jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against RSV infected in BALB/c mouse assessed as downregulation of IL-10 expression in lung tissue infected with RSV at 50 mg/kg/day measured after 2 to 6 days post infection by RT-PCR analysis
- Assay organism: Respiratory syncytial virus
- Target name: Respiratory syncytial virus
- Target type: ORGANISM
- Target organism: Respiratory syncytial virus

## Reference Molecule A
- Canonical SMILES: Cc1c(Br)cc2nc3n(c2c1Br)[C@H]1OC[C@@H](OCc2ccccc2)[C@H]1OC3
- Properties:
- ChEMBL ID: CHEMBL4866928
- Molecule type: Unknown
- Molecular weight: 494.18
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 45.51
- LogP: 4.88
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.52

## 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: NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
- Properties:
- ChEMBL ID: CHEMBL1643
- Preferred name: RIBAVIRIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 244.21
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 143.72
- LogP: -3.01
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Myorelaxant activity in rat aorta with 1 uM glibenclamide and 30 mM KCL
- Assay organism: Rattus norvegicus
- Assay tissue: Aorta
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1
- Properties:
- ChEMBL ID: CHEMBL181
- Preferred name: DIAZOXIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 230.68
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.53
- LogP: 1.68
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 85800; units nM; pChEMBL 4.07

## Query Molecule B
- Canonical SMILES: CC(C)Nc1nc(O)c2cc(I)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL87565
- Molecule type: Small molecule
- Molecular weight: 329.14
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.04
- LogP: 2.76
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for the ability to displace [125I]- RTI-55 binding in rat striatal membrane against dopamine transporter
- Assay tissue: Striatum
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCC(=O)C1C2CCC(CC1c1ccc(/C=C(\C)I)cc1)N2
- Properties:
- ChEMBL ID: CHEMBL423275
- Molecule type: Small molecule
- Molecular weight: 409.31
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.1
- LogP: 4.69
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.73

## 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 401; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: CCC(=O)C1C(c2ccc(I)c(Cl)c2)CC2CCC1N2C
- Properties:
- ChEMBL ID: CHEMBL168455
- Molecule type: Small molecule
- Molecular weight: 417.72
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 4.49
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 10.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Immunosuppressive activity in human T cells assessed as inhibition of LFA1-mediated cell proliferation by mixed lymphocyte reaction assay
- Assay organism: Homo sapiens
- Assay cell type: T-cell
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)c3n2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1642084
- Molecule type: Small molecule
- Molecular weight: 518.55
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 131.62
- LogP: 2.86
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 37; units nM; pChEMBL 7.43

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)COc5ccccc5)CC4)c3n2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1642076
- Molecule type: Small molecule
- Molecular weight: 501.55
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 128.82
- LogP: 2.41
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human SLC1A5 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Neutral amino acid transporter B(0)
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 32.05; units nM; pChEMBL 7.49

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
- Assay organism: Homo sapiens
- Target name: Dihydroorotate dehydrogenase (quinone), mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(F)c2ncn(-c3ccc(C(=O)NC4CC4)s3)c2c1
- Properties:
- ChEMBL ID: CHEMBL2012961
- Molecule type: Small molecule
- Molecular weight: 315.37
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.92
- LogP: 3.43
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3100; units nM; pChEMBL 5.51

## Query Molecule B
- Canonical SMILES: O=C(NC1CC1)c1ccc(-n2cnc3cc(C(F)(F)F)ccc32)s1
- Properties:
- ChEMBL ID: CHEMBL2012965
- Molecule type: Small molecule
- Molecular weight: 351.35
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.92
- LogP: 4
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 4.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-inflammatory activity in human U937 cells assessed as inhibition of LPS-induced TNFalpha production pre-incubated for 1 hr before LPS stimulation for 24 hrs by ELISA method
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: U-937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-n2cc(Cn3cc(CO)nn3)c(-c3ccccc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4207964
- Molecule type: Small molecule
- Molecular weight: 345.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.76
- LogP: 2.98
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21390; units nM; pChEMBL 4.67

## Query Molecule B
- Canonical SMILES: OCc1cn(Cc2cn(-c3ccccc3)nc2-c2ccccc2)nn1
- Properties:
- ChEMBL ID: CHEMBL4216760
- Molecule type: Small molecule
- Molecular weight: 331.38
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.76
- LogP: 2.67
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 4.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was tested for the concentration to inhibit 50% of [125 I]leuprorelin binding to Leutinizing releasing hormone receptor the membrane fractions of the monkey pituitary
- Assay organism: Cercopithecidae
- Target name: Gonadotropin-releasing hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
- Properties:
- ChEMBL ID: CHEMBL1007
- Preferred name: GONADORELIN
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 1182.31
- Heavy atoms: 85
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 15
- TPSA: 472.13
- LogP: -4.18
- Rotatable bonds: 31
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- 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; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: CC(C)OC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)C(C)C)cc3)c(CN(C)Cc3ccccc3)c2c1=O.Cl
- Properties:
- ChEMBL ID: CHEMBL544440
- Molecule type: Small molecule
- Molecular weight: 694.24
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.64
- LogP: 8.27
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to N-terminal Avi-tagged and C-terminal His6-tagged USP5 (171 to 290 residues) (unknown origin) expressed in Escherichia coli BirA assessed as dissociation constant by SPR analysis
- Assay organism: Homo sapiens
- Target name: Ubiquitin carboxyl-terminal hydrolase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1CNC(=O)Cn1c(CCC(=O)O)nc2c(Cl)cccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL5410606
- Molecular weight: 429.86
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 110.52
- LogP: 2.39
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 4500; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: COc1ccccc1CN(C)C(=O)Cn1c(CCC(=O)O)nc2c(Cl)cccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL5426708
- Molecular weight: 443.89
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 101.73
- LogP: 2.73
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against Growth factor receptor bound protein 2
- Target name: Growth factor receptor-bound protein 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCC[C@H]1NC(=O)CNC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)CSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL407859
- Molecule type: Small molecule
- Molecular weight: 1281.37
- Heavy atoms: 87
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 18
- TPSA: 501.47
- LogP: -3.42
- Rotatable bonds: 18
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23; units nM; pChEMBL 7.64

## Query Molecule B
- Canonical SMILES: CSCC[C@H]1NC(=O)CNC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL409686
- Molecule type: Small molecule
- Molecular weight: 1339.41
- Heavy atoms: 91
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 19
- TPSA: 538.77
- LogP: -3.58
- Rotatable bonds: 21
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cathepsin G using Suc-Ala-Ala-Pro-Phe-p-nitroanilide as substrate after 30 mins
- Target name: Cathepsin G
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)N2C(=O)OC(C)(C)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2029556
- Molecule type: Small molecule
- Molecular weight: 263.25
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 72.91
- LogP: 1.59
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14200; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)N2C(=O)OC(c3ccccc3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2029559
- Molecule type: Small molecule
- Molecular weight: 311.29
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 72.91
- LogP: 2.56
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant Trypanosoma cruzi Cruzipain (104 to 212 residues) expressed in baculovirus expression system using Z-Phe-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition by spectrofluorometry analysis
- Assay organism: Trypanosoma cruzi
- Target name: Cruzipain
- Target type: SINGLE PROTEIN
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(F)(F)F)C(=O)NCC#N
- Properties:
- ChEMBL ID: CHEMBL195454
- Molecule type: Small molecule
- Molecular weight: 487.57
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 80.19
- LogP: 4.01
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.8; units nM; pChEMBL 8.74

## Query Molecule B
- Canonical SMILES: CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccc(C#N)cc1F
- Properties:
- ChEMBL ID: CHEMBL1288523
- Molecule type: Small molecule
- Molecular weight: 632.66
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 122.85
- LogP: 5.72
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 8.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli ATCC 25922 assessed as reduction in bacterial survival rate at 25 ug/ml in presence of 10% mouse serum
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC3=O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3416812
- Molecule type: Protein
- Molecular weight: 3582.19
- Heavy atoms: 245
- Hydrogen bond donors: 61
- Hydrogen bond acceptors: 55
- TPSA: 1573.26
- LogP: -19.29
- Rotatable bonds: 56
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.01

## 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[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC3=O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3416817
- Molecule type: Protein
- Molecular weight: 3664.35
- Heavy atoms: 251
- Hydrogen bond donors: 65
- Hydrogen bond acceptors: 55
- TPSA: 1639.53
- LogP: -20.01
- Rotatable bonds: 60
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild-type FGFR3 (unknown origin) expressed in mouse NIH/3T3 cells overexpressing wild type FGFR3-TACC3 assessed as inhibition of cell proliferation measured after 72 hrs by celltiter-glo assay
- Assay organism: Homo sapiens
- Target name: Fibroblast growth factor receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](Nc1c(-c2nc3c(F)cc(N4CCOCC4)cc3[nH]2)c(=O)[nH]c2cn(C)nc12)c1ncccn1
- Properties:
- ChEMBL ID: CHEMBL4529789
- Molecule type: Unknown
- Molecular weight: 489.52
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 129.64
- LogP: 2.74
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.9; units nM; pChEMBL 8.23

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](Nc1c(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c(=O)[nH]c2cn(C)nc12)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL4461304
- Molecule type: Unknown
- Molecular weight: 511.63
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 110.76
- LogP: 3.76
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 7.57