jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Positive allosteric modulation of recombinant rat Gi-coupled mGluR2 expressed in HEK293 Flp-in-T-REx cells with Galpha16 assessed as increase in glutamate-induced forskolin-mediated cAMP accumulation after 5 mins by fluorescence analysis
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Metabotropic glutamate receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ccc(OC[C@@H]2Cn3ccc(=O)nc3O2)cc1
- Properties:
- ChEMBL ID: CHEMBL4278070
- Molecule type: Small molecule
- Molecular weight: 300.36
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.35
- LogP: 2.38
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 314; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: CC1(C)CCc2cc(OC[C@@H]3Cn4ccc(=O)nc4O3)ccc21
- Properties:
- ChEMBL ID: CHEMBL4290744
- Molecule type: Small molecule
- Molecular weight: 312.37
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.35
- LogP: 2.31
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to HIV1 N-terminal 2,2-bipyridine-5-carboxylate-capped Envelope glycoprotein gp41 Fe2(env2.0)3 by C18FL probe based fluorescence quenching assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Envelope glycoprotein gp160
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cccc(Cn2ccc3ccc(-c4ccc5cnn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
- Properties:
- ChEMBL ID: CHEMBL4454313
- Molecule type: Unknown
- Molecular weight: 515.57
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 86.35
- LogP: 6.24
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3200; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: COc1cccc(CN(C(=O)OC(C)(C)C)c2cccc(-c3ccc4ccn(Cc5cccc(C(=O)O)c5)c4c3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4458730
- Molecule type: Unknown
- Molecular weight: 562.67
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81
- LogP: 8.01
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
- Properties:
- ChEMBL ID: CHEMBL567175
- Preferred name: NALTRINDOLE
- Molecule type: Small molecule
- Molecular weight: 414.51
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 68.72
- LogP: 3.57
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 14.7; units nM; pChEMBL 7.83

## Query Molecule B
- Canonical SMILES: O=C(Cc1ccccc1)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL4638693
- Molecule type: Unknown
- Molecular weight: 478.55
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 85.79
- LogP: 3.93
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-NH2 as substrate in presence of 1 mM ATP concentration by coupled PK/LDH assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CN[C@H]1C[C@@H](NS(=O)(=O)c2cccc(F)c2)c2ccc(-c3ncnc4[nH]ccc34)cc21
- Properties:
- ChEMBL ID: CHEMBL4277610
- Molecule type: Small molecule
- Molecular weight: 448.48
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 123.56
- LogP: 3.3
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: N#CN[C@H]1C[C@@H](NS(=O)(=O)c2cccc(C#N)c2)c2ccc(-c3ncnc4[nH]ccc34)cc21
- Properties:
- ChEMBL ID: CHEMBL4285555
- Molecule type: Small molecule
- Molecular weight: 455.5
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 147.35
- LogP: 3.03
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 7.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human NCKAP1L incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Nck-associated protein 1-like
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 2.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 1532011.38; units nM; pChEMBL 2.81

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of alphaCaMK2 using GST-NR2A as substrate incubated for 1 min prior to substrate addition measured after 1 min
- Target name: Calcium/calmodulin-dependent protein kinase type II subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)[nH]n2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL180239
- Preferred name: CURCUMIN PYRAZOLE
- Molecule type: Small molecule
- Molecular weight: 364.4
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 87.6
- LogP: 4.18
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1490; units nM; pChEMBL 5.83

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)cc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL179512
- Preferred name: DEMETHOXYCURCUMIN
- Molecule type: Small molecule
- Molecular weight: 338.36
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 3.84
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse P388 cells after 72 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: P388
- Target name: P388
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@H](O)[C@H](C)C(=O)C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O)=CC2=C(Cl)C(=O)[C@@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL1797230
- Preferred name: CHAETOMUGILIN Q
- Molecule type: Small molecule
- Molecular weight: 424.92
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.06
- LogP: 2.78
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.05; units nM; pChEMBL 10.31

## Query Molecule B
- Canonical SMILES: C[C@H](O)[C@@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@@H](O)[C@@H]2CO1
- Properties:
- ChEMBL ID: CHEMBL1797231
- Preferred name: CHAETOMUGILIN R
- Molecule type: Small molecule
- Molecular weight: 328.79
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 1.28
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 10.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells after 4 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)OCN(C)C4
- Properties:
- ChEMBL ID: CHEMBL509598
- Molecule type: Small molecule
- Molecular weight: 419.44
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 93.89
- LogP: 1.86
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 410; units nM; pChEMBL 6.39

## Query Molecule B
- Canonical SMILES: CCCCN1COc2ccc3nc4c(cc3c2C1)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC
- Properties:
- ChEMBL ID: CHEMBL509828
- Molecule type: Small molecule
- Molecular weight: 461.52
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 93.89
- LogP: 3.03
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Mode of action assay-Automated electrophysiology assay of compounds that potentiate KCNQ2 potassium channel. (Class of assay: confirmatory) [Related pubchem assays: 2258 (Summary assay for the KCNQ2 potentiators.), 2558 (Automated patch clamp assay for KCNQ2 mutant W236L cell line with 936 test compounds, and 91 are found active.), 2239 (Primary HTS assay for KCNQ2 potentiators with 305606 compounds tested, and 1644 are found to be active.), 2287 (Confirmatory screen assay in duplicate for 1189 compounds identified through HTS, and 804 are found active.)]
- Assay organism: Rattus norvegicus
- Assay cell type: W236L
- Target name: Potassium voltage-gated channel subfamily KQT member 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1nc(C)c(-c2csc(Nc3ccccn3)n2)s1
- Properties:
- ChEMBL ID: CHEMBL1327134
- Molecule type: Small molecule
- Molecular weight: 288.4
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 50.7
- LogP: 4.02
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- 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 EC50; relation =; value 114750; units nM; comment Active

## Query Molecule B
- Canonical SMILES: CC1=C(C(=O)OC2CCCCCCC2)C(c2cccc(O)c2)NC(=O)N1
- Properties:
- ChEMBL ID: CHEMBL1335744
- Molecule type: Small molecule
- Molecular weight: 358.44
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.66
- LogP: 3.68
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant MAOA at 100 uM by fluorimetric method
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(S)[C@@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1430
- Preferred name: PENICILLAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 149.22
- Heavy atoms: 9
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 63.32
- LogP: 0.11
- Rotatable bonds: 2
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- 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: C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL254219
- Preferred name: DIGITOXIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 764.95
- Heavy atoms: 54
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 182.83
- LogP: 3.25
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of SERCA1 in glucose-stimulated rat INS-1E cells assessed as decline in insulin release preincubated for 24 hrs followed by glucose addition and measured after 30 mins by RIA
- Assay organism: Rattus norvegicus
- Target name: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC1(C)Oc2cc3oc(-c4cc(O)cc(O)c4)cc3cc2CC1O
- Properties:
- ChEMBL ID: CHEMBL380456
- Preferred name: (+/-)-MORACIN P
- Molecule type: Small molecule
- Molecular weight: 326.35
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 83.06
- LogP: 3.59
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.64

## 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: CC(C)(O)C1Cc2cc3cc(-c4cc(O)cc(O)c4)oc3cc2O1
- Properties:
- ChEMBL ID: CHEMBL205924
- Preferred name: MORACIN O
- Molecule type: Small molecule
- Molecular weight: 326.35
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 83.06
- LogP: 3.59
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human cathepsin D by FRET based peptide cleavage assay
- Assay organism: Homo sapiens
- Target name: Cathepsin D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ncccc1-c1cccc(C2(c3ccc(OC(F)(F)F)cc3)N=C(N)N(C)C2=O)c1
- Properties:
- ChEMBL ID: CHEMBL567259
- Molecule type: Small molecule
- Molecular weight: 456.42
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.04
- LogP: 3.69
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2050; units nM; pChEMBL 5.69

## Query Molecule B
- Canonical SMILES: CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N
- Properties:
- ChEMBL ID: CHEMBL567258
- Molecule type: Small molecule
- Molecular weight: 444.39
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.81
- LogP: 3.82
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of hedgehog signalling in mouse C3H10T1/2 cells assessed as reduction in Smo agonist SAG induced cell differentiation into alkaline phosphatase-positive osteoblasts using pNp substrate incubated for 72 hrs
- Assay organism: Mus musculus
- Assay cell type: C3H 10T1/2
- Target name: Sonic hedgehog protein
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(NC(=O)c1ccc(OCc2ccccc2F)cc1)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL3741651
- Molecule type: Small molecule
- Molecular weight: 514.94
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 96.11
- LogP: 6.56
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 63; units nM; pChEMBL 7.2

## Query Molecule B
- Canonical SMILES: O=C(NC(=O)c1ccc(OCc2ccc(F)cc2)cc1)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL3740447
- Molecule type: Small molecule
- Molecular weight: 514.94
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 96.11
- LogP: 6.56
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 7.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of tritium labeled ligand from human PPARgamma by SPA assay
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c2c1CCN(C(=O)OCC(C)C)C2
- Properties:
- ChEMBL ID: CHEMBL446365
- Molecule type: Small molecule
- Molecular weight: 506.6
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 102.1
- LogP: 5.44
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
- Properties:
- ChEMBL ID: CHEMBL408
- Preferred name: TROGLITAZONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 441.55
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.86
- LogP: 4.37
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.89