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 MCF10A cells assessed as reduction in cell viability by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF-10A
- Target name: MCF-10A
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2ccc3nc(-c4ccc5nc(CNC(=O)CCCCCCCCCC(=O)NCc6nc7ccc(-c8nc9ccc(N%10CCN(C)CC%10)cc9[nH]8)cc7[nH]6)[nH]c5c4)[nH]c3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4226735
- Molecule type: Small molecule
- Molecular weight: 903.15
- Heavy atoms: 67
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 185.88
- LogP: 7.47
- Rotatable bonds: 18
- Ring count: 10
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.05

## 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 IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: CN1CCN(c2ccc3nc(-c4ccc5nc(CNC(=O)CCCCCCCC(=O)NCc6nc7ccc(-c8nc9ccc(N%10CCN(C)CC%10)cc9[nH]8)cc7[nH]6)[nH]c5c4)[nH]c3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL1822709
- Molecule type: Small molecule
- Molecular weight: 875.1
- Heavy atoms: 65
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 185.88
- LogP: 6.69
- Rotatable bonds: 16
- Ring count: 10
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL60 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)C1=C2Nc3cc(OC)ccc3[C@@]23CCN2CC=C[C@@]([C@@H](C)O)(C1)[C@H]23
- Properties:
- ChEMBL ID: CHEMBL2011513
- Molecule type: Small molecule
- Molecular weight: 382.46
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 71.03
- LogP: 2.2
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6300; units nM; pChEMBL 5.2

## Query Molecule B
- Canonical SMILES: CC[C@]12C=CCN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1cc(O)ccc14)[C@@H]32
- Properties:
- ChEMBL ID: CHEMBL2011510
- Molecule type: Small molecule
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 61.8
- LogP: 2.93
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Positive allosteric modulation of human muscarinic acetylcholine receptor M1 expressed in flpIn-CHO cells assessed as potentiation of acetylcholine-mediated IP1 accumulation at 10 uM measured after 1 hr by based HTRF assay relative to control
- Assay organism: Homo sapiens
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2ccc(Cn3cc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)c4ncccc43)cc2)cn1
- Properties:
- ChEMBL ID: CHEMBL4225249
- Molecule type: Small molecule
- Molecular weight: 500.6
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 85.49
- LogP: 4.18
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.42

## 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: Cn1cc(-c2ccc(Cn3nc(C(=O)N[C@H]4CCCC[C@@H]4O)c4ccccc43)cc2)cn1
- Properties:
- ChEMBL ID: CHEMBL4227561
- Molecule type: Small molecule
- Molecular weight: 429.52
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.97
- LogP: 3.52
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human A549 cells cancer stem cells incubated for 72 hrs by cell-titer Glo luminescence assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnc5ccccn45)cc32)c1C
- Properties:
- ChEMBL ID: CHEMBL3731990
- Molecule type: Small molecule
- Molecular weight: 496.62
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 94.53
- LogP: 4.51
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17220; units nM; pChEMBL 4.76

## Query Molecule B
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(-c4ccc(C(=O)c5ccccc5)cc4)ccc32)c1C
- Properties:
- ChEMBL ID: CHEMBL3730406
- Molecule type: Small molecule
- Molecular weight: 560.7
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 94.3
- LogP: 6.09
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against rat HBZY-1 cells assessed as cell viability at 10 uM after 48 hrs by MTT assay
- Assay organism: Rattus norvegicus
- Assay cell type: HBZY-1
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1OC
- Properties:
- ChEMBL ID: CHEMBL61100
- Molecule type: Small molecule
- Molecular weight: 346.34
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.29
- LogP: 2.44
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.63

## 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: COC(=O)C1=CC(=O)C=C(OC)C12Oc1cc(C)cc(OC)c1C2=O
- Properties:
- ChEMBL ID: CHEMBL2397918
- Preferred name: TRYPACIDIN
- Molecule type: Small molecule
- Molecular weight: 344.32
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 88.13
- LogP: 1.53
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Megakaryocyte-associated tyrosine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCC(C)Nc1nc(/C=C/c2c(Cl)cc(Cl)cc2Cl)nc2ccc(N)cc12
- Properties:
- ChEMBL ID: CHEMBL4090364
- Molecule type: Small molecule
- Molecular weight: 506.91
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 67.07
- LogP: 7.27
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14700; units nM; pChEMBL 4.83

## Query Molecule B
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JAK2 JH1 domain (unknown origin) using Carboxyfluorescein-Ahx-GGEEEEYFELVKKKK peptide as substrate incubated for 60 mins in the presence of ATP by caliper microfluidic mobility shift technology
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1Nc1cc(Nc2ccccn2)ncc1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5409666
- Molecular weight: 335.37
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 102.16
- LogP: 3.07
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
- Properties:
- ChEMBL ID: CHEMBL1789941
- Preferred name: RUXOLITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 306.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.18
- LogP: 3.47
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in pilocarpine-induced status epilepticus Sprague-Dawley albino rat model assessed as minimal motor impairment at 100 mg/kg, ip after 0.25 hr by rotarod test
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC1(C)C(COC(N)=O)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL2086999
- Molecule type: Small molecule
- Molecular weight: 171.24
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 52.32
- LogP: 1.76
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: CCC(C)CCOC(N)=O
- Properties:
- ChEMBL ID: CHEMBL2086997
- Molecule type: Small molecule
- Molecular weight: 145.2
- Heavy atoms: 10
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 52.32
- LogP: 1.52
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Herbicidal activity against Brassica juncea assessed as growth inhibition at 150 g/ha
- Assay organism: Brassica juncea
- Target name: Brassica juncea
- Target type: ORGANISM
- Target organism: Brassica juncea

## Reference Molecule A
- Canonical SMILES: CO/C=C(/C(=O)OC)c1ccccc1Cn1c(C)nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2F)c1=O
- Properties:
- ChEMBL ID: CHEMBL2271753
- Molecule type: Small molecule
- Molecular weight: 524.96
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 121.52
- LogP: 2.72
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.27

## 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: CCS(=O)(=O)Nc1cc(-n2nc(C)n(Cc3ccccc3/C(=N\OC)C(=O)OC)c2=O)c(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL2271762
- Molecule type: Small molecule
- Molecular weight: 556.43
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 133.88
- LogP: 2.98
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Phototoxicity in Swiss albino mouse exposed to 4 hrs of 18 J/cm'2 UV light irradiation assessed as erythema at 140 mg/kg, po after 96 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
- Properties:
- ChEMBL ID: CHEMBL561
- Preferred name: LOMEFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 351.35
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.57
- LogP: 1.8
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCC(N4CCCCC4)CC3)c([N+](=O)[O-])cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL464091
- Molecule type: Small molecule
- Molecular weight: 440.5
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 108.92
- LogP: 3.4
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Platelet-derived growth factor receptor beta (PDGFr)
- Assay organism: Mus musculus
- Target name: Platelet-derived growth factor receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCNC(=O)c1c([Se][Se]c2c(C(=O)NCCN(CC)CC)c3ccccc3n2C)n(C)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL263666
- Molecule type: Small molecule
- Molecular weight: 702.66
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.54
- LogP: 2.09
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.19

## 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 3400; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: CNC(=O)c1c(SSc2c(C(=O)NC)c3ccccc3n2C)n(C)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL342929
- Molecule type: Small molecule
- Molecular weight: 438.58
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 68.06
- LogP: 4.19
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 4.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against Plasmodium falciparum NF10 after 72 hrs by SYBR green assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL22
- Preferred name: TRIMETHOPRIM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 290.32
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 105.51
- LogP: 1.26
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39605; units nM; pChEMBL 4.4

## Query Molecule B
- Canonical SMILES: Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1
- Properties:
- ChEMBL ID: CHEMBL585
- Preferred name: TRIAMTERENE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 253.27
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 129.62
- LogP: 0.83
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 4.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug level in human liver microsomes assessed as compound formation treated with 50 uM amiodarone for 60 mins by UPLC-Q/TOF mass spectrometry in presence of NADPH
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Liver microsome
- Target type: TISSUE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCOc1c(I)cc(C(=O)c2c(CCC(C)O)oc3ccccc23)cc1I
- Properties:
- ChEMBL ID: CHEMBL3526949
- Molecule type: Small molecule
- Molecular weight: 661.32
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 62.91
- LogP: 5.91
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.2

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text metabolite_detected

## Query Molecule B
- Canonical SMILES: CCCCc1oc2cc(O)ccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
- Properties:
- ChEMBL ID: CHEMBL3527155
- Molecule type: Small molecule
- Molecular weight: 661.32
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 62.91
- LogP: 6.64
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferation activity against human MCF7 cells assessed as reduction in cell viability under hypoxic conditions by MTT 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: NS(=O)(=O)c1ccc(N/N=C(/CS(=O)(=O)c2ccccc2)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4853768
- Molecule type: Unknown
- Molecular weight: 429.52
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 118.69
- LogP: 2.62
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.44

## 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 IC50; relation =; value 3970; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(C(=O)N/N=C\c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4854050
- Molecule type: Unknown
- Molecular weight: 321.33
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 101.62
- LogP: 1.24
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CYP2D6 (unknown origin) at 10 uM
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2D6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CC(c1ccccc1)c1ccccc1)NC[C@H](O)CNCC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL5433771
- Molecular weight: 394.56
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 61.36
- LogP: 3.86
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: O=C(NC[C@H](O)CNCC1CCCCC1)C(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5439275
- Molecular weight: 380.53
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 61.36
- LogP: 3.47
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1