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 EGFR overexpressing human MDA-MB-468 cells by MTT assay
- 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: CN1CCN(C(=S)SCCCOc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL1778035
- Molecule type: Small molecule
- Molecular weight: 506.07
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 53.52
- LogP: 5.2
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 52010; units nM; pChEMBL 4.28

## Query Molecule B
- Canonical SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCSC(=S)N1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL1778044
- Molecule type: Small molecule
- Molecular weight: 549.1
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 82.62
- LogP: 4.77
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)/C=C/c1ccc(Oc2c(-c3ccccc3)sc3cc(O)ccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4086258
- Molecule type: Small molecule
- Molecular weight: 388.44
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 6.16
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2306; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: Cc1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL4091541
- Molecule type: Small molecule
- Molecular weight: 402.47
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 6.47
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human CDK16 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 16
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 3943.81; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo antimalarial activity against Plasmodium berghei infected in albino mouse assessed as as protection against infection at 100 mg/kg, po single dose administered 72 hrs prior to infection
- Assay organism: Plasmodium berghei
- Target name: Plasmodium berghei
- Target type: ORGANISM
- Target organism: Plasmodium berghei

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)N1CCN(CCCOc2ccc([C@H]3CC[C@]4(CC3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4099546
- Molecule type: Small molecule
- Molecular weight: 560.76
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 77.54
- LogP: 4.52
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.36

## 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[C@H]1CC[C@@H](Oc2ccc([C@H]3CC[C@]4(CC3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4101597
- Molecule type: Small molecule
- Molecular weight: 453.62
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 62.94
- LogP: 5.82
- Rotatable bonds: 3
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human MCF7 cells assessed as reduction in cell viability at 100 uM measured after 48 hrs by WST-1 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: OCCN1CCN(CC(O)COc2cccc(Cl)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL5596943
- Molecular weight: 314.81
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 56.17
- LogP: 0.69
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.78

## 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: OCCN1CCN(CC(O)COc2cc(Cl)c(Cl)cc2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL5598436
- Molecular weight: 383.7
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 56.17
- LogP: 2
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Lysine-specific demethylase 5A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1c(-c2cnn(C(C)(C)C)c2)[nH]c2c(C#N)cnn2c1=O
- Properties:
- ChEMBL ID: CHEMBL3785583
- Molecule type: Small molecule
- Molecular weight: 324.39
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 91.77
- LogP: 2.64
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 180; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: CC(C)c1c(-c2ccccc2)[nH]c2c(C#N)cnn2c1=O
- Properties:
- ChEMBL ID: CHEMBL4454253
- Molecule type: Unknown
- Molecular weight: 278.32
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 73.95
- LogP: 2.68
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human MINK1 at 1 uM
- Assay organism: Homo sapiens
- Target name: Misshapen-like kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc2ncc(Br)n2n1
- Properties:
- ChEMBL ID: CHEMBL2436439
- Molecule type: Small molecule
- Molecular weight: 232.47
- Heavy atoms: 11
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.19
- LogP: 2.15
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: c1ccc(-n2cc(-c3cnc4ccc(NC5CCNCC5)nn34)cn2)cc1
- Properties:
- ChEMBL ID: CHEMBL2436454
- Molecule type: Small molecule
- Molecular weight: 359.44
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 72.07
- LogP: 2.75
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for inhibitory activity against H69 human lung cancer cell line
- Assay organism: Homo sapiens
- Assay cell type: NCI-H69
- Target name: NCI-H69
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 870; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: COc1ccc2[nH]c3c(C)c4ccnc(C)c4cc3c2c1
- Properties:
- ChEMBL ID: CHEMBL357631
- Molecule type: Small molecule
- Molecular weight: 276.34
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.91
- LogP: 4.49
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in human THP1 cells assessed as inhibition of PMA-induced LOX-1 expression at 10 uM incubated for 2 hrs prior to PMA challenge measured after 36 hrs by RT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: THP-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=N\OCC(=O)Nc1ccc(C(F)(F)F)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL3121393
- Molecule type: Small molecule
- Molecular weight: 469.44
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.3
- LogP: 3.6
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.51

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: C/C(=N\OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C1=C(O)c2ccccc2S(=O)(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL3121396
- Molecule type: Small molecule
- Molecular weight: 503.89
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.3
- LogP: 4.25
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in C57BL6/J mouse model of TLR3-induced acute airway inflammation assessed as inhibition of elevated KC gene expression in lung at 10 mg/kg, ip pre-treated 1 day before poly(I:C) stimulation followed by compound re-dosing at 10 mg/kg, ip before another poly(I:C) stimulation and measured after 1 day post last poly(I:C) stimulation
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H](O)CN4CCCCC4)c(C)c3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL4455209
- Molecule type: Unknown
- Molecular weight: 467.56
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 81.37
- LogP: 4.32
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.53

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H](O)CN4CCN(C)CC4)c(C)c3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL4557050
- Molecule type: Unknown
- Molecular weight: 482.58
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 84.61
- LogP: 3.08
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 by UV-visible scanning spectrophotometric analysis
- Assay organism: Mycobacterium tuberculosis
- Target name: Cytochrome P450
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: Cc1cc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4475712
- Molecule type: Unknown
- Molecular weight: 340.38
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 98.66
- LogP: 1.17
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.67

## 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 Kd; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: Cc1cc(O)ccc1C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4457675
- Molecule type: Unknown
- Molecular weight: 340.38
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 98.66
- LogP: 1.17
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4 (unknown origin) using BFC as substrate
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC/C=C\CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
- Properties:
- ChEMBL ID: CHEMBL4096305
- Molecule type: Small molecule
- Molecular weight: 362.52
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 54.18
- LogP: 2.99
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13000; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: NCC1=C(CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CCCC1
- Properties:
- ChEMBL ID: CHEMBL4167521
- Molecule type: Small molecule
- Molecular weight: 416.61
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 54.18
- LogP: 4.3
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MED
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo minimum effective dose inhibition of neuropathic pain (formalin test) upon p.o. administration; Not active.
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Oc1nc2cc(C#CCN3CCC(O)(Cc4ccc(F)cc4)CC3)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL19576
- Molecule type: Small molecule
- Molecular weight: 379.44
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 72.38
- LogP: 2.83
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.61

## 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 MED; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1Cc2cc(C#CCN3CCC(Cc4ccc(F)cc4)CC3)ccc2N1
- Properties:
- ChEMBL ID: CHEMBL19957
- Molecule type: Small molecule
- Molecular weight: 362.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 3.63
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Cryptococcus neoformans H99 at 100 ug/ml measured at 48 hrs by serial dilution method
- Assay organism: Cryptococcus neoformans
- Target name: Cryptococcus neoformans
- Target type: ORGANISM
- Target organism: Cryptococcus neoformans

## Reference Molecule A
- Canonical SMILES: CCCCCCCc1cc(OC(=O)c2c(CCCCCCC)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)cc(O)c1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4638792
- Molecule type: Unknown
- Molecular weight: 648.75
- Heavy atoms: 46
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 11
- TPSA: 214.44
- LogP: 4.26
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.07

## 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: CCCCCCCc1cc(OC(=O)c2c(CCCCCCC)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)cc(O)c1C(=O)O[C@@H]1C(=O)C(CO)=C[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4642663
- Molecule type: Unknown
- Molecular weight: 804.88
- Heavy atoms: 57
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 16
- TPSA: 281.2
- LogP: 2.31
- Rotatable bonds: 19
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: DRUGMATRIX: Calcium Channel Type L, Phenylalkylamine radioligand binding (ligand: [3H] (-)-Desmethoxyverapamil (D-888))
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1
- Properties:
- ChEMBL ID: CHEMBL783
- Preferred name: NATEGLINIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 317.43
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 66.4
- LogP: 3.26
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.85

## 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 Ki; text Not Active; comment Inhibition < 50% @ 10 uM and thus dose-reponse curve not measured

## Query Molecule B
- Canonical SMILES: CCOc1ccc(NC(C)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL16073
- Preferred name: PHENACETIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 179.22
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 2.04
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0