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 biofilm formation of Candida albicans SC5314 incubated for 48 hrs by XTT assay
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
- Properties:
- ChEMBL ID: CHEMBL3344125
- Molecule type: Small molecule
- Molecular weight: 849.07
- Heavy atoms: 59
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 16
- TPSA: 273.36
- LogP: 1.29
- Rotatable bonds: 25
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1500; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: CC[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](C)CO
- Properties:
- ChEMBL ID: CHEMBL3344128
- Molecule type: Small molecule
- Molecular weight: 905.17
- Heavy atoms: 63
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 16
- TPSA: 273.36
- LogP: 2.56
- Rotatable bonds: 27
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Irreversible agonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cells assessed as induction of positive change of cellular impedance at 1 uM incubated for 1.5 hrs followed by addition of 1 uM A1AR selective antagonist SLV320 by xCELLigence real-time cell analysis
- Assay organism: Homo sapiens
- Assay cell type: Flp-In-CHO
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](n2cnc3c(Nc4ccc(CNC(=S)Nc5ccc(N=C=S)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4746617
- Molecule type: Unknown
- Molecular weight: 564.65
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 161.97
- LogP: 2.4
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.14

## 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: OC[C@H]1O[C@@H](n2cnc3c(Nc4ccc(CN=C=S)cc4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4741079
- Molecule type: Unknown
- Molecular weight: 414.45
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 137.91
- LogP: 0.78
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Streptococcus pneumoniae DAW30 by micro-broth dilution method
- Assay organism: Streptococcus pneumoniae
- Target name: Streptococcus pneumoniae
- Target type: ORGANISM
- Target organism: Streptococcus pneumoniae

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H]1C(O)=C(C#N)C(=O)N1Cc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL406158
- Molecule type: Small molecule
- Molecular weight: 288.32
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.33
- LogP: 2.92
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.93

## 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#CC1=C(O)[C@H](Cc2ccccc2)N(Cc2ccccc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL410717
- Molecule type: Small molecule
- Molecular weight: 304.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.33
- LogP: 2.98
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PTPRC
- Target name: Receptor-type tyrosine-protein phosphatase C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)C(=O)Nc1ccc2cc[nH]c2c1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL341806
- Molecule type: Small molecule
- Molecular weight: 248.19
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 119.49
- LogP: 0.89
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: O=C(O)C(=O)Nc1ccc(I)cc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL336908
- Molecule type: Small molecule
- Molecular weight: 335.05
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 103.7
- LogP: 1.01
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 4.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]NMS from EGFP-fused human M1 receptor N-terminal truncated at 17 residues expressed in HEK293 cells after 22 hrs by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1C(=O)CCCN1CCC(CCCCCN)CC1
- Properties:
- ChEMBL ID: CHEMBL2206335
- Molecule type: Small molecule
- Molecular weight: 330.52
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.33
- LogP: 4.19
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1949.84; units nM; pChEMBL 5.71

## Query Molecule B
- Canonical SMILES: C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL376897
- Preferred name: METHSCOPOLAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 318.39
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.06
- LogP: 1.06
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 1
- Fraction Csp3: 0.61
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 10.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of mitotic arrest in human NCI-H460 cells assessed as abnormal mitotic spindle morphology at 3 times of GI50 incubated for 15 hrs by immunostaining based fluorescence microscopy
- 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: COc1cc(/C=C/C(=O)c2cc3ccccc3s2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4579530
- Molecule type: Unknown
- Molecular weight: 354.43
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 44.76
- LogP: 4.82
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.47

## 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: COc1cc(/C=C/C(=O)c2ccc(C)s2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4517106
- Molecule type: Unknown
- Molecular weight: 318.39
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 44.76
- LogP: 3.98
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Matrix metalloprotease-2
- Assay organism: Homo sapiens
- Target name: 72 kDa type IV collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL88896
- Molecule type: Small molecule
- Molecular weight: 381.45
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.47
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: CC(C)C(NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL421882
- Molecule type: Small molecule
- Molecular weight: 412.31
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.47
- LogP: 3.5
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against proliferation of MCF-7 (ER Positive) breast cancer 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: COC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
- Properties:
- ChEMBL ID: CHEMBL186639
- Molecule type: Small molecule
- Molecular weight: 521.7
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 104.46
- LogP: 5.35
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.49

## 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 IC50; relation =; value 80; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)NCCCCCCNC(=O)CCCCC3SC[C@@H]4NC(=O)N[C@H]34)CC[C@]3(C)C(C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)C2C1
- Properties:
- ChEMBL ID: CHEMBL189340
- Molecule type: Small molecule
- Molecular weight: 816.17
- Heavy atoms: 58
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 157.26
- LogP: 7.72
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against human A549 cells xenografted in BALB/c nude mouse assessed as increase in apoptosis at 2 mg/kg measured after 14 days by tunel staining based analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c[n+](C)c2c1C(=O)c1cc3ccccc3cc1C2=O.[I-]
- Properties:
- ChEMBL ID: CHEMBL5411686
- Molecular weight: 404.21
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 42.95
- LogP: -1.22
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.27

## 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: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to duplex circulating tumor-DNA (unknown origin) assessed as bathochromic shift at 20 uM by UV/visible spectroscopic analysis
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[N+]1(C)CCN(c2ccc3c(N4CC[N+](C)(C)CC4)c(C#N)c4nc5ccccc5n4c3c2)CC1.[I-].[I-]
- Properties:
- ChEMBL ID: CHEMBL3977650
- Molecule type: Small molecule
- Molecular weight: 723.45
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 47.57
- LogP: -2.69
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.17

## 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: N#Cc1c(N2CCNCC2)c2ccc(N3CCNCC3)cc2n2c1nc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL3915149
- Molecule type: Small molecule
- Molecular weight: 411.51
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 71.63
- LogP: 2.33
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate after 10 mins in presence of NADP by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 2C9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1109
- Preferred name: SULFAPHENAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 314.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 90.01
- LogP: 2.26
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 847; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCN(S(C)(=O)=O)CC3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL4453186
- Molecule type: Unknown
- Molecular weight: 518.64
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 111.45
- LogP: 4.24
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro concentration required to reduce cell number to 50% in human postrate carcinoma (PC-3) culture
- 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: Cc1nc2cc3c4c(cccc4c2[nH]1)C(=O)N(CCN(C)CCCN(C)CCN1C(=O)c2cccc4c2c(cc2nc(C)[nH]c24)C1=O)C3=O
- Properties:
- ChEMBL ID: CHEMBL155277
- Molecule type: Small molecule
- Molecular weight: 656.75
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 138.6
- LogP: 4.51
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3220; units nM; pChEMBL 5.49

## Query Molecule B
- Canonical SMILES: Cc1nc2cc3c4c(cccc4c2[nH]1)C(=O)N(CCCN(C)CCCN1C(=O)c2cccc4c2c(cc2nc(C)[nH]c24)C1=O)C3=O
- Properties:
- ChEMBL ID: CHEMBL154953
- Molecule type: Small molecule
- Molecular weight: 613.68
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 135.36
- LogP: 4.97
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 4.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to displace [3H]rauwolscine from cloned human Alpha-2C adrenergic receptor
- Target name: Alpha-2C adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL179334
- Molecule type: Small molecule
- Molecular weight: 608.74
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 117.3
- LogP: 6.43
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 680; units nM; pChEMBL 6.17

## Query Molecule B
- Canonical SMILES: CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL290860
- Molecule type: Small molecule
- Molecular weight: 609.72
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 114.5
- LogP: 6.86
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of HFIP-pretreated amyloid beta (1 to 42) (unknown origin) disaggregation after 48 hrs by silver staining-based SDS-PAGE analysis
- Assay organism: Homo sapiens
- Target name: Amyloid-beta precursor protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL429694
- Preferred name: CONGO RED
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 696.68
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 215.88
- LogP: 1.47
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.11

## 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: COCCCc1ccc2oc(-c3ccc(OC)c(OC)c3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL4066961
- Molecule type: Small molecule
- Molecular weight: 326.39
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.83
- LogP: 4.7
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Virion infectivity factor
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc(Sc2ccccc2-c2cn(-c3c(OC)cccc3OC)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4447255
- Molecule type: Unknown
- Molecular weight: 447.52
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 75.47
- LogP: 4.89
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: COc1cccc(-n2cc(-c3ccccc3Sc3ccc([N+](=O)[O-])cc3)nn2)c1OC
- Properties:
- ChEMBL ID: CHEMBL4584622
- Molecule type: Unknown
- Molecular weight: 434.48
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 92.31
- LogP: 5.01
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.96