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 Matrix metalloprotease-3 (MMP-3) in fluorimetric assay
- Target name: Stromelysin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](S)CCN1C(=O)N(C)C(C)(C)C1=O)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL76222
- Preferred name: REBIMASTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 499.68
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 127.92
- LogP: 1.16
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 157; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: O=C(C[C@H](CSc1ccccc1)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL261932
- Preferred name: TANOMASTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 410.92
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 6.07
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 6.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of P-gp in human 12D7-MDR cells using calcein-AM as substrate after 30 mins by flow cytometric analysis
- Assay organism: Homo sapiens
- Target name: ATP-dependent translocase ABCB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
- Properties:
- ChEMBL ID: CHEMBL1323
- Preferred name: DARUNAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 547.67
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 140.42
- LogP: 2.38
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33200; units nM; pChEMBL 4.48

## Query Molecule B
- Canonical SMILES: Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL584
- Preferred name: NELFINAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 567.8
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 101.9
- LogP: 4.75
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was tested in vitro for inhibitory activity against Herpes Simplex Virus type 2 ribonucleotide reductase
- Assay organism: Human alphaherpesvirus 2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)NCc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(Cc1ccccc1)Cc1ccccc1)C(C)C)C(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL18113
- Molecule type: Small molecule
- Molecular weight: 871.04
- Heavy atoms: 63
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 249.2
- LogP: 3.14
- Rotatable bonds: 25
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(Cc1ccccc1)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL19766
- Molecule type: Small molecule
- Molecular weight: 796.92
- Heavy atoms: 57
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 9
- TPSA: 283.42
- LogP: 1.01
- Rotatable bonds: 23
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Pro-glucagon
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2ccccc2nc1NC(CC(C)C)c1ccc(C(=O)NCCC(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL3681956
- Molecule type: Small molecule
- Molecular weight: 420.51
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.21
- LogP: 4.34
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 979; units nM; pChEMBL 6.01; comment 277742

## Query Molecule B
- Canonical SMILES: Cc1cc(NC(CC(C)C)c2ccc(C(=O)NCCC(=O)O)cc2)nc2cc(F)ccc12
- Properties:
- ChEMBL ID: CHEMBL3681960
- Molecule type: Small molecule
- Molecular weight: 437.52
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 91.32
- LogP: 5.09
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli using [32P]PPi, ATP and salicylic acid incubated for 20 mins by liquid scintillation counting method
- Assay organism: Mycobacterium tuberculosis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)c2ccccc2O)C[C@H]1F
- Properties:
- ChEMBL ID: CHEMBL4299203
- Molecule type: Small molecule
- Molecular weight: 552.63
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 177.59
- LogP: 1.35
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: CCN(CC)CC.Nc1ccc(C(=O)NS(=O)(=O)NC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL4299197
- Molecule type: Small molecule
- Molecular weight: 581.66
- Heavy atoms: 40
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 13
- TPSA: 244.07
- LogP: -1.07
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane of baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor kappa 1
- Assay cell type: kidney
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1NCN(c2ccccc2)C12CCN([C@@H]1Cc3cccc4cccc1c34)CC2
- Properties:
- ChEMBL ID: CHEMBL355202
- Molecule type: Small molecule
- Molecular weight: 383.5
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.58
- LogP: 3.87
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: CCC[C@H]1CC[C@@H](N2CCC3(CC2)C(=O)NCN3c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL166445
- Molecule type: Small molecule
- Molecular weight: 355.53
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.58
- LogP: 3.77
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PDI in human bortezomib-resistant MM1.S cells assessed as accumulation of poly-ubiquinated protein at 0.5 uM incubated for 8 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MM1.S
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCC/C=C1\C=C(C(F)(F)F)c2cc(OC)ccc21
- Properties:
- ChEMBL ID: CHEMBL4784279
- Molecule type: Unknown
- Molecular weight: 310.36
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 9.23
- LogP: 6.01
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.58

## 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: CCCCCC/C=C1\C=C(C(=O)O)c2cc(O)c(O)cc21
- Properties:
- ChEMBL ID: CHEMBL4753519
- Molecule type: Unknown
- Molecular weight: 288.34
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.76
- LogP: 3.93
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitussive activity against capsaicin-induced cough in po dosed Hartley guinea pig model after 2 hrs in presence naloxone
- Assay organism: Cavia porcellus
- Target name: Cavia porcellus
- Target type: ORGANISM
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: OC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL466847
- Molecule type: Small molecule
- Molecular weight: 438.4
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 6.6
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.5

## 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: Cc1ccccc1C(c1ccccc1C)N1C2CCC1CC(O)(c1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL513136
- Molecule type: Small molecule
- Molecular weight: 397.56
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 5.91
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: TDI
- Label type: binary
- Binary semantics: activity
- Assay description: Time-dependent irreversible inhibition of recombinant rat FAAH deltaTM mutant expressed in Escherichia coli using 14C-labeled oleamide as substrate by TLC method
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cnn(C(=O)N2CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL3318612
- Molecule type: Small molecule
- Molecular weight: 390.49
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 50.6
- LogP: 3.56
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- 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 TDI; comment Active

## Query Molecule B
- Canonical SMILES: O=C(N1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1)n1cccn1
- Properties:
- ChEMBL ID: CHEMBL3318611
- Molecule type: Small molecule
- Molecular weight: 376.46
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 50.6
- LogP: 3.25
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at rabbit bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells by aquerin based assay
- Assay organism: Oryctolagus cuniculus
- Target name: B1 bradykinin receptor
- Target type: SINGLE PROTEIN
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ccc(S(=O)(=O)C[C@@H](O)[C@@H](O)C(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL486456
- Molecule type: Small molecule
- Molecular weight: 542.74
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 106.94
- LogP: 3.66
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25.3; units nM; pChEMBL 7.6

## Query Molecule B
- Canonical SMILES: O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@H](O)[C@H](O)CS(=O)(=O)c1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL455642
- Molecule type: Small molecule
- Molecular weight: 554.63
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 106.94
- LogP: 3.38
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against epimastigotes of Trypanosoma cruzi CL Brener
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL110
- Preferred name: BENZNIDAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 260.25
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.06
- LogP: 1.11
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.64

## 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 IC50; relation =; value 4500; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: N=C(N)N/N=C/c1ccc(OCc2ccc3no[n+]([O-])c3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL512308
- Molecule type: Small molecule
- Molecular weight: 326.32
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 136.46
- LogP: 0.86
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Potency against Cathepsin L in HepG2 cells by whole cell enzyme occupancy assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Procathepsin L
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC#N
- Properties:
- ChEMBL ID: CHEMBL437501
- Molecule type: Small molecule
- Molecular weight: 481.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.06
- LogP: 4
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1221; units nM; pChEMBL 5.91

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse Shh Light2 cells at 20 uM after 48 hrs
- Assay organism: Mus musculus
- Assay cell type: Shh Light II
- Target name: Shh Light II
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(c1cccc(F)c1)c1c(-c2ccccc2)[nH]c2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL4080716
- Molecule type: Small molecule
- Molecular weight: 343.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.93
- LogP: 4.57
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Toxic

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2[nH]c3ccccc3c(=O)c2C(=O)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4098677
- Molecule type: Small molecule
- Molecular weight: 355.39
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.16
- LogP: 4.43
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of porcine kidney CD13 using L-leucine-p-nitroanilide as substrate incubated for 30 mins by microplate reader analysis
- Assay organism: Sus scrofa
- Target name: Aminopeptidase N
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc2ccccc2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL5641926
- Molecular weight: 492.02
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 130.75
- LogP: 1.97
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1350; units nM; pChEMBL 5.87

## Query Molecule B
- Canonical SMILES: CCCNNC(=O)CCCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1.Cl
- Properties:
- ChEMBL ID: CHEMBL5647403
- Molecular weight: 528.14
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 145.58
- LogP: 1.97
- Rotatable bonds: 18
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CK2 protein
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN1C(=O)CCc2cc3cc(c21)OC/C=C/CO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3
- Properties:
- ChEMBL ID: CHEMBL4063061
- Molecule type: Small molecule
- Molecular weight: 510.98
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 104.46
- LogP: 2.94
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7000; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: O=C(O)C[C@@H]1C[C@H]2CN1c1cc(n3ncc(Cl)c3n1)Nc1cc3c(c(c1)OC/C=C/CO2)N(CC1CC(F)(F)C1)C(=O)CC3
- Properties:
- ChEMBL ID: CHEMBL4102754
- Molecule type: Small molecule
- Molecular weight: 629.06
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 121.53
- LogP: 4.84
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.8