 6
- TPSA: 198.59
- LogP: 1.12
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs by Cell-Titer Blue assay
- Assay organism: Homo sapiens
- Target name: Reduced folate transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL225071
- Preferred name: RALTITREXED
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 458.5
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 152.69
- LogP: 1.98
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.3; units nM; pChEMBL 8.2

## Query Molecule B
- Canonical SMILES: C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL1201746
- Preferred name: PRALATREXATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 477.48
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 207.3
- LogP: 0.98
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 9.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity in human A549 cells assessed as cell growth inhibition measured after 72 hrs by MTT 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: CO[C@@H]1[C@H](N(C)c2ncc(-c3c[nH]c4ccccc34)o2)C[C@H]2C[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL5288923
- Molecular weight: 646.75
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.25
- LogP: 7.87
- Rotatable bonds: 4
- Ring count: 11
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 450; units nM; pChEMBL 6.35

## Query Molecule B
- Canonical SMILES: CO[C@@H]1[C@H](N(C)c2ncc(-c3ccccc3)o2)C[C@H]2C[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL5284949
- Molecular weight: 607.71
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.46
- LogP: 7.38
- Rotatable bonds: 4
- Ring count: 10
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity was determined against Opioid receptor kappa 1 obtained from guinea pig brain membranes using [3H]U-69593 as radioligand
- Assay organism: Cavia porcellus
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: C[C@H]1C2Cc3ccc(NCCc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
- Properties:
- ChEMBL ID: CHEMBL56165
- Molecule type: Small molecule
- Molecular weight: 374.57
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 15.27
- LogP: 5.28
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1
- Properties:
- ChEMBL ID: CHEMBL3085528
- Molecule type: Small molecule
- Molecular weight: 271.4
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 3.33
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 9.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at human CCR3 expressed in human U87 cells expressing CD4 assessed as inhibition of CCL5-induced cAMP production pretreated for 15 mins before forskolin challenge by TR-FRET analysis
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: C-C chemokine receptor type 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1cnc(Cl)nc1NCc1ccc(CNc2ccnc(NCCN3CCOCC3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1802333
- Molecule type: Small molecule
- Molecular weight: 472.96
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 100.12
- LogP: 3.03
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.38

## 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: CCOCCN1CCN(C(=O)c2cnc(NCc3ccc(CNc4ncc(F)cn4)cc3)nc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL1802329
- Molecule type: Small molecule
- Molecular weight: 562.57
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 108.4
- LogP: 3.44
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus aureus ATCC 12600 at 10 mg/disc after 48 hrs by disc-diffusion method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: Cc1nnc2c(C#N)c(-c3ccc(F)cc3)[nH]c(=S)n12
- Properties:
- ChEMBL ID: CHEMBL2436664
- Molecule type: Small molecule
- Molecular weight: 285.31
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.77
- LogP: 2.77
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.7

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: N#Cc1c(-c2ccc(Br)cc2)[nH]c(=S)n2c(=S)[nH]nc12
- Properties:
- ChEMBL ID: CHEMBL2436651
- Molecule type: Small molecule
- Molecular weight: 364.25
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 72.67
- LogP: 3.75
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of GSH depletion in human HepG2 cells at <10 uM measured after 22 hrs by GSH-glo luminescence assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CN(C(=O)CCl)c2ccccc2N1
- Properties:
- ChEMBL ID: CHEMBL4779058
- Molecule type: Unknown
- Molecular weight: 224.65
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 1.21
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.73

## 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: CN1C(=O)CN(C(=O)CCl)c2ccc(Br)cc21
- Properties:
- ChEMBL ID: CHEMBL5642543
- Molecular weight: 317.57
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 40.62
- LogP: 2
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.41

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

## Reference Molecule A
- Canonical SMILES: Cc1nn(C)c2cc(NCc3ccc(Br)cc3)ccc12
- Properties:
- ChEMBL ID: CHEMBL5408767
- Molecular weight: 330.23
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.85
- LogP: 4.26
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.78

## 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
- type Activity; comment Active
- type Activity; comment Active
- 1 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: CC1=CC(C)=C(C(=O)[O-])C2=N[N+]3(CCCCC3)CN12
- Properties:
- ChEMBL ID: CHEMBL4764125
- Molecule type: Unknown
- Molecular weight: 261.32
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.73
- LogP: 0.56
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant human c-Src using KVEKIGEGTYGVVYK as substrate
- Assay organism: Homo sapiens
- Target name: Proto-oncogene tyrosine-protein kinase Src
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: ClC(Cn1ncc2c(Nc3cccc(Br)c3)ncnc21)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2397799
- Molecule type: Small molecule
- Molecular weight: 428.72
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.63
- LogP: 5.31
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.44

## 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 395; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: Fc1ccc(C(Cl)Cn2ncc3c(Nc4cccc(Br)c4)ncnc32)cc1
- Properties:
- ChEMBL ID: CHEMBL2397798
- Molecule type: Small molecule
- Molecular weight: 446.71
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.63
- LogP: 5.45
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 6.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HCV NS3/4a protease using biotin-DDIVPCSMSY[125I]TW as substrate by radiometric assay
- Assay organism: Hepatitis C virus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=CC1C[C@@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4761108
- Molecule type: Unknown
- Molecular weight: 610.71
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 156.39
- LogP: 3.68
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: C=CC1C[C@@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4798917
- Molecule type: Unknown
- Molecular weight: 580.68
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 147.16
- LogP: 3.67
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of STAT6 degradation in human MOLM16 cells at 0.25 to 100 uM incubated for 4 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MOLM16
- Target name: Signal transducer and activator of transcription 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)c3cc4cc(C(=O)P(=O)(O)O)ccc4[nH]3)C(=O)N21)C(=O)NC(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4776801
- Molecule type: Unknown
- Molecular weight: 1136.17
- Heavy atoms: 82
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 11
- TPSA: 327.88
- LogP: 3.6
- Rotatable bonds: 19
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.03

## 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: CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3[nH]2)C1
- Properties:
- ChEMBL ID: CHEMBL4575382
- Molecule type: Unknown
- Molecular weight: 835.8
- Heavy atoms: 59
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 244.33
- LogP: 2.76
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0