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 recombinant human His6/GST-tagged HDAC11 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as susbtrate after 24 hrs by fluorescence based assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 11
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)c1nc(-c2ncc(-c3ccccc3)s2)sc1C1CC1)c1ccc(C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL4460552
- Molecule type: Unknown
- Molecular weight: 490.61
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 104.21
- LogP: 5.42
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 77.82; units nM; pChEMBL 7.11

## Query Molecule B
- Canonical SMILES: Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL483254
- Preferred name: PANOBINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 349.43
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 77.15
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimetastatic activity in human PC3M cells expressing calcitonin assessed as decreased cell disaggregation by spheroid disaggregation assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3M
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC1)O[C@@](OC(=O)NCCCl)([C@@H]1CSC(=O)N1)C2
- Properties:
- ChEMBL ID: CHEMBL255471
- Molecule type: Small molecule
- Molecular weight: 527.08
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.96
- LogP: 4.83
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.4

## 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: C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC1)O[C@@](OC(=O)NCCBr)([C@@H]1CSC(=O)N1)C2
- Properties:
- ChEMBL ID: CHEMBL255678
- Molecule type: Small molecule
- Molecular weight: 571.53
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.96
- LogP: 4.99
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Hepatocyte growth factor activator
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)Nc1ccc(C(=O)Oc2cccc([N+](=O)[O-])c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3403523
- Molecule type: Small molecule
- Molecular weight: 300.27
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 131.34
- LogP: 2.12
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: COC(=O)c1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1195245
- Molecule type: Small molecule
- Molecular weight: 313.31
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 114.5
- LogP: 2
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Ribonuclease pancreatic
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C[C@@H](O)[C@@H](CN3CCC(C(=O)O)CC3)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1765477
- Molecule type: Small molecule
- Molecular weight: 353.38
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 124.86
- LogP: -0.71
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.65

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

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

## Query Molecule B
- Canonical SMILES: Cc1cn(C[C@H]2C[C@H](NC(=O)C(N)Cc3c[nH]c4ccccc34)[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL573413
- Molecule type: Small molecule
- Molecular weight: 441.49
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 155.23
- LogP: -0.47
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by Fluo4-AM dye based FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Free fatty acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(OCCCCN2CCOCC2)ccc1-c1cccc(CNc2ccc(CCC(=O)O)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL5572425
- Molecular weight: 502.66
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.03
- LogP: 5.78
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 79; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL1829174
- Preferred name: FASIGLIFAM
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 524.64
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.13
- LogP: 5.31
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 7.06
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Target name: Multidrug resistance protein CDR1
- Target type: SINGLE PROTEIN
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C2/CC/C(=C/c3ccc(O)c(OC)c3)C2=O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1322375
- Molecule type: Small molecule
- Molecular weight: 352.39
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 3.94
- 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 EC50; value 27100; units nM; comment active

## Query Molecule B
- Canonical SMILES: COc1ccc2sc(-c3ccccc3OC)c(-c3ccc(OCCN4CCOCC4)cc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL1719835
- Molecule type: Small molecule
- Molecular weight: 475.61
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 40.16
- LogP: 5.96
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: G-protein coupled bile acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nc(N)nc3c2CCCC3C)cc1
- Properties:
- ChEMBL ID: CHEMBL4451233
- Molecule type: Unknown
- Molecular weight: 269.35
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.03
- LogP: 3.17
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.91

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1ccc(C(=O)NCc2ccc(NS(C)(=O)=O)cc2Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4066332
- Molecule type: Small molecule
- Molecular weight: 394.92
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.27
- LogP: 3.94
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiosteoporotic activity against OVX-induced bone loss C57BL/6 mouse model assessed as decrease in ACP5 level in serum at 10 mg/kg, po QD for 4 weeks
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL186141
- Preferred name: ANDROGRAPHOLIDE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 350.46
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 1.96
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.41

## 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=C1CC[C@@H]2[C@](C)(CNCc3ccc(F)cc3)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O
- Properties:
- ChEMBL ID: CHEMBL4852510
- Molecule type: Unknown
- Molecular weight: 439.57
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.56
- LogP: 4.7
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human Huh-7 cells assessed as reduction in cell viability at 10 uM by AlamarBlue assay
- Assay organism: Homo sapiens
- Assay cell type: Huh-7
- Target name: Huh-7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(C)CCCN)c2ncccc2c1.C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
- Properties:
- ChEMBL ID: CHEMBL5595279
- Molecular weight: 667.93
- Heavy atoms: 48
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 158.16
- LogP: 6.23
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.17

## 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: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL5595341
- Molecular weight: 696.46
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 85.69
- LogP: 10.32
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Covalent inhibition of MMP8 (unknown origin) at 25 uM using TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Neutrophil collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)SCCCCCCN(O)C(=O)/C=C/c1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4745069
- Molecule type: Unknown
- Molecular weight: 426.39
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 74.68
- LogP: 4.48
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.2

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)SCCCNC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4761825
- Molecule type: Unknown
- Molecular weight: 443.37
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 112.57
- LogP: 2.56
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against chloroquine-resistant Plasmodium falciparum RSA11
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL76
- Preferred name: CHLOROQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.88
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## 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 220.36; units nM; pChEMBL 6.66

## Query Molecule B
- Canonical SMILES: CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl
- Properties:
- ChEMBL ID: CHEMBL1630
- Molecule type: Small molecule
- Molecular weight: 392.33
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 48.39
- LogP: 5.6
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human WM164 cells after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: WM164
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)c2cc3cc(F)ccc3[nH]2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1813167
- Molecule type: Small molecule
- Molecular weight: 329.33
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.55
- LogP: 3.56
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2260; units nM; pChEMBL 5.65

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)c2cc3ccc(Cl)cc3n2C)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1813168
- Molecule type: Small molecule
- Molecular weight: 359.81
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.69
- LogP: 4.09
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in p53 null human U937 cells at 0.25 to 2 uM after 24 hrs by annexin V-FITC/PI staining based flow cytometry
- 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: COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OCCCCCCC(=O)NO
- Properties:
- ChEMBL ID: CHEMBL4069207
- Molecule type: Small molecule
- Molecular weight: 446.5
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 114.4
- LogP: 2.87
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.22

## 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: COc1cc(/C=C/C(=O)N2CCCCC2=O)cc(OC)c1OCCCCCCC(=O)NO
- Properties:
- ChEMBL ID: CHEMBL4060503
- Molecule type: Small molecule
- Molecular weight: 448.52
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 114.4
- LogP: 3.09
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human RFC2 expressed in human HeLa R1-11 cells assessed as reduction in [3H]MTX uptake at pH 7.2 at 10 uM measured over 2 mins relative to control
- Assay organism: Homo sapiens
- Target name: Reduced folate transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL192632
- Molecule type: Small molecule
- Molecular weight: 441.44
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 191.26
- LogP: 1.06
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.27

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1nc2[nH]c(CCCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3F)cc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4465095
- Molecule type: Unknown
- Molecular weight: 479.49
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 191.26
- LogP: 1.65
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ITK in chicken DT40 B cells assessed as calcium flux inhibition assay
- Assay organism: Gallus gallus
- Assay cell type: B
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COCCCn1c(NC(=O)c2ccc(Cl)cc2)nc2cc(CN(C)C3CCCCC3)ccc21
- Properties:
- ChEMBL ID: CHEMBL488187
- Molecule type: Small molecule
- Molecular weight: 469.03
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.39
- LogP: 5.74
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
- Properties:
- ChEMBL ID: CHEMBL460824
- Molecule type: Small molecule
- Molecular weight: 466.5
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 134.11
- LogP: 3.31
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6.47