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: Induction of microtubule depolymerization in rat A10 cells assessed as cellular microtubule loss at 10 uM after 18 hrs by immunofluorescence assay
- Assay organism: Rattus norvegicus
- Assay cell type: A10
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC(=O)c2[nH]c(Br)c(-c3ccc(OC)c(OC)c3)c2Br)cc1
- Properties:
- ChEMBL ID: CHEMBL2029584
- Molecule type: Small molecule
- Molecular weight: 511.17
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.78
- LogP: 5.45
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.35

## 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(-c2c(Br)[nH]c(C(=O)OCCCN(C)C)c2Br)cc1OC.Cl
- Properties:
- ChEMBL ID: CHEMBL2029582
- Molecule type: Small molecule
- Molecular weight: 526.65
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.79
- LogP: 4.75
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in Sprague-Dawley rat assessed as motor impairment at 100 mg/kg, ip after 1 hr
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C\c1ccc(Oc2ccc(F)cc2)cc1)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL1668371
- Molecule type: Small molecule
- Molecular weight: 335.34
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.58
- LogP: 3.78
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## 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=C1Nc2ccccc2/C1=N\NC(=O)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL1090410
- Molecule type: Small molecule
- Molecular weight: 266.26
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.45
- LogP: 1.17
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HDAC6 in imatinib-resistant human SUP-B15 cells assessed as increase in acetyl-alpha tubulin expression at 0.1 to 10 uM after 24 hrs by immunoblot assay
- Assay organism: Homo sapiens
- Assay cell type: SUP-B15
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c1ccc(C(=O)NO)cc1)C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4167623
- Molecule type: Small molecule
- Molecular weight: 525.61
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 165.73
- LogP: 1.28
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.19

## 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: O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO
- Properties:
- ChEMBL ID: CHEMBL2364628
- Preferred name: RICOLINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 433.51
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 107.45
- LogP: 4.13
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of DNA double strand breaks in human MDA-MB-436 cells assessed as increase in Chk1 phosphorylation at Ser345 residue incubated for 48 hrs by western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-436
- Target name: MDA-MB-436
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1CCC[C@]2(C)CC3OC(=O)C(CNCCCCCCCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)C3C=C12
- Properties:
- ChEMBL ID: CHEMBL5179564
- Molecular weight: 739.93
- Heavy atoms: 54
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 124.7
- LogP: 6.18
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.12

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

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

## Query Molecule B
- Canonical SMILES: C[C@]12CCC=C(CO)C1=CC1C(C2)OC(=O)C1CNCCOCCOCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
- Properties:
- ChEMBL ID: CHEMBL5185640
- Molecular weight: 757.86
- Heavy atoms: 55
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 163.39
- LogP: 2.77
- Rotatable bonds: 14
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse NIH/3T3 cells at antibacterial MIC (Escherichia coli ATCC 25922) assessed as reduction in cell index incubated for 60 hrs
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CN)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3590596
- Molecule type: Protein
- Molecular weight: 2666.2
- Heavy atoms: 187
- Hydrogen bond donors: 37
- Hydrogen bond acceptors: 36
- TPSA: 1091.14
- LogP: -8.75
- Rotatable bonds: 93
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.02

## 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: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CN)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3590593
- Molecule type: Protein
- Molecular weight: 2608.09
- Heavy atoms: 184
- Hydrogen bond donors: 36
- Hydrogen bond acceptors: 36
- TPSA: 1075.49
- LogP: -9.25
- Rotatable bonds: 91
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PC3 cells
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)Nc2cccc3cccnc23)cc1
- Properties:
- ChEMBL ID: CHEMBL221654
- Molecule type: Small molecule
- Molecular weight: 477.57
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 123.66
- LogP: 3.49
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 220; units nM; pChEMBL 6.66

## Query Molecule B
- Canonical SMILES: O=C(CCCCC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(-c2ccccc2)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL218097
- Molecule type: Small molecule
- Molecular weight: 538.44
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 107.53
- LogP: 5.31
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV 1b BK delta21 in Huh7/C24 cells after 72 hrs by replicon assay
- Assay organism: Hepacivirus hominis
- Assay cell type: Huh7/C24
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c(-c3cccs3)nn(Cc3ccccc3)c1=O)N2
- Properties:
- ChEMBL ID: CHEMBL455908
- Molecule type: Small molecule
- Molecular weight: 556.65
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 147.46
- LogP: 3.3
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 36; units nM; pChEMBL 7.44

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c(-c3cccs3)nn(CC3CCCC3)c1=O)N2
- Properties:
- ChEMBL ID: CHEMBL457176
- Molecule type: Small molecule
- Molecular weight: 548.67
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 147.46
- LogP: 3.44
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
- Assay organism: Homo sapiens
- Target name: Gamma-secretase
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCC3c2ccc(C(F)(F)F)cc2)ncn1
- Properties:
- ChEMBL ID: CHEMBL4644454
- Molecule type: Unknown
- Molecular weight: 483.54
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.76
- LogP: 4.65
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.58

## 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; units nM; pChEMBL 7.6

## Query Molecule B
- Canonical SMILES: Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCN3c2ccc(F)c(F)c2)cnn1
- Properties:
- ChEMBL ID: CHEMBL4638982
- Molecule type: Unknown
- Molecular weight: 452.51
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75
- LogP: 3.52
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: KB-V1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/C(=O)OC2c3c(ccc4ccc(=O)oc34)OC(C)(C)C2OC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL408761
- Molecule type: Small molecule
- Molecular weight: 642.66
- Heavy atoms: 47
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 128.96
- LogP: 5.92
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.12

## 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
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(C)C(=S)NN=C(c1ccccn1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL385064
- Molecule type: Small molecule
- Molecular weight: 285.38
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.41
- LogP: 1.67
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]colchicine from bovine brain tubulin at 1 uM
- Assay organism: Bos taurus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)c2c(N)sc3cc(C)ccc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL387717
- Molecule type: Small molecule
- Molecular weight: 357.43
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 70.78
- LogP: 4.05
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 91000; units nM; pChEMBL 4.04

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)c2sc3c(C)cccc3c2N)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL227835
- Molecule type: Small molecule
- Molecular weight: 357.43
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 70.78
- LogP: 4.05
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for HIV-1 protease was determined in vitro
- Target name: Human immunodeficiency virus type 1 protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL154952
- Molecule type: Small molecule
- Molecular weight: 597.74
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 171.79
- LogP: 1.6
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)S(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL351726
- Molecule type: Small molecule
- Molecular weight: 659.81
- Heavy atoms: 47
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 171.79
- LogP: 3.03
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of porcine liver carboxylesterase using 4-NPA as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
- Assay organism: Sus scrofa
- Target name: Liver carboxylesterase
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1ccccc1N/N=C(\C(=O)O)C(=O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4564380
- Molecule type: Unknown
- Molecular weight: 332.23
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 105.06
- LogP: 1.85
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 69.6; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1ccc(N/N=C(\C(=O)O)C(=O)C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL4585339
- Molecule type: Unknown
- Molecular weight: 332.23
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 105.06
- LogP: 1.85
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells assessed as inhibition of cell growth incubated for 24 hrs by MTT 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: CC(=O)Nc1nc(C(=O)NNC(=O)CN2CCOCC2)cs1
- Properties:
- ChEMBL ID: CHEMBL5290089
- Molecular weight: 327.37
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 112.66
- LogP: -0.81
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20830; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1nc(C(=O)NNC(=O)CCN2CCOCC2)cs1
- Properties:
- ChEMBL ID: CHEMBL5269071
- Molecular weight: 341.39
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 112.66
- LogP: -0.42
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of Chinese hamster RT16 cells expressing human FRalpha after 96 hrs
- Assay organism: Cricetulus griseus
- Assay cell type: RT16
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Nc1nc2[nH]c(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL605580
- Molecule type: Small molecule
- Molecular weight: 475.53
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 191.26
- LogP: 1.9
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.53; units nM; pChEMBL 8.34

## Query Molecule B
- Canonical SMILES: Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL590740
- Molecule type: Small molecule
- Molecular weight: 461.5
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 191.26
- LogP: 1.51
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 8.74