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 HIV1 reverse transcriptase p66/p51 K103N mutant using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=c1cc(COCc2ccc(Cl)cc2)n(COCc2ccccc2)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL3798287
- Molecule type: Small molecule
- Molecular weight: 386.84
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.32
- LogP: 3.08
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.65

## 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 52000; units nM; pChEMBL 4.28

## 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: 0.16

Answer: 6.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity at human PTH/PTH-related peptide receptor expressed in HEK293 cells assessed as induction of luciferase activity by CRE-luciferase reporter assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Parathyroid hormone/parathyroid hormone-related peptide receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL526677
- Molecule type: Small molecule
- Molecular weight: 1981.29
- Heavy atoms: 142
- Hydrogen bond donors: 25
- Hydrogen bond acceptors: 25
- TPSA: 761.24
- LogP: -0.36
- Rotatable bonds: 59
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.92; units nM; pChEMBL 9.04

## Query Molecule B
- Canonical SMILES: CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL450474
- Molecule type: Protein
- Molecular weight: 1652.97
- Heavy atoms: 117
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 22
- TPSA: 707.72
- LogP: -4.81
- Rotatable bonds: 57
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenylglucopyranoside as substrate preincubated for 10 mins followed by substrate addition and measured by absorbance based analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1-c1nn(CNN2CCOCC2)c(=S)o1
- Properties:
- ChEMBL ID: CHEMBL5403836
- Molecular weight: 307.38
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 81.48
- LogP: 1.25
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 53580; units nM; pChEMBL 4.27

## Query Molecule B
- Canonical SMILES: C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL404271
- Preferred name: ACARBOSE
- Molecule type: Oligosaccharide
- Max clinical phase: 4
- Molecular weight: 645.61
- Heavy atoms: 44
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 19
- TPSA: 321.17
- LogP: -8.56
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 4.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 25.8; units nM; pChEMBL 7.59

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(NC2=CC(c3ccc(C(F)(F)F)cc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5403578
- Molecular weight: 552.56
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 152.66
- LogP: 3.08
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TEAD transcriptional activity in human NCI-H226 cells assessed as luciferase activity measured for 3 days by reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H226
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1C[C@@H](OCc2ccc(C(F)(F)F)cc2)[C@H](c2ccc(S(C)(=O)=O)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL5393742
- Molecular weight: 453.48
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 63.68
- LogP: 3.81
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 153; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: C=CC(=O)N1C[C@@H](Nc2ncc(F)cn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL5433245
- Molecular weight: 410.37
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.35
- LogP: 3.03
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS at 100 uM measured after 1 hr by ANS dye based fluorescence spectra analysis
- Assay organism: Homo sapiens
- Target name: Protein disulfide-isomerase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1cccc(/C=C/C(=O)c2cnccn2)c1
- Properties:
- ChEMBL ID: CHEMBL4483729
- Molecule type: Unknown
- Molecular weight: 235.25
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 66.64
- LogP: 2.24
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: N#Cc1cccc(/C=C/C(=O)c2ccc(O)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4545330
- Molecule type: Unknown
- Molecular weight: 249.27
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 61.09
- LogP: 3.16
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against drug resistant Plasmodium falciparum 7G8 by [3H]hypoxanthine incorporation assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: O=C(NCCN1CCCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)nc2ccc(F)cc12
- Properties:
- ChEMBL ID: CHEMBL4091762
- Preferred name: CABAMIQUINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 462.57
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.7
- LogP: 3.7
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.4; units nM; pChEMBL 9.4

## Query Molecule B
- Canonical SMILES: O=C(NCCN1CCCC1)c1cc(NCCC2CCOCC2)nc2ccc(Cl)cc12
- Properties:
- ChEMBL ID: CHEMBL4764214
- Molecule type: Unknown
- Molecular weight: 430.98
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 66.49
- LogP: 3.94
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 9.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to PPAR-alpha (unknown origin) by fluorescence-based assay
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL8739
- Preferred name: LINOLENIC ACID
- Molecule type: Small molecule
- Molecular weight: 278.44
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.66
- Rotatable bonds: 13
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.35

## 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 Kd; relation =; value 7.9; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL267476
- Preferred name: LINOLEIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 280.45
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.88
- Rotatable bonds: 14
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 8.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell cycle arrest in human MV4-11 cells assessed as accumulation of cells in sub-G1 phase at 0.5 to 2 uM incubated for 24 hrs by Annexin V-FITC staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: MV4-11
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCNNC(=O)c1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc2ccccc2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL5639965
- Molecular weight: 534.1
- Heavy atoms: 37
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 145.58
- LogP: 1.83
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.16

## 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: CCCNNC(=O)c1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](O)[C@@H](N)Cc2ccccc2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL5639767
- Molecular weight: 534.1
- Heavy atoms: 37
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 145.58
- LogP: 1.83
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human glucagon receptor
- Assay organism: Homo sapiens
- Target name: Glucagon receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc(-c3ccc(Cl)cc3)[nH]c2-c2ccncc2)cc1
- Properties:
- ChEMBL ID: CHEMBL155694
- Molecule type: Small molecule
- Molecular weight: 360.84
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.91
- LogP: 6.07
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1150.8; units nM; pChEMBL 5.94

## Query Molecule B
- Canonical SMILES: Fc1ccc(-c2cc(-c3ccccc3)[nH]c2-c2ccncc2)cc1
- Properties:
- ChEMBL ID: CHEMBL158671
- Molecule type: Small molecule
- Molecular weight: 314.36
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 5.55
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against M1 muscarinic receptor
- Assay organism: Homo sapiens
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2nc(O)n(C3CCN(Cc4cc5c(cc4Cl)OCO5)CC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL420863
- Molecule type: Small molecule
- Molecular weight: 399.88
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.75
- LogP: 4.27
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 556; units nM; pChEMBL 6.25

## Query Molecule B
- Canonical SMILES: Cc1ccc(CN2CCC(n3c(O)nc4ccccc43)CC2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL114484
- Molecule type: Small molecule
- Molecular weight: 355.87
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.29
- LogP: 4.54
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity at human recombinant histamine H4 receptor-RGS4 fusion protein expressed in Sf9 cells coexpressing Galphai2 and G-beta-1-gamma-2 by steady-state GTPase activity assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Histamine H4 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(CC(=O)/N=C(\N)NCCCc1c[nH]cn1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL483406
- Molecule type: Small molecule
- Molecular weight: 313.41
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 96.16
- LogP: 1.97
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 15.3; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: CC(CC(=O)NC(=N)NCCCc1c[nH]cn1)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL502339
- Molecule type: Small molecule
- Molecular weight: 319.43
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 93.66
- LogP: 2.24
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 8.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in brine shrimp larvae assessed as mortality at 1600 ug/ml after 24 hrs
- Assay organism: Artemia salina
- Target name: Artemia salina
- Target type: ORGANISM
- Target organism: Artemia salina

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)CSc2nc(C)c(C)n2Nc2ccc(C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3091791
- Molecule type: Small molecule
- Molecular weight: 381.5
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 56.15
- LogP: 4.67
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.48

## 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: Cc1nc(SCC(=O)c2ccc(F)c(F)c2)n(Nc2ccc(Cl)cc2)c1C
- Properties:
- ChEMBL ID: CHEMBL3091756
- Molecule type: Small molecule
- Molecular weight: 407.87
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.92
- LogP: 5.28
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor
- Assay organism: Rattus norvegicus
- Assay tissue: Cerebral cortex
- Target name: Serotonin 3 (5-HT3) receptor
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1CCC(NC(=O)c2cccc3[nH]cnc23)CC1
- Properties:
- ChEMBL ID: CHEMBL18473
- Molecule type: Small molecule
- Molecular weight: 258.33
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.02
- LogP: 1.39
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 145; units nM; pChEMBL 6.84

## Query Molecule B
- Canonical SMILES: O=C(OC1CN2CCC1CC2)c1cccc2[nH]cnc12
- Properties:
- ChEMBL ID: CHEMBL275356
- Molecule type: Small molecule
- Molecular weight: 271.32
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.22
- LogP: 1.81
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells after 72 hrs by sulforhodamine B 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: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
- Properties:
- ChEMBL ID: CHEMBL4165612
- Molecule type: Small molecule
- Molecular weight: 1201.46
- Heavy atoms: 85
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 13
- TPSA: 336.43
- LogP: 0.79
- Rotatable bonds: 14
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 350; units nM; pChEMBL 6.46
- type IC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL44657
- Preferred name: ETOPOSIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 588.56
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 160.83
- LogP: 1.34
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.36