jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Glutamate receptor ionotropic, kainate 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCN(CC)C(=O)Oc1ccc(C(=O)Nc2cccc3cc[nH]c23)cc1
- Properties:
- ChEMBL ID: CHEMBL4583491
- Molecule type: Unknown
- Molecular weight: 351.41
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.43
- LogP: 4.26
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.72

## 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: CS(=O)(=O)Nc1ccc(OCC(=O)NCCNc2ccc(Cl)c(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL607819
- Molecule type: Small molecule
- Molecular weight: 432.33
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.53
- LogP: 2.97
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HepG2 cells assessed as reduction in cell viability at 10 uM after 24 hrs by Celltiter-Glo luminescent cell viability assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Cl)n2nc3nc4ccccc4cc3c2n1
- Properties:
- ChEMBL ID: CHEMBL3394483
- Molecule type: Small molecule
- Molecular weight: 268.71
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.08
- LogP: 3.39
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.46

## 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: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL374478
- Preferred name: RIFAMPIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 822.95
- Heavy atoms: 59
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 15
- TPSA: 220.15
- LogP: 4.34
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse NIH/3T3 cells assessed as reduction in cell viability after 72 hrs by MTT 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: C=CC1=C(C)C(=O)C=C2C3=C(CC[C@@]21OC)[C@](C)(OC)C(=O)C=C3
- Properties:
- ChEMBL ID: CHEMBL4742861
- Molecule type: Unknown
- Molecular weight: 326.39
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 3.02
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21600; units nM; pChEMBL 4.67

## Query Molecule B
- Canonical SMILES: C=CC1=C(C)C(=O)C=C2C3=C(CC[C@@]21OC)[C@@](C)(OC)C(=O)C=C3
- Properties:
- ChEMBL ID: CHEMBL4779375
- Molecule type: Unknown
- Molecular weight: 326.39
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 3.02
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at GPR40 in rat RINm cells assessed as increase glucose-stimulated insulin secretion after 1 hr by ELISA
- Assay organism: Rattus norvegicus
- Target name: Free fatty acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL1829174
- Preferred name: FASIGLIFAM
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 524.64
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.13
- LogP: 5.31
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 27000; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: CC#C[C@@H](CC(=O)[O-])c1ccc(OCc2cccc(CN(Cc3ccsc3)C(C)C)c2)cc1.CC#C[C@@H](CC(=O)[O-])c1ccc(OCc2cccc(CN(Cc3ccsc3)C(C)C)c2)cc1.[Ca+2]
- Properties:
- ChEMBL ID: CHEMBL3930086
- Molecule type: Small molecule
- Molecular weight: 961.32
- Heavy atoms: 67
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 105.2
- LogP: 9.59
- Rotatable bonds: 22
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human Jurkat cells assessed as caspase-9 activation at 500 nM after 6 hrs by plate reader analysis
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Jurkat
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)nnn1c3ncccc3c(N=O)c21
- Properties:
- ChEMBL ID: CHEMBL3357019
- Molecule type: Small molecule
- Molecular weight: 279.26
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 81.74
- LogP: 2.84
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.53

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

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

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)nnc1c3cccnc3[nH]c21
- Properties:
- ChEMBL ID: CHEMBL3357016
- Molecule type: Small molecule
- Molecular weight: 250.26
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.69
- LogP: 2.67
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity towards histamine H1 receptor expressed in CHO-K1 cells
- Assay cell type: CHO-K1
- Target name: Histamine H1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)N(O)Cc1ccc(CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)o1
- Properties:
- ChEMBL ID: CHEMBL307609
- Molecule type: Small molecule
- Molecular weight: 454.96
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86.18
- LogP: 4.11
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: NC(=O)N(O)CCC#C[C@@H]1CC[C@@H](CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)O1
- Properties:
- ChEMBL ID: CHEMBL305662
- Molecule type: Small molecule
- Molecular weight: 497.04
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 82.27
- LogP: 3.76
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to serotonin 5-HT5A receptor (unknown origin) by PDSP assay
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 5A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
- Properties:
- ChEMBL ID: CHEMBL1112
- Preferred name: ARIPIPRAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 448.39
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 4.86
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
- Properties:
- ChEMBL ID: CHEMBL85
- Preferred name: RISPERIDONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 410.49
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 64.16
- LogP: 3.59
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human rhinovirus 45 infected in african green monkey Vero cells assessed as inhibition of virus-induced cytopathic effect after 3 days by MTS-based CPE reduction assay
- Assay organism: rhinovirus A45
- Assay cell type: Vero
- Target name: rhinovirus A45
- Target type: ORGANISM
- Target organism: rhinovirus A45

## Reference Molecule A
- Canonical SMILES: C[C@@H](NC(=O)c1cccc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL1163676
- Molecule type: Small molecule
- Molecular weight: 436.49
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.67
- LogP: 5.92
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 990; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=N/O)c3ccccc3)cc21
- Properties:
- ChEMBL ID: CHEMBL283403
- Preferred name: ENVIROXIME
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 358.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.57
- LogP: 2.43
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity at human cloned dopamine receptor D4 stably expressed in CHO cells by [3H]spiperone displacement.
- Assay cell type: CHO
- Target name: D(4) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL42
- Preferred name: CLOZAPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 326.83
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 30.87
- LogP: 3.72
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 16; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: O=Cc1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn12
- Properties:
- ChEMBL ID: CHEMBL346805
- Molecule type: Small molecule
- Molecular weight: 354.84
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.85
- LogP: 3.12
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 8.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Potentiation of CFTR in FRT cells co-expressing human wild-type CFTR and YFP iodide-sensing protein in presence of forskolin measured by High-Throughput Screening method
- Assay organism: Homo sapiens
- Target name: Cystic fibrosis transmembrane conductance regulator
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c(-c2cccc([N+](=O)[O-])c2)nc2ccccc2n1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4068723
- Molecule type: Small molecule
- Molecular weight: 357.37
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 78.03
- LogP: 4.02
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: Nc1ccc([N+](=O)[O-])cc1-c1nc2ccccc2n(Cc2ccccc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL4086433
- Molecule type: Small molecule
- Molecular weight: 372.38
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 104.05
- LogP: 3.6
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against human immunodeficiency virus type 1 (with Y181C resistant mutation) was determined in HeLa-CD4 MAGI assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1c(O)nc2ccc(Cl)cc2c1OCC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL191541
- Molecule type: Small molecule
- Molecular weight: 333.86
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.35
- LogP: 5.51
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 690; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: CCCc1c(O)nc2ccccc2c1OC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL190794
- Molecule type: Small molecule
- Molecular weight: 271.36
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.35
- LogP: 4.21
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of autophosphorylation of N-terminal Myc tagged aurora-A at T288 in human HeLa cells after 2 hrs
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Aurora kinase A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)NC4CCC4)cc3)c(Cl)cnc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL3087823
- Molecule type: Small molecule
- Molecular weight: 436.9
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.72
- LogP: 4.39
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)Nc4cccnc4)cc3)c(Cl)cnc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL3087820
- Molecule type: Small molecule
- Molecular weight: 459.9
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.61
- LogP: 4.76
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.55
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Tryptophan 5-hydroxylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(OC(c2sccc2-c2ccco2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL512353
- Molecule type: Small molecule
- Molecular weight: 504.49
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 137.49
- LogP: 4.68
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1190; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: Cc1cccc(-c2ccccc2C(Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL471380
- Molecule type: Small molecule
- Molecular weight: 522.53
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 124.35
- LogP: 5.34
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at rat androgen receptor
- Assay organism: Rattus norvegicus
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCS[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
- Properties:
- ChEMBL ID: CHEMBL1910418
- Molecule type: Small molecule
- Molecular weight: 310.42
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.4
- LogP: 3.59
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29000; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: CCCN(CCC)[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
- Properties:
- ChEMBL ID: CHEMBL1910410
- Molecule type: Small molecule
- Molecular weight: 349.48
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 78.64
- LogP: 3.96
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HT-29 cells assessed as cell growth inhibition incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)CC(O)CN3CCNCC3)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1
- Properties:
- ChEMBL ID: CHEMBL5413827
- Molecular weight: 860.14
- Heavy atoms: 61
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 14
- TPSA: 146.72
- LogP: 4.12
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 750; units nM; pChEMBL 6.12

## Query Molecule B
- Canonical SMILES: CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1
- Properties:
- ChEMBL ID: CHEMBL501411
- Preferred name: SPINOSYN A
- Molecule type: Small molecule
- Molecular weight: 731.97
- Heavy atoms: 52
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 111.22
- LogP: 5.49
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.14