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 FaDu cells assessed as reduction of cell viability measured after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: FaDu
- Target name: FaDu
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CNc2ccc3c(C)nn(C)c3c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL5439919
- Molecular weight: 297.36
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 59.31
- LogP: 3.21
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6190; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: Cc1nn(C)c2cc(NCc3ccc(F)c(F)c3)ccc12
- Properties:
- ChEMBL ID: CHEMBL5403936
- Molecular weight: 287.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.85
- LogP: 3.77
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for inhibitory activity against renin
- Target name: Renin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H](CO)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL12155
- Molecule type: Small molecule
- Molecular weight: 499.66
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 136.21
- LogP: 1.98
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.29

## 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: CC(C)C[C@@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL274793
- Molecule type: Small molecule
- Molecular weight: 501.63
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 145.44
- LogP: 2.1
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition G9a (unknown origin)
- Assay organism: Homo sapiens
- Target name: Histone-lysine N-methyltransferase EHMT2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNc1cc(C)nc(Nc2ccc(OC)c(C3=CCN(C4CCC4)CCC3)c2)n1
- Properties:
- ChEMBL ID: CHEMBL4757236
- Molecule type: Unknown
- Molecular weight: 393.54
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 62.31
- LogP: 4.61
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.75

## 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 IC50; relation =; value 145; units nM; pChEMBL 6.84

## Query Molecule B
- Canonical SMILES: CNc1cc(C)nc(Nc2ccc(OC)c(C3=CCN(C)CCC3)c2)n1
- Properties:
- ChEMBL ID: CHEMBL4752510
- Molecule type: Unknown
- Molecular weight: 353.47
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 62.31
- LogP: 3.69
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant catalytic CHD1L (unknown origin) preincubated for 10 mins followed by ATP addition measured after 1 hr by plate reader analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2ccc(NC(=O)Cc3cc(Cl)nc4ccccc34)cc2)nc(N2CCCC2)n1
- Properties:
- ChEMBL ID: CHEMBL5086707
- Molecule type: Unknown
- Molecular weight: 472.98
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 83.04
- LogP: 5.51
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2ccc(NC(=O)Cc3c[nH]c4cc(Cl)ccc34)cc2)nc(N2CCCC2)n1
- Properties:
- ChEMBL ID: CHEMBL5069571
- Molecule type: Unknown
- Molecular weight: 460.97
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 85.94
- LogP: 5.44
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of alpha-Synuclein (unknown origin) aggregation assessed as reduction in aggregation during stationary phase at 30 uM measured after 40 to 86 hrs
- Assay organism: Homo sapiens
- Target name: Alpha-synuclein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc2oc(=O)ccc2c1)c1cc(O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL5583798
- Molecular weight: 297.27
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 99.77
- LogP: 2.46
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## 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(/C=C/c1cc(O)ccc1O)Nc1ccc2oc(=O)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL5595203
- Molecular weight: 323.3
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 99.77
- LogP: 2.86
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HL-60 cells assessed as cell growth inhibition
- 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: Cc1cccc(Nc2nnc(SCC(O)CO/N=C3/C(=C4/C(=O)Nc5ccccc54)Nc4ccccc43)s2)c1C
- Properties:
- ChEMBL ID: CHEMBL5172402
- Molecular weight: 570.7
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 120.76
- LogP: 5.56
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12030; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: Cc1ccc(Nc2nnc(SCC(O)CN3C(=O)/C(=C4\Nc5ccccc5C4=O)c4ccccc43)s2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL5193936
- Molecular weight: 555.69
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 107.45
- LogP: 5.42
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human A549 cells assessed as chromatin condensation at antiproliferative IC50 after 24 hrs by Hoechst 33242 staining based confocal microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C\Nc1ccc(O)cc1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL3805533
- Molecule type: Small molecule
- Molecular weight: 399.43
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.15
- LogP: 5.19
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.27

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

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

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)/C=C\Nc2ccc(O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3805926
- Molecule type: Small molecule
- Molecular weight: 411.46
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.38
- LogP: 5.06
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro Oxytocin receptor antagonistic activity against rat uterine strips
- Target name: Oxytocin receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)C(C)(C)SSC[C@@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1790192
- Molecule type: Protein
- Molecular weight: 1035.26
- Heavy atoms: 71
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 15
- TPSA: 399.53
- LogP: -2.83
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 138.04; units nM; pChEMBL 6.86

## Query Molecule B
- Canonical SMILES: CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)C(C)(C)SSC[C@@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(=O)O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1790202
- Molecule type: Protein
- Molecular weight: 1051.26
- Heavy atoms: 72
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 16
- TPSA: 419.76
- LogP: -3.15
- Rotatable bonds: 19
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on cell cycle progression in human HeLa cells assessed as increase in 4N cells at 40 nM
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(F)c2)[nH]c1=O.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3953294
- Molecule type: Small molecule
- Molecular weight: 468.41
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 131.7
- LogP: 1.51
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.42

## 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: COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL9514
- Preferred name: NOCODAZOLE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 301.33
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.08
- LogP: 3.03
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of electrically induced smooth muscle contractions of mouse vas deferens
- 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: CC(C)[C@H](NC(=O)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)NCC(N)=O
- Properties:
- ChEMBL ID: CHEMBL2372213
- Molecule type: Protein
- Molecular weight: 831.03
- Heavy atoms: 57
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 12
- TPSA: 284.17
- LogP: -0.87
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 91.8; units nM; pChEMBL 7.04

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H](NC(=O)[C@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)NCC(N)=O
- Properties:
- ChEMBL ID: CHEMBL284621
- Molecule type: Protein
- Molecular weight: 859.04
- Heavy atoms: 59
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 12
- TPSA: 301.24
- LogP: -0.39
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 6.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli ATCC 25922 at 20 uM
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC[C@@]12[C@@H](O)CC[C@@H](C)[C@]1(C)CC[C@@](C)(O)[C@H]2Cc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4292080
- Molecule type: Small molecule
- Molecular weight: 423.64
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 56.25
- LogP: 6.4
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.49

## 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: CC(C)=CCC[C@@]12C(=O)CC[C@@H](C)[C@]1(C)CC[C@@](C)(O)[C@H]2Cc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4280765
- Molecule type: Small molecule
- Molecular weight: 421.63
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 53.09
- LogP: 6.61
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist potency determined by [35S]GTP gamma-S binding assay using CHO cell lines for Melatonin receptor type 1B
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Melatonin receptor type 1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2cccc(CCNC(C)=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL10878
- Preferred name: AGOMELATINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 243.31
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 2.53
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.1; units nM; pChEMBL 10

## Query Molecule B
- Canonical SMILES: COc1ccc2[nH]cc(CCNC(C)=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL45
- Preferred name: MELATONIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 232.28
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 54.12
- LogP: 1.86
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 9.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at Gal4-fused human full length Nurr1 transfected in human HEK293T cells co-transfected with pFR-Luc/pRL-SV40 assessed as activation of luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Nuclear receptor subfamily 4 group A member 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL1201753
- Preferred name: PITAVASTATIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 421.47
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.65
- LogP: 4.52
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: CN(C)CCOc1ccc(Cl)cc1NC(=O)c1cc2[nH]ccc2cc1Cl
- Properties:
- ChEMBL ID: CHEMBL5415710
- Molecular weight: 392.29
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.36
- LogP: 4.67
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC3 cells expressing Staphylococcus saprophyticus nitroreductase NtrB assessed as reduction in cell viability in presence of NADH as cofactor after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL4459184
- Molecule type: Unknown
- Molecular weight: 304.22
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 141.45
- LogP: 3.15
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## 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 IC50; relation =; value 4980; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1ccc(NCCCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL4469556
- Molecule type: Unknown
- Molecular weight: 420.34
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 196.62
- LogP: 3.62
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT-116 cells incubated for 24 hrs by CCK-8 assay
- 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@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL273862
- Preferred name: HYDROXYCAMPTOTHECIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 364.36
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.65
- LogP: 1.79
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: CCn1cc(C(=O)Nc2ccc(C(=O)NCCN3CCCCC3)cc2)c(=O)c2cc(F)c(N3CCNCC3)cc21
- Properties:
- ChEMBL ID: CHEMBL5204766
- Molecular weight: 548.66
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 98.71
- LogP: 3.04
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.55