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: Antiproliferative activity against human MCF7 cells assessed as inhibition of cell growth incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(OC(=O)c3ccc(C[Se]C#N)cc3)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5203200
- Molecular weight: 508.52
- Heavy atoms: 33
- Hydrogen bond acceptors: 4
- TPSA: 59.32
- LogP: 5.46
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55500; units nM; pChEMBL 4.26

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(OCCCCC[Se]C#N)cc4CC[C@H]3[C@@H]1CCC2=O
- Properties:
- ChEMBL ID: CHEMBL5180678
- Molecular weight: 444.48
- Heavy atoms: 28
- Hydrogen bond acceptors: 3
- TPSA: 50.09
- LogP: 5.26
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Clastogenicity in human lymphocytes by chromosomal abberation test
- Assay organism: Homo sapiens
- Assay cell type: Lymphocyte
- Target name: Lymphocyte
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL4464625
- Molecule type: Unknown
- Molecular weight: 453.5
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 106.84
- LogP: 3.24
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.48

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

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

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1cc(CNC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL4441094
- Molecule type: Unknown
- Molecular weight: 425.45
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 106.84
- LogP: 2.29
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)N(Cc4ccccc4)C(=O)CO5)CC3)cccc2n1
- Properties:
- ChEMBL ID: CHEMBL248231
- Molecule type: Small molecule
- Molecular weight: 522.65
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 58.14
- LogP: 4.67
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)N(CCc4ccccc4)C(=O)CO5)CC3)cccc2n1
- Properties:
- ChEMBL ID: CHEMBL248407
- Molecule type: Small molecule
- Molecular weight: 536.68
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 58.14
- LogP: 4.71
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against PBL (unknown origin) after 48 hrs by MTT assay
- Assay organism: Not specified
- Assay cell type: PBL
- Target name: PBL
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CC(C)(C)C(=O)NN=C1C(Cl)=C(Cl)C(Cl)=C1Cl
- Properties:
- ChEMBL ID: CHEMBL4075851
- Molecule type: Small molecule
- Molecular weight: 316.01
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.46
- LogP: 3.9
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1250; units nM; pChEMBL 5.9

## Query Molecule B
- Canonical SMILES: Fc1ccc(NN=C2C(Cl)=C(Cl)C(Cl)=C2Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4090045
- Molecule type: Small molecule
- Molecular weight: 325.99
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 24.39
- LogP: 4.99
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HEK293 cells expressing human NOD2 assessed as reduction in metabolic activity at 20 uM incubated for 18 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Cn1c(CCNC(=O)c2ccccc2)nc2ccccc21)Nc1ccc2c(c1)CCC2
- Properties:
- ChEMBL ID: CHEMBL3321852
- Molecule type: Small molecule
- Molecular weight: 438.53
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 76.02
- LogP: 4.14
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.46

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

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

## Query Molecule B
- Canonical SMILES: O=C(Cn1c(CCNCc2ccccc2)nc2ccccc21)Nc1ccc2c(c1)CCC2
- Properties:
- ChEMBL ID: CHEMBL4795343
- Molecule type: Unknown
- Molecular weight: 424.55
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.95
- LogP: 4.5
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: ZR-75-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL2337792
- Molecule type: Small molecule
- Molecular weight: 322.38
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.36
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.82

## 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: COc1ccc(/C=C/C(=O)c2ccccc2)c(OC(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3C2)c1
- Properties:
- ChEMBL ID: CHEMBL397372
- Molecule type: Small molecule
- Molecular weight: 706.96
- Heavy atoms: 52
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.9
- LogP: 9.84
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antidepressant-like activity in CD1 mouse assessed as maximum efficacy at 20 mg/kg, po administered as subchronic dose gavage for 7 days and measured 1 h post last dose by Porsolt-forced swim test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2=NN(C(=O)Cn3c(=O)oc4ccc(C)cc43)C(c3cccc(OC)c3OC)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL4763998
- Molecule type: Unknown
- Molecular weight: 501.54
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 95.5
- LogP: 4.31
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.37

## 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: COc1ccc(C(/C=C/c2cccc(OC)c2OC)=N/NC(=O)Cn2c(=O)oc3ccc(Cl)cc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4753849
- Molecule type: Unknown
- Molecular weight: 521.96
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 104.29
- LogP: 4.51
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vito concentration required to displace [3H]cyclofoxy (Kd = 0.8 nM and concentration is 1.3 nM) from mu and kappa2 receptor in rat brain membranes.
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Oc1ccc2c3c1O[C@H]1[C@H](F)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
- Properties:
- ChEMBL ID: CHEMBL610282
- Molecule type: Small molecule
- Molecular weight: 345.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 52.93
- LogP: 2.29
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3.42; units nM; pChEMBL 8.47

## Query Molecule B
- Canonical SMILES: Oc1ccc2c3c1O[C@H]1[C@H](I)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
- Properties:
- ChEMBL ID: CHEMBL610027
- Molecule type: Small molecule
- Molecular weight: 453.32
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 52.93
- LogP: 2.76
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 9.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against promastigote form of Leishmania infantum MHOM/BR/70/BH46 promastigote assessed as parasite growth inhibition incubated for 72 hrs by Neubauer chamber analysis
- Assay organism: Leishmania infantum
- Target name: Leishmania infantum
- Target type: ORGANISM
- Target organism: Leishmania infantum

## Reference Molecule A
- Canonical SMILES: S=C(N/N=C/c1c[nH]c2c(Br)cc(Br)cc12)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5178973
- Molecular weight: 452.18
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 52.21
- LogP: 5.01
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5600; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: CCc1ccc(NC(=S)N/N=C/c2c[nH]c3c(C)cc(Br)cc23)cc1
- Properties:
- ChEMBL ID: CHEMBL5207964
- Molecular weight: 415.36
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 52.21
- LogP: 5.12
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Apparent telomerase inhibition by mixed mechanism
- Target name: Telomerase reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OCC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCO)cc4)c4ccc([nH]4)c(-c4cc[n+](CCO)cc4)c4ccc([nH]4)c(-c4cc[n+](CCO)cc4)c4nc2C=C4)C=C3)cc1.[Cl-].[Cl-].[Cl-].[Cl-]
- Properties:
- ChEMBL ID: CHEMBL1202373
- Molecule type: Small molecule
- Molecular weight: 940.76
- Heavy atoms: 64
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 153.8
- LogP: -7.54
- Rotatable bonds: 12
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: C[n+]1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCBr)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cccc(C(=O)NCCBr)c4)c4nc2C=C4)C=C3)cc1.[Cl-].[Cl-]
- Properties:
- ChEMBL ID: CHEMBL1202375
- Molecule type: Small molecule
- Molecular weight: 1017.65
- Heavy atoms: 64
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 123.32
- LogP: 3.23
- Rotatable bonds: 10
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Estrogen receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.Oc1ccc2cc3nc4ccccc4c(-c4ccccc4)c3cc2c1
- Properties:
- ChEMBL ID: CHEMBL4087989
- Molecule type: Small molecule
- Molecular weight: 357.84
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 33.12
- LogP: 6.34
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.36

## 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: CCCC[Si](CCCC)(c1ccc(OS(N)(=O)=O)c(C)c1)c1ccc(OS(N)(=O)=O)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL3235693
- Molecule type: Small molecule
- Molecular weight: 514.74
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 138.78
- LogP: 2.63
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: ABAD Enzymatic Activity Assay: The assay for the inhibition of reduction of S-acetoacetyl-CoA (SAAC) by ABAD was carried out with ABAD (418 ng/ml), SAAC (172 μM), NADH (102 μM), and different concentrations of inhibitors (from 0 to 1000 μM) in 93 mM potassium phosphate buffer (pH 7.3). Before the assay, all the assay components except SAAC were pre-incubated for 5 minutes, and the reaction started with the addition of SAAC into the reaction mix. The reaction was carried out for a total 6 minutes at room temperature under steady-state conditions, and the decrease of NADH absorbance at 340 nm was determined every 10 seconds.
- Target name: 3-hydroxyacyl-CoA dehydrogenase type-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2nc(N[C@@H](c3ccc[nH]3)P(=O)(OC)OC)sc2c1
- Properties:
- ChEMBL ID: CHEMBL4110134
- Molecule type: Small molecule
- Molecular weight: 367.37
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 85.47
- LogP: 4.23
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 380; units nM; pChEMBL 6.42; comment 406303

## Query Molecule B
- Canonical SMILES: COc1ccc2nc(N[C@@H](c3ccccc3O)P(=O)(OC)OC)sc2c1
- Properties:
- ChEMBL ID: CHEMBL4107064
- Molecule type: Small molecule
- Molecular weight: 394.39
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 89.91
- LogP: 4.61
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human coronary artery smooth muscle cells (SMC's) proliferation, induced by platelet-derived growth factor (PDGF-BB) 20 ng mL.
- Assay organism: Homo sapiens
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cc(OC)c(OC)cc1NC(=O)/C=C\c1ccc(OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL436463
- Molecule type: Small molecule
- Molecular weight: 415.44
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 92.32
- LogP: 3.55
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(OC)c(OC(C)=O)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL359128
- Molecule type: Small molecule
- Molecular weight: 447.44
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 118.62
- LogP: 3.08
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1cnccc1N1CCN(c2ccccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL2436883
- Molecule type: Small molecule
- Molecular weight: 319.39
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 92.42
- LogP: 0.45
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.88

## 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 Ki; relation =; value 1340; units nM; pChEMBL 5.87

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1cnccc1N1CCC(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL2436869
- Molecule type: Small molecule
- Molecular weight: 331.44
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.29
- LogP: 2.19
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF10A cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MCF-10A
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C/c1c(O)ccc2ccccc12)c1cc(-c2ccc3ccccc3c2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL1241832
- Molecule type: Small molecule
- Molecular weight: 406.45
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.37
- LogP: 4.85
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4100; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
- Properties:
- ChEMBL ID: CHEMBL1076555
- Molecule type: Small molecule
- Molecular weight: 302.79
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 45.15
- LogP: 4.91
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.84