jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human U87MG cells assessed as inhibition of cell growth after 48 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: c1ccc(-c2cc3ccccc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL75756
- Preferred name: 2-PHENYL-1H-INDOLE
- Molecule type: Small molecule
- Molecular weight: 193.25
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 0
- TPSA: 15.79
- LogP: 3.83
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccccc1-c1cc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL1449007
- Preferred name: 2-(2'-METHOXYPHENYL)-1H-INDOLE
- Molecule type: Small molecule
- Molecular weight: 223.28
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 25.02
- LogP: 3.84
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of electron transport protein complex 3-mediated cellular respiration in digitonin-permeabilized human T47D cells at 10 to 30 nM presence of succinate
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=CC/C=C\Cc1csc(C(C)(C)[C@H](O)C/C=C\C(=C)CCNC(=O)OC)n1
- Properties:
- ChEMBL ID: CHEMBL490508
- Preferred name: MYCOTHIAZOLE
- Molecule type: Small molecule
- Molecular weight: 404.58
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.45
- LogP: 4.71
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.39

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C
- Properties:
- ChEMBL ID: CHEMBL211501
- Preferred name: ANTIMYCIN A
- Molecule type: Small molecule
- Molecular weight: 548.63
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 157.33
- LogP: 3.48
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1N=C(c2ccc(F)cc2)CC1c1cccc(OS(N)(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL4561870
- Molecule type: Unknown
- Molecular weight: 377.4
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 102.06
- LogP: 2.11
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2460.2; units nM; pChEMBL 5.61

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1nnc(S(N)(=O)=O)s1
- Properties:
- ChEMBL ID: CHEMBL20
- Preferred name: ACETAZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 222.25
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.04
- LogP: -0.86
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 7.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at delta opioid receptor in electrically-induced ddY mouse vas deferens assessed as effect on DPDPE-induced inhibition of electrically-stimulated contraction at 10 uM
- Assay organism: Mus musculus
- Assay tissue: Vas deferens
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Oc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
- Properties:
- ChEMBL ID: CHEMBL469027
- Molecule type: Small molecule
- Molecular weight: 468.6
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 57.86
- LogP: 4.38
- Rotatable bonds: 2
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 3.16; units nM; pChEMBL 8.5

## Query Molecule B
- Canonical SMILES: COc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
- Properties:
- ChEMBL ID: CHEMBL511773
- Molecule type: Small molecule
- Molecular weight: 482.62
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.86
- LogP: 4.69
- Rotatable bonds: 3
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn2c(CO)c(-c3ccc(OCc4ccccc4)c([N+](=O)[O-])c3)nc2cn1
- Properties:
- ChEMBL ID: CHEMBL1277737
- Molecule type: Small molecule
- Molecular weight: 390.4
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 102.79
- LogP: 3.68
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.4

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cn2cc(C(C)(C)C)nc2cn1
- Properties:
- ChEMBL ID: CHEMBL1275907
- Molecule type: Small molecule
- Molecular weight: 189.26
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.19
- LogP: 2.34
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiaggregating activity in Homo sapiens (human) platelet rich plasma assessed as inhibition of collagen-induced platelet aggregation at 10 uM incubated for 4 min prior to collagen-induction measured for 5.5 min by turbidometric analysis
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Assay cell type: Platelet
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc[n+](Cc2ccc(Br)cc2)c1)N1CCN(c2ncccn2)CC1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL2263087
- Molecule type: Small molecule
- Molecular weight: 519.24
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.21
- LogP: -0.46
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.44

## 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(c1ccc[n+](Cc2ccc(F)cc2)c1)N1CCN(c2ccccc2Cl)CC1.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL2263084
- Molecule type: Small molecule
- Molecular weight: 446.35
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 27.43
- LogP: 0.78
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat VAP-1 expressed in CHO cells using 14C-benzylamine as substrate preincubated for 20 mins followed by substrate addition measured after 1 hr by scintillation spectrometric analysis
- Assay organism: Rattus norvegicus
- Assay cell type: CHO
- Target name: Amine oxidase [copper-containing] 3
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN(Cc1cccc(-c2ccc(N3CCOCC3)cc2)c1)C(=O)CN.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3923237
- Molecule type: Small molecule
- Molecular weight: 429.47
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 133.4
- LogP: 1.26
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 36; units nM; pChEMBL 7.44

## Query Molecule B
- Canonical SMILES: CN(Cc1cccc(-c2ccc(Cl)cc2)c1)C(=O)CN.Cl
- Properties:
- ChEMBL ID: CHEMBL3894903
- Molecule type: Small molecule
- Molecular weight: 325.24
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.33
- LogP: 3.35
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of recombinant human C-terminal 4His-tagged CYP46A1 delta(2 to 50) Y427A mutant expressed in Escherichia coli at 20 uM using cholesterol as substrate measured after 30 mins in presence of cytochrome P450 oxidoreductase by gas chromatography-mass spectrometry
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1CC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc2N1
- Properties:
- ChEMBL ID: CHEMBL4632958
- Molecule type: Unknown
- Molecular weight: 313.71
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 3.9
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.72

## 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: O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
- Properties:
- ChEMBL ID: CHEMBL223228
- Preferred name: EFAVIRENZ
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.68
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 4.07
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse NIH3T3 cells assessed as inhibition of cell growth measured after 24 hrs by neutral red uptake assay
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: NIH3T3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCN(CC)C(=O)OC1=C(c2cccc3ccccc23)Oc2ccc(N3CCN(C)CC3)cc2-n2cccc21
- Properties:
- ChEMBL ID: CHEMBL5204290
- Molecular weight: 522.65
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 50.18
- LogP: 6.08
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.32

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: CCN(CC)CCCC(C)NC(=O)OC1=C(c2cccc3ncccc23)Oc2cc3ccccc3cc2-n2cccc21
- Properties:
- ChEMBL ID: CHEMBL5189693
- Molecular weight: 560.7
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.62
- LogP: 7.63
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against mouse L1210 cells allografted in BDF1 mouse assessed as survival at 50 mg/kg, ip administered as single dose measured on day 30 relative to vehicle-treated control
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1CO
- Properties:
- ChEMBL ID: CHEMBL3273192
- Molecule type: Small molecule
- Molecular weight: 425.53
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 136.9
- LogP: 1.91
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.32

## 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: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1OC(=O)CCCCCCC/C=C\CCCCCCCC.Cl
- Properties:
- ChEMBL ID: CHEMBL3273222
- Molecule type: Small molecule
- Molecular weight: 808.59
- Heavy atoms: 56
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 142.97
- LogP: 11.04
- Rotatable bonds: 34
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
- Assay tissue: Cortex
- Target name: Voltage-dependent L-type calcium channel subunit alpha-1D
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2Sc3ccccc3-n3c(CN(C)CCc4ccc(OC)c(OC)c4)ccc32)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL280391
- Molecule type: Small molecule
- Molecular weight: 530.69
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 45.09
- LogP: 6.38
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1584.89; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: COc1ccc(C2Sc3ccccc3-n3c(CN4CCOCC4)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL26239
- Molecule type: Small molecule
- Molecular weight: 392.52
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 26.63
- LogP: 4.51
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Melanocortin receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(N(C(=O)CN2C=CN(c3ccccc3)C(=O)C(Cc3n[nH]c4cc(F)ccc34)C2=O)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL590281
- Molecule type: Small molecule
- Molecular weight: 555.61
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.84
- LogP: 4.66
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 354.81; units nM; pChEMBL 6.45

## Query Molecule B
- Canonical SMILES: COc1ccc(N(C(=O)CN2C=CN(Cc3ccccc3)C(=O)C(Cc3n[nH]c4ccccc34)C2=O)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL591026
- Molecule type: Small molecule
- Molecular weight: 551.65
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.84
- LogP: 4.51
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for the cytotoxicity to inhibit replication assay against the human colon tumor cell line HCT116
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CC(=O)NCCc1c2c(c3nccc4c3c1Nc1ccccc1-4)NC(=O)CS2
- Properties:
- ChEMBL ID: CHEMBL127939
- Molecule type: Small molecule
- Molecular weight: 430.53
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 83.12
- LogP: 4.63
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16300; units nM; pChEMBL 4.79

## Query Molecule B
- Canonical SMILES: CC(=O)NCCc1c2c(c3nccc4c3c1Nc1ccccc1-4)NC(=O)CS2
- Properties:
- ChEMBL ID: CHEMBL127873
- Preferred name: SHERMILAMINE B
- Molecule type: Small molecule
- Molecular weight: 390.47
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 83.12
- LogP: 3.68
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 4.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimycobacterial activity against Mycobacterium smegmatis MC2 155 infected in Balb/c mouse peritoneal macrophages assessed as increase in iNOS2 mRNA expression at 5 ug/ml after 6 hrs RT-PCR method
- Assay organism: Mycolicibacterium smegmatis
- Target name: Mycolicibacterium smegmatis
- Target type: ORGANISM
- Target organism: Mycolicibacterium smegmatis

## Reference Molecule A
- Canonical SMILES: CC(C)=CCOc1cccc(NC(=O)Nc2cccc(C#N)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4073556
- Molecule type: Small molecule
- Molecular weight: 321.38
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.15
- LogP: 4.55
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.79

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)=CCOc1cccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)c1
- Properties:
- ChEMBL ID: CHEMBL4063775
- Molecule type: Small molecule
- Molecular weight: 341.37
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 93.5
- LogP: 4.58
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bovine pancreas chymotrypsin using N-succinyl-Ala-Ala-Pro-Phe-7-amido-4-methylcoumarin by spectrophotometry
- Assay organism: Bos taurus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C/C(=N/O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL3398148
- Molecule type: Small molecule
- Molecular weight: 390.46
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 105.06
- LogP: 3.64
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 593.56; units nM; pChEMBL 6.23

## Query Molecule B
- Canonical SMILES: CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL76688
- Preferred name: SIVELESTAT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 434.47
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 138.87
- LogP: 2.25
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.71