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: Cytotoxicity against human MCF7 cells
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1nc2ccc(NC(=O)Cc3c[nH]c4ccccc34)cc2s1
- Properties:
- ChEMBL ID: CHEMBL5276655
- Molecular weight: 364.43
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 86.88
- LogP: 3.92
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 48000; units nM; pChEMBL 4.32

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1nc2ccc(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)cc2s1
- Properties:
- ChEMBL ID: CHEMBL5282844
- Molecular weight: 429.57
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.16
- LogP: 5.1
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 4.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of glucocorticoid-mediated human MMP1 expression in PMA stimulated A549 cells assessed as MMP1 protein level by ELISA
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Interstitial collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)CO
- Properties:
- ChEMBL ID: CHEMBL503041
- Molecule type: Small molecule
- Molecular weight: 569.71
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 112.93
- LogP: 4.6
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.46

## 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 EC50; relation =; value 3.4; units nM; pChEMBL 8.47

## Query Molecule B
- Canonical SMILES: CCNC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL500678
- Molecule type: Small molecule
- Molecular weight: 463.55
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 112.93
- LogP: 2.65
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human MCF7 cells incubated for 3 days by SRB 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: O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\O
- Properties:
- ChEMBL ID: CHEMBL216543
- Molecule type: Small molecule
- Molecular weight: 277.28
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 73.72
- LogP: 2.65
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6810; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: CN1CCN(c2cccc(N/C=C3\C(=O)Nc4ccc(NC(=O)c5c(F)cccc5F)cc43)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4080534
- Molecule type: Small molecule
- Molecular weight: 489.53
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 76.71
- LogP: 4.37
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 5.35
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Hydroxycarboxylic acid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(COCCc2cccc(Cl)c2)nc2ncccc12
- Properties:
- ChEMBL ID: CHEMBL1224219
- Molecule type: Small molecule
- Molecular weight: 315.76
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.87
- LogP: 2.73
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 640; units nM; pChEMBL 6.19

## Query Molecule B
- Canonical SMILES: O=c1[nH]c(C(F)(F)F)nc2ncccc12
- Properties:
- ChEMBL ID: CHEMBL1223819
- Molecule type: Small molecule
- Molecular weight: 215.13
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.64
- LogP: 1.34
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLa cells assessed as inhibition of cell growth measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)c2nn(-c3ccccc3C)nc2N2CCN(C(C)=O)CC2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4745717
- Molecule type: Unknown
- Molecular weight: 479.54
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 99.02
- LogP: 2.5
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2690; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)c2nn(-c3ccc([N+](=O)[O-])cc3)nc2N2CCN(C(C)=O)CC2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4783989
- Molecule type: Unknown
- Molecular weight: 510.51
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 142.16
- LogP: 2.1
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in Mus musculus (mouse) assessed as protection against maximal electroshock-induced seizures at 300 mg/kg, ip administered 30 min prior to electroshock-challenge measured at 4 hr
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1NCCOc2ccc(OCc3ccc(F)cc3)cc21
- Properties:
- ChEMBL ID: CHEMBL2260054
- Molecule type: Small molecule
- Molecular weight: 287.29
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.56
- LogP: 2.53
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.94

## 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: O=C1NCCOc2ccc(OCc3ccc(Br)cc3)cc21
- Properties:
- ChEMBL ID: CHEMBL2260061
- Molecule type: Small molecule
- Molecular weight: 348.2
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.56
- LogP: 3.15
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibiofilm activity against Pseudomonas aeruginosa PAO1 ATCC 15692 at half MIC concentration after 24 hrs by crystal violet-based assay
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCCCCCCCN(CCCCCCCCNC(=N)N)C(=O)N(CCCCCCCCNC(=N)N)CCCCCCCCNC(=N)N
- Properties:
- ChEMBL ID: CHEMBL4459716
- Molecule type: Unknown
- Molecular weight: 737.14
- Heavy atoms: 52
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 5
- TPSA: 271.15
- LogP: 5.01
- Rotatable bonds: 36
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.02

## 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: N=C(NCCCCCCCCN(CCCCCCCCNC(=N)NCC1CC1)C(=O)N(CCCCCCCCNC(=N)NCC1CC1)CCCCCCCCNC(=N)NCC1CC1)NCC1CC1
- Properties:
- ChEMBL ID: CHEMBL4450800
- Molecule type: Unknown
- Molecular weight: 953.51
- Heavy atoms: 68
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 5
- TPSA: 215.19
- LogP: 9.17
- Rotatable bonds: 44
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1
- Properties:
- ChEMBL ID: CHEMBL3758586
- Molecule type: Small molecule
- Molecular weight: 347.22
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.42
- LogP: 2.96
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 138; units nM; pChEMBL 6.86

## Query Molecule B
- Canonical SMILES: Cc1cccc(CNc2ccc(S(N)(=O)=O)cc2)c1O
- Properties:
- ChEMBL ID: CHEMBL3758537
- Molecule type: Small molecule
- Molecular weight: 292.36
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.42
- LogP: 1.96
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.88
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: cAMP-dependent protein kinase A
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12
- Properties:
- ChEMBL ID: CHEMBL104264
- Molecule type: Small molecule
- Molecular weight: 446.37
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.09
- LogP: 3.58
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 480; units nM; pChEMBL 6.32

## Query Molecule B
- Canonical SMILES: N=C(N)NCCOCCn1cnc2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL173917
- Molecule type: Small molecule
- Molecular weight: 264.29
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 140.75
- LogP: -1.09
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against Sigma receptor type 1 was determined by the displacement of [3H]pentazocine radioligand
- Assay organism: Cavia porcellus
- Target name: Sigma non-opioid intracellular receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H](C)N1
- Properties:
- ChEMBL ID: CHEMBL433340
- Molecule type: Small molecule
- Molecular weight: 359.46
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 18.51
- LogP: 4.18
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 124; units nM; pChEMBL 6.91

## Query Molecule B
- Canonical SMILES: Fc1ccc(N(CCCN2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL87841
- Molecule type: Small molecule
- Molecular weight: 421.54
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 9.72
- LogP: 5.31
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 7.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes by competitive binding assay
- Assay organism: Rattus norvegicus
- Assay tissue: Kidney
- Target name: Translocator protein
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C)N(C)C(=O)c1nc(-c2ccccc2Cl)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL2059062
- Molecule type: Small molecule
- Molecular weight: 353.85
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.09
- LogP: 4.82
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.55; units nM; pChEMBL 8.81

## Query Molecule B
- Canonical SMILES: CN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(Cl)ccc21
- Properties:
- ChEMBL ID: CHEMBL286346
- Preferred name: RO-54864
- Molecule type: Small molecule
- Molecular weight: 319.19
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 32.67
- LogP: 3.81
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Post-emergence herbicidal activity against Rotala indica assessed as bleaching of stem/leaf parts
- Assay organism: Rotala indica
- Target name: Rotala indica
- Target type: ORGANISM
- Target organism: Rotala indica

## Reference Molecule A
- Canonical SMILES: CCCN(CC)C(=O)c1cn(C)nc1Oc1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL2269767
- Molecule type: Small molecule
- Molecular weight: 355.36
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.36
- LogP: 4.1
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.78

## 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: Cn1cc(C(=O)Nc2ccccc2F)c(Oc2cccc(C(F)(F)F)c2)n1
- Properties:
- ChEMBL ID: CHEMBL2269776
- Molecule type: Small molecule
- Molecular weight: 379.31
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 56.15
- LogP: 4.62
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.67

## 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: Cytotoxicity against human H295R cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H295R
- Target name: NCI-H295R
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1cc(-c2cccc(Br)c2)nc2ccc3[nH]ccc3c12
- Properties:
- ChEMBL ID: CHEMBL203847
- Molecule type: Small molecule
- Molecular weight: 339.19
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 48.91
- LogP: 4.85
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
- Properties:
- ChEMBL ID: CHEMBL90555
- Preferred name: VINCRISTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 824.97
- Heavy atoms: 60
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 171.17
- LogP: 3.52
- Rotatable bonds: 8
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cardioprotective activity against rat H9c2 cells assessed as inhibition of doxorubicin-induced ROS production at 10 to 30 nM preincubated for 14 hrs followed by loading with DCFDA dye for 45 mins and later exposed to doxorubicin for 3 hrs by DCF-DA probe based fluorescence assay
- Assay organism: Rattus norvegicus
- Assay cell type: H9c2
- Target name: H9c2
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)C[C@@H](O)[C@@]21O
- Properties:
- ChEMBL ID: CHEMBL556074
- Molecule type: Small molecule
- Molecular weight: 483.36
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.15
- LogP: 4.49
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.57

## 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: CC(C)N1CC[C@@]2(C(=O)Nc3ccccc32)[C@@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4745465
- Molecule type: Unknown
- Molecular weight: 306.41
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 3.73
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]AMPA from GluA2 LBD (unknown origin) incubated for 2 hrs by liquid scintillation counting method
- Assay organism: Homo sapiens
- Target name: Glutamate receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@H](Cc1cccc(-c2cccc(O)c2)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3759959
- Molecule type: Small molecule
- Molecular weight: 257.29
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.55
- LogP: 2.01
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 84000; units nM; pChEMBL 4.08

## Query Molecule B
- Canonical SMILES: N[C@@H](Cc1cc(Cl)c(Cl)c(-c2cncc(O)c2)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3758336
- Molecule type: Small molecule
- Molecular weight: 327.17
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 96.44
- LogP: 2.72
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.65