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 KDM4C (unknown origin) using methylated H3 peptide as substrate by chemiluminescence assay
- Assay organism: Homo sapiens
- Target name: Lysine-specific demethylase 4C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
- Properties:
- ChEMBL ID: CHEMBL1527391
- Molecule type: Small molecule
- Molecular weight: 269.26
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 82.67
- LogP: 0.04
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 130; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: Cn1c(=O)nc2[nH]nc(-c3ccccc3)nc-2c1=O
- Properties:
- ChEMBL ID: CHEMBL4646564
- Molecule type: Unknown
- Molecular weight: 255.24
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 93.53
- LogP: 0.03
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for the affinity at 5-hydroxytryptamine 1B receptor
- Target name: 5-hydroxytryptamine receptor 1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
- Properties:
- ChEMBL ID: CHEMBL128
- Preferred name: SUMATRIPTAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 295.41
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 65.2
- LogP: 1.32
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27; units nM; pChEMBL 7.57

## Query Molecule B
- Canonical SMILES: Fc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL292779
- Molecule type: Small molecule
- Molecular weight: 432.55
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.98
- LogP: 3.68
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 7.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of EG5 in human U138MG cells assessed as monopolar spindle formation at 150 uM after 24 hrs by Hoechst staining based immunofluorescence microscopic method
- Assay organism: Homo sapiens
- Target name: Kinesin-like protein KIF11
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1=C(C)N(O)C(=S)NC1c1cccc(-c2ccc([N+](=O)[O-])cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4285478
- Molecule type: Small molecule
- Molecular weight: 413.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 104.94
- LogP: 3.72
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.33

## 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: CCOC(=O)C1=C(C)N(O)C(=S)NC1c1cccc(-c2ccc(OC)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4288846
- Molecule type: Small molecule
- Molecular weight: 398.48
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.03
- LogP: 3.82
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells assessed as reduction in cell viability measured after 72 hrs by sulforhodamine B 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: CO[C@@]1(C)N(CCc2ccccc2)C(=O)c2cc3c4ccccc4n(C)c3c(=O)n21
- Properties:
- ChEMBL ID: CHEMBL4740296
- Molecule type: Unknown
- Molecular weight: 401.47
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 56.47
- LogP: 3.47
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12900; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: Cc1cc(O)cc(Oc2cc(C)cc(O)c2)c1
- Properties:
- ChEMBL ID: CHEMBL2332161
- Preferred name: DIORCINOL
- Molecule type: Small molecule
- Molecular weight: 230.26
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 3.51
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability in simulated intestinal fluid at pH 6.8 assessed as hydrolysis measured immediately in presence of pancreatin by HPLC analysis
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(CCCCC1CCSS1)NCCCCCOC(=O)Cc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL4754627
- Molecule type: Unknown
- Molecular weight: 441.62
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 95.86
- LogP: 4.18
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Unstable

## Query Molecule B
- Canonical SMILES: COc1ccc(CC(=O)OCCCNC(=O)CCCCC2CCSS2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4756069
- Molecule type: Unknown
- Molecular weight: 441.62
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 73.86
- LogP: 4.01
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant
- Assay organism: Homo sapiens
- Target name: Estrogen receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(-n4cncn4)cc2)=C3c2ccc(O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5398724
- Molecular weight: 598.6
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 106.78
- LogP: 4.83
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2910; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: O=S(=O)(Oc1ccc(F)cc1)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(-n2ccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5401146
- Molecular weight: 504.54
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.65
- LogP: 4.58
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc3[n+](cc2c1OCc1cn(-c2ccc(S(=O)(=O)Nc4ccc(Br)cc4)cc2)nn1)CCc1cc2c(cc1-3)OCO2.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL4646436
- Molecule type: Unknown
- Molecular weight: 749.04
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 117.68
- LogP: 2.81
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 142; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: COc1ccc2cc3[n+](cc2c1OCc1cn(-c2ccc(S(=O)(=O)Nc4ccc([N+](=O)[O-])cc4)cc2)nn1)CCc1cc2c(cc1-3)OCO2.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL4640614
- Molecule type: Unknown
- Molecular weight: 715.14
- Heavy atoms: 50
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 160.82
- LogP: 1.96
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human serum containing 10% bone alkaline phosphatase using p-nitrophenyl phosphate as substrate at 8.7 x 10'-5 M up to 35 mins by spectrophotometry
- Assay organism: Homo sapiens
- Target name: Alkaline phosphatase, tissue-nonspecific isozyme
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.c1ccc([C@@H]2CN3CCSC3=N2)cc1
- Properties:
- ChEMBL ID: CHEMBL1256295
- Molecule type: Small molecule
- Molecular weight: 240.76
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.6
- LogP: 2.57
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.75

## 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: Cl.c1ccc([C@@H]2CN3CC[Se]C3=N2)cc1
- Properties:
- ChEMBL ID: CHEMBL3245819
- Molecule type: Small molecule
- Molecular weight: 287.65
- Heavy atoms: 15
- Hydrogen bond acceptors: 2
- TPSA: 15.6
- LogP: 1.96
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to PIKfyve (unknown origin) assessed as dissociation constant incubated for 1 hr by qPCR analysis
- Assay organism: Homo sapiens
- Target name: 1-phosphatidylinositol 3-phosphate 5-kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1cc(-c2cccnc2)nc2[nH]ccc12
- Properties:
- ChEMBL ID: CHEMBL4126314
- Molecule type: Small molecule
- Molecular weight: 487.49
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 82.7
- LogP: 6.95
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 115; units nM; pChEMBL 6.94

## Query Molecule B
- Canonical SMILES: COc1ccc2[nH]c(C)c(/C=C/C(=O)c3ccncc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL2032358
- Molecule type: Small molecule
- Molecular weight: 292.34
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.98
- LogP: 3.78
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 8.43
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: 1-deoxy-D-xylulose-5-phosphate synthase, chloroplastic
- Target type: SINGLE PROTEIN
- Target organism: Arabidopsis thaliana

## Reference Molecule A
- Canonical SMILES: CC1(C)C(=O)ON(Cc2ccccc2Cl)C1=O
- Properties:
- ChEMBL ID: CHEMBL2289499
- Preferred name: KETOCLOMAZONE
- Molecule type: Small molecule
- Molecular weight: 253.69
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.61
- LogP: 2.17
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 80; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: CCOc1ccc(-c2onc(C(F)(F)F)c2-c2ccc(OC)cc2)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL2289497
- Molecule type: Small molecule
- Molecular weight: 379.33
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.72
- LogP: 5.14
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 trypomastigotes incubated for 72 hrs by resazurin dye based fluorimetric analysis
- Assay organism: Trypanosoma brucei rhodesiense
- Target name: Trypanosoma brucei rhodesiense
- Target type: ORGANISM
- Target organism: Trypanosoma brucei rhodesiense

## Reference Molecule A
- Canonical SMILES: O=C(c1ccccn1)N1CCCC(c2cc3ncccc3[nH]2)C1
- Properties:
- ChEMBL ID: CHEMBL4436506
- Molecule type: Unknown
- Molecular weight: 306.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 61.88
- LogP: 2.98
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 64000; units nM; pChEMBL 4.19

## Query Molecule B
- Canonical SMILES: O=C(CCc1nc2ncc(Cl)cc2[nH]1)Nc1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL4520051
- Molecule type: Unknown
- Molecular weight: 318.74
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.67
- LogP: 3.32
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 4.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of yeast full-length recombinant HSP90 ATPase activity expressed in Escherichia coli strain BL21(DE3) assessed as inorganic phosphate release after 3 hrs
- Assay organism: Saccharomyces cerevisiae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCC(C)/C=C/C=C/C=C/C(=O)/C=C(\O)C1=C2C=C(CC(O)CO)/C(=C/NCCCO)C(=O)[C@]2(C)OC1=O
- Properties:
- ChEMBL ID: CHEMBL1215603
- Molecule type: Small molecule
- Molecular weight: 527.61
- Heavy atoms: 38
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 153.39
- LogP: 2.43
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13110; units nM; pChEMBL 4.88

## Query Molecule B
- Canonical SMILES: CCC(C)CCCCCC/C(=C/C(=O)C1=C2C=C(CC(O)CO)/C(=C/NCc3ccccc3)C(=O)[C@]2(C)OC1=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1215607
- Molecule type: Small molecule
- Molecular weight: 654.85
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 124.96
- LogP: 6.15
- Rotatable bonds: 19
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiangiogenic activity against HREC cells assessed as inhibition of tube formation measured after 24 hrs by matrigel based tube formation assay
- Assay organism: Homo sapiens
- Assay cell type: HREC
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCC(CCC)C(=O)OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4747257
- Molecule type: Unknown
- Molecular weight: 504.09
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.77
- LogP: 7.04
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.32

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

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

## Query Molecule B
- Canonical SMILES: CCCC(CCC)C(=O)O[C@@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL5079556
- Molecule type: Unknown
- Molecular weight: 504.09
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.77
- LogP: 7.04
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Positive allosteric modulation of human CaSR expressed in CHO cells assessed as increase in intracellular calcium level after 5 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Extracellular calcium-sensing receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1nc2ccccc2[nH]1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL2377736
- Molecule type: Small molecule
- Molecular weight: 483.62
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 73.49
- LogP: 4.95
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 60; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: O=C(Nc1nc2ccccc2s1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL2377735
- Molecule type: Small molecule
- Molecular weight: 500.67
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.7
- LogP: 5.68
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT29 cells after 72 hrs by SRB 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: C=C1C(=O)[C@@]23[C@H](O)C[C@H]4[C@@](C)(CCC[C@]4(C)C=O)[C@@H]2C[C@@H]1[C@H](O)[C@H]3O
- Properties:
- ChEMBL ID: CHEMBL228664
- Preferred name: ALBOATISINS B
- Molecule type: Small molecule
- Molecular weight: 348.44
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 1.25
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7900; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: C=C1C(=O)[C@]23C[C@@H](O)[C@H]1C[C@H]2[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@H]3O
- Properties:
- ChEMBL ID: CHEMBL388775
- Preferred name: ALBOATISIN C
- Molecule type: Small molecule
- Molecular weight: 334.46
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 77.76
- LogP: 2.07
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 4.69