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: Inhibition of JNK3
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2ccccn2)cc(C)c1/C=C/c1cncc(-c2nn[nH]n2)c1
- Properties:
- ChEMBL ID: CHEMBL374680
- Molecule type: Small molecule
- Molecular weight: 354.42
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.24
- LogP: 4.11
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.6

## 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: CNC(=O)Oc1cc(C)c(/C=C/c2cncc(C(N)=O)c2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL219870
- Molecule type: Small molecule
- Molecular weight: 325.37
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 94.31
- LogP: 2.69
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human NCI-H460 cells expressing K-Ras Q61H mutant assessed as reduction in cell viability incubated for 72 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1OC(=O)C(C)(C)C(=O)[C@@H](Cc2ccccc2)OC(=O)[C@H](C(C)C)OC(=O)[C@@H](NC(=O)c2ccccc2F)[C@@H](C)OC1=O
- Properties:
- ChEMBL ID: CHEMBL5646706
- Molecular weight: 655.72
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 151.37
- LogP: 4.14
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1OC(=O)C(C)(C)C(=O)[C@@H](Cc2ccccc2)OC(=O)[C@H](C(C)C)OC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)OC1=O
- Properties:
- ChEMBL ID: CHEMBL5640003
- Molecular weight: 653.73
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 171.6
- LogP: 3.71
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in fluconazole resistant Candida albicans strain 901 at 4 ug/ml by fluorescence microscopy
- Assay organism: Candida albicans
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(N[C@H](Cc1ccccc1)Cn1cncn1)c1ccc2c(c1)OCCO2
- Properties:
- ChEMBL ID: CHEMBL5180750
- Molecular weight: 364.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.27
- LogP: 2.09
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.72

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](NC(=O)c1cccc2c1OCCO2)C(=O)N[C@@H](Cn1cncn1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5206822
- Molecular weight: 449.51
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 107.37
- LogP: 2.36
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required for 50% inhibition of Col2 cell line (human colon carcinoma cells)
- Assay organism: Homo sapiens
- Assay cell type: Col2
- Target name: Col2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCC1=C(F)[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL187650
- Molecule type: Small molecule
- Molecular weight: 280.26
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 136.1
- LogP: -1.13
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39200; units nM; pChEMBL 4.41

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1C(F)=C(CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL64718
- Preferred name: FLUORO-NEPLANOCIN A
- Molecule type: Small molecule
- Molecular weight: 281.25
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.31
- LogP: -1.1
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against NNRTI-resistant HIV1 harboring reverse transcriptase Y181C mutant infected in human MT4 cells assessed as inhibition of viral replication after 72 hrs by HeLa-CD4-LTR-beta-gal assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: N#Cc1cc(Cl)cc(Oc2c(Br)ccc(CNC(=O)c3[nH]c(N)nc3Cl)c2F)c1
- Properties:
- ChEMBL ID: CHEMBL2180972
- Molecule type: Small molecule
- Molecular weight: 499.13
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 116.82
- LogP: 4.79
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.1; units nM; pChEMBL 10

## Query Molecule B
- Canonical SMILES: N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CNC(=O)c3[nH]c(O)nc3Cl)c2F)c1
- Properties:
- ChEMBL ID: CHEMBL2180970
- Molecule type: Small molecule
- Molecular weight: 455.66
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 111.03
- LogP: 4.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 7.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(ccn3c2c(-c2ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c2)c2c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4oc(=O)c23)cc1O
- Properties:
- ChEMBL ID: CHEMBL4758238
- Molecule type: Unknown
- Molecular weight: 823.76
- Heavy atoms: 59
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 18
- TPSA: 281.3
- LogP: 0.11
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16363; units nM; pChEMBL 4.79

## Query Molecule B
- Canonical SMILES: COc1cc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4cc(O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)c(OC)cc4c23)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4747217
- Molecule type: Unknown
- Molecular weight: 661.62
- Heavy atoms: 48
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 13
- TPSA: 202.15
- LogP: 2.63
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse splenocyte incubated at 10 to 30 ug for 3 hrs in by MTT assay
- Assay organism: Mus musculus
- Assay cell type: Splenocyte
- Target name: Splenocyte
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCn1nnc([C@@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]2NC(C)=O)n1
- Properties:
- ChEMBL ID: CHEMBL5409180
- Molecular weight: 629.71
- Heavy atoms: 44
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 247.35
- LogP: -1.09
- Rotatable bonds: 19
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.09

## 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(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5437274
- Molecular weight: 760.84
- Heavy atoms: 55
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 202.84
- LogP: 2.32
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding ability towards opioid receptor kappa expressed in homogenates of rat brain.
- Assay tissue: Brain
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCCCC1COCCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL307595
- Molecule type: Small molecule
- Molecular weight: 424.59
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.79
- LogP: 3.91
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 280; units nM; pChEMBL 6.55

## Query Molecule B
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCCCC1CNCCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL74791
- Molecule type: Small molecule
- Molecular weight: 423.6
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.59
- LogP: 3.48
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human HL-60 cells at 100 uM after 72 hrs by XTT assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C(C)N1CC(=O)NC(=O)C1)N1CCNC(=O)C1
- Properties:
- ChEMBL ID: CHEMBL5076925
- Molecule type: Unknown
- Molecular weight: 268.32
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.75
- LogP: -1.85
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.59

## 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: CCC(CN1CCNC(=O)C1)N1CC(=O)NC(=O)C1
- Properties:
- ChEMBL ID: CHEMBL5085267
- Molecule type: Unknown
- Molecular weight: 268.32
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.75
- LogP: -1.84
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT116 cells after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C2[C@H]3OC(=O)C4(CC(c5ccccc5)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O
- Properties:
- ChEMBL ID: CHEMBL2375816
- Molecule type: Small molecule
- Molecular weight: 363.41
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 64.96
- LogP: 3.35
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 100000; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: CC1=C2[C@H]3OC(=O)C4(C[C@@H](c5ccc([N+](=O)[O-])cc5)N(c5ccccc5)O4)[C@@H]3CC[C@@]2(C)C=CC1=O
- Properties:
- ChEMBL ID: CHEMBL2375833
- Molecule type: Small molecule
- Molecular weight: 486.52
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 98.98
- LogP: 5.01
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Chemical stability in phosphate buffer at pH 7.4 up to 72 hrs by HPLC analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2=NO[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@@H]2c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3100050
- Molecule type: Small molecule
- Molecular weight: 404.85
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.92
- LogP: 4.71
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.69

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: COc1ccc(C2=NO[C@@]3(C(=O)Nc4cc(Br)ccc43)[C@@H]2c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3100056
- Molecule type: Small molecule
- Molecular weight: 449.3
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.92
- LogP: 4.82
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: TGI
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against human HCT116 cells xenografted in athymic nude rat assessed as tumor growth inhibition at 5 mg/kg, iv administered QD for 4 days per week followed by 3 days off per week for 3 weeks
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)N5CCC(F)(F)C5)C4)cc3)nn3cccc23)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL2163404
- Molecule type: Small molecule
- Molecular weight: 581.65
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 123.55
- LogP: 3.78
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.29

## 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 TGI; comment Active

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)NC5CCCC5)C4)cc3)nn3cccc23)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL2163394
- Molecule type: Small molecule
- Molecular weight: 559.7
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 132.34
- LogP: 3.97
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against Dihydrofolate reductase from rat liver
- Target name: Dihydrofolate reductase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1c(CNc2cccc3ccccc23)cnc2nc(N)nc(N)c12
- Properties:
- ChEMBL ID: CHEMBL23867
- Molecule type: Small molecule
- Molecular weight: 330.4
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 102.74
- LogP: 3.26
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29.6; units nM; pChEMBL 7.53

## Query Molecule B
- Canonical SMILES: CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
- Properties:
- ChEMBL ID: CHEMBL279679
- Molecule type: Small molecule
- Molecular weight: 368.44
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 121.2
- LogP: 2.91
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Kv11.1 expressed in HEK293 cells assessed as inhibition of channel tail current at holding potential -80 mV by whole cell voltage clamp assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[n+]1c(C#Cc2ccc(-c3ccccc3)cc2)cccc1C#Cc1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2325212
- Molecule type: Small molecule
- Molecular weight: 446.57
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 3.88
- LogP: 6.64
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 1
- Fraction Csp3: 0.03
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 107; units nM; pChEMBL 6.97

## Query Molecule B
- Canonical SMILES: CCCCCCCN(CC)CC#CC(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3093972
- Molecule type: Small molecule
- Molecular weight: 347.55
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 6.11
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human MC1 receptor expressed in BHK cells assessed as stimulation of agonist-induced cAMP accumulation
- Assay organism: Homo sapiens
- Assay cell type: BHK
- Target name: Melanocyte-stimulating hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCC(=O)N[C@H]1Cc2cc3c(c(c2)Cc2ccc(cc2)Oc2cccc(c2)CN(CCCN2CCN(CCCN)CC2)C1=O)OCOC3
- Properties:
- ChEMBL ID: CHEMBL1682208
- Molecule type: Small molecule
- Molecular weight: 671.84
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 118.83
- LogP: 3.31
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 12; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: COCC(=O)N[C@H]1Cc2ccc(OC)c(c2)Cc2ccc(cc2)Oc2cccc(c2)CN(CCCN2CCN(CCCN)CC2)C1=O
- Properties:
- ChEMBL ID: CHEMBL1682209
- Molecule type: Small molecule
- Molecular weight: 643.83
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 109.6
- LogP: 3.45
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.8