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 HepG2 cells assessed as cell growth inhibition after 72 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: Nc1n[nH]c2cc(-c3cnn(CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccc12
- Properties:
- ChEMBL ID: CHEMBL4879197
- Molecule type: Unknown
- Molecular weight: 434.81
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 101.62
- LogP: 4.32
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7710; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: Cc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)C5CCCC5)n[nH]c4c3)cn2)cc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4861155
- Molecule type: Unknown
- Molecular weight: 510.52
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 104.7
- LogP: 5.52
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 5-LO (unknown origin)
- Assay organism: Homo sapiens
- Target name: Polyunsaturated fatty acid 5-lipoxygenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C/C=C\C=C/CC/C=C/CN(C)C(=O)/C=C(\C)OC)c1nc(C[C@@H](C)[C@H]2OC(=O)c3c(ccc(C)c3O)[C@@H]2O)co1
- Properties:
- ChEMBL ID: CHEMBL5412266
- Molecular weight: 590.72
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 122.33
- LogP: 6
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: C=C(C/C=C\C=C/CC/C=C/CN(C)C(=O)/C=C(\C)OC)c1nc(C[C@H](C)[C@@H]2CC[C@@H](C)C[C@H]2O)co1
- Properties:
- ChEMBL ID: CHEMBL5425983
- Molecular weight: 510.72
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.8
- LogP: 6.51
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against androgen-positive human LNCaP cells assessed as cell growth inhibition measured after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCCCn1cc(COCCOCCOC(=O)CC23CC4CC(CC(C4)C2)C3)nn1
- Properties:
- ChEMBL ID: CHEMBL4787330
- Molecule type: Unknown
- Molecular weight: 758.91
- Heavy atoms: 53
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 122.81
- LogP: 6.82
- Rotatable bonds: 18
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33890; units nM; pChEMBL 4.47

## Query Molecule B
- Canonical SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCn1cc(COCCCOC(=O)CC23CC4CC(CC(C4)C2)C3)nn1
- Properties:
- ChEMBL ID: CHEMBL4756606
- Molecule type: Unknown
- Molecular weight: 686.8
- Heavy atoms: 48
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 113.58
- LogP: 6.03
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 5.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]clonidine from Imidazoline receptor 1 in Sprague-Dawley rat kidney P2 membranes after 45 hrs by liquid scintillation counting
- Assay organism: Rattus norvegicus
- Target name: Nischarin
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Br.Cc1cccc2ccn(CC3=NCCN3)c12
- Properties:
- ChEMBL ID: CHEMBL3798387
- Molecule type: Small molecule
- Molecular weight: 294.2
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.32
- LogP: 2.53
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1004; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CCc1cccc2ccn(CC3=NCCN3)c12.Cl
- Properties:
- ChEMBL ID: CHEMBL3800486
- Molecule type: Small molecule
- Molecular weight: 263.77
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.32
- LogP: 2.63
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human MDA-MB-468 cells at 100 microM
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: MDA-MB-468
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1c(C(=O)Nc2cccc(F)c2)sc2nc3c(cc12)C(=O)CCC3
- Properties:
- ChEMBL ID: CHEMBL3132937
- Molecule type: Small molecule
- Molecular weight: 355.39
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.08
- LogP: 3.79
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.73

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1c(C(=O)Nc2cccc(Cl)c2Cl)sc2nc3c(cc12)C(=O)CCC3
- Properties:
- ChEMBL ID: CHEMBL3132939
- Molecule type: Small molecule
- Molecular weight: 406.29
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.08
- LogP: 4.96
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.71

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 after 48 hrs by MTT assay
- 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: COc1cc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
- Properties:
- ChEMBL ID: CHEMBL4276683
- Molecule type: Small molecule
- Molecular weight: 846.83
- Heavy atoms: 58
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 108.03
- LogP: 9.27
- Rotatable bonds: 7
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3410; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: COc1cc(NS(=O)(=O)c2ccc(Cl)nc2)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
- Properties:
- ChEMBL ID: CHEMBL4281208
- Molecule type: Small molecule
- Molecular weight: 813.37
- Heavy atoms: 57
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 120.92
- LogP: 8.01
- Rotatable bonds: 7
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human mixed lymphocyte response (MLR)
- Assay organism: Homo sapiens
- Target name: Homo sapiens
- Target type: ORGANISM
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OCC(=O)Nc4ccc(C)cc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
- Properties:
- ChEMBL ID: CHEMBL295945
- Molecule type: Small molecule
- Molecular weight: 939.2
- Heavy atoms: 67
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 196.46
- LogP: 6.44
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.02; units nM; pChEMBL 10.7

## Query Molecule B
- Canonical SMILES: CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OCC(=O)Nc4ccc(OC)cc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
- Properties:
- ChEMBL ID: CHEMBL266263
- Molecule type: Small molecule
- Molecular weight: 955.2
- Heavy atoms: 68
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 205.69
- LogP: 6.14
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 10.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydrase assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCc1ccc(S(N)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL419
- Preferred name: MAFENIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 186.24
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 86.18
- LogP: -0.21
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 25000; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C
- Properties:
- ChEMBL ID: CHEMBL19
- Preferred name: METHAZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 236.28
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 107.41
- LogP: -1.42
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Tryptophan hydroxylase 1 (unknown origin) incubated for 4 hrs by fluorescence based assay
- Assay organism: Homo sapiens
- Target name: Tryptophan 5-hydroxylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1.Cl
- Properties:
- ChEMBL ID: CHEMBL4796268
- Molecule type: Unknown
- Molecular weight: 583.4
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 142.17
- LogP: 4.93
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 64; units nM; pChEMBL 7.19

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2nc(-c3ccc(C[C@H](N)C(=O)O)cc3)no2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL4761947
- Molecule type: Unknown
- Molecular weight: 375.81
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 111.47
- LogP: 2.79
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(S(C)(=O)=O)ccc21
- Properties:
- ChEMBL ID: CHEMBL203453
- Molecule type: Small molecule
- Molecular weight: 384.33
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.17
- LogP: 4.58
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 54; units nM; pChEMBL 7.27

## Query Molecule B
- Canonical SMILES: CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(CO)cc21
- Properties:
- ChEMBL ID: CHEMBL206697
- Molecule type: Small molecule
- Molecular weight: 336.26
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 32.26
- LogP: 4.67
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CGP39653 from NMDA receptor in rat cortical synaptosome
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Glutamate NMDA receptor
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cnn(O)c1C(N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL503142
- Molecule type: Small molecule
- Molecular weight: 171.16
- Heavy atoms: 12
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 101.37
- LogP: -0.49
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 22000; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: NC(C(=O)O)c1ccnn1O
- Properties:
- ChEMBL ID: CHEMBL504772
- Molecule type: Small molecule
- Molecular weight: 157.13
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 101.37
- LogP: -0.8
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDE9A (unknown origin)
- Assay organism: Homo sapiens
- Target name: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL2180073
- Molecule type: Small molecule
- Molecular weight: 395.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.27
- LogP: 2.3
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22; units nM; pChEMBL 7.66

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN(Cc2ccc(C(=O)NO)cc2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5619732
- Molecular weight: 452.52
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 125.37
- LogP: 1.83
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 6.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Candida albicans incubated for 4 days by broth microdilution method
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c(O)c1O)C(=O)[C@H](Cc1ccc(O)cc1)CO2
- Properties:
- ChEMBL ID: CHEMBL3594088
- Molecule type: Small molecule
- Molecular weight: 316.31
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.22
- LogP: 2.25
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.75

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1/C(=C/c2ccc(O)cc2)COc2cc(O)cc(O)c21
- Properties:
- ChEMBL ID: CHEMBL1077616
- Molecule type: Small molecule
- Molecular weight: 284.27
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 2.46
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
- Assay organism: Sus scrofa
- Target name: cGMP-specific 3',5'-cyclic phosphodiesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CNc2nnc(N3CCC(O)CC3)c3cc(Cl)c(Cl)cc23)cc1Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL557200
- Molecule type: Small molecule
- Molecular weight: 504.25
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 70.51
- LogP: 5.59
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.86; units nM; pChEMBL 9.07

## Query Molecule B
- Canonical SMILES: COc1ccc(CNc2nnc(N3CCNCC3)c3ccc(C#N)cc23)cc1Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL554047
- Molecule type: Small molecule
- Molecular weight: 445.35
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 86.1
- LogP: 3.61
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 8.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-oxytocin from rat oxytocin receptor expressed in CHO cells
- Assay organism: Rattus norvegicus
- Assay cell type: CHO
- Target name: Oxytocin receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CO/N=C1/C[C@@H](CO)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL1254025
- Preferred name: NOLASIBAN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 338.41
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.13
- LogP: 2.87
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 210; units nM; pChEMBL 6.68

## Query Molecule B
- Canonical SMILES: CCN(Cc1cccnc1)C(=O)c1ccc(Cl)c([C@]2(C)C(=O)N(Cc3ccc(OC)cc3OC)c3ccc(Cl)cc32)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL1253499
- Molecule type: Small molecule
- Molecular weight: 641
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 71.97
- LogP: 7.34
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 8.8