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: Antiproliferative activity against human H1229 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: H1229
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)Oc2ccc(NCc3ccc(N)cc3)c3c2C(=O)c2ccccc2C3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2442836
- Molecule type: Small molecule
- Molecular weight: 498.56
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 115.56
- LogP: 4.73
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3800; units nM; pChEMBL 5.42

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)Oc2ccc(NCc3ccc(Cl)cc3)c3c2C(=O)c2ccccc2C3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2442837
- Molecule type: Small molecule
- Molecular weight: 517.99
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.54
- LogP: 5.8
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement [3H]yohimbine from alpha 2 adrenergic receptor in rat brain cortex homogenates after 30 mins by liquid scintillation counting
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Adrenergic receptor alpha-2
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=c1c2ccccc2nnn1CCN1CCN(c2cccc3ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL1783346
- Molecule type: Small molecule
- Molecular weight: 385.47
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 54.26
- LogP: 2.77
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1880; units nM; pChEMBL 5.73

## Query Molecule B
- Canonical SMILES: N#C/N=C(\NCCCN1CCN(c2cccc3ccccc23)CC1)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL1783352
- Molecule type: Small molecule
- Molecular weight: 398.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.55
- LogP: 3.26
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 6.06
## 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 reduction in [3H]-thymidine incorporation after 48 hrs by liquid scintillation 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: CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO
- Properties:
- ChEMBL ID: CHEMBL3969723
- Molecule type: Small molecule
- Molecular weight: 401.85
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 94.14
- LogP: 3.3
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 580; units nM; pChEMBL 6.24

## Query Molecule B
- Canonical SMILES: CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H]1CO
- Properties:
- ChEMBL ID: CHEMBL4435200
- Molecule type: Unknown
- Molecular weight: 401.85
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 94.14
- LogP: 3.3
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.62

## 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: Concentration required for 50% protection of infected MT-4 cells from wtIIIB-HIV-1-induced cytopathogenicity was determined by the MTT method
- Assay organism: Homo sapiens
- Assay cell type: MT4
- Target name: MT4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
- Properties:
- ChEMBL ID: CHEMBL57
- Preferred name: NEVIRAPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 266.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.12
- LogP: 2.65
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.86

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 370; units nM; pChEMBL 6.43

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
- Properties:
- ChEMBL ID: CHEMBL223228
- Preferred name: EFAVIRENZ
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.68
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 4.07
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PIM3 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 155 uM [ATP]
- Target name: Serine/threonine-protein kinase pim-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL1915638
- Molecule type: Small molecule
- Molecular weight: 374.35
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.38
- LogP: 4.59
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 154; units nM; pChEMBL 6.81

## Query Molecule B
- Canonical SMILES: Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
- Properties:
- ChEMBL ID: CHEMBL1915438
- Molecule type: Small molecule
- Molecular weight: 372.82
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.38
- LogP: 4.97
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 7.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of calcium flux in absence of MCP1
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: C-C chemokine receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(O)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL402723
- Molecule type: Small molecule
- Molecular weight: 421.42
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 81.67
- LogP: 2.53
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.67

## 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: Cc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL257065
- Molecule type: Small molecule
- Molecular weight: 419.45
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.44
- LogP: 3.13
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human NCI-H522 cells assessed as growth inhibition at 10 uM relative to control
- Assay organism: Homo sapiens
- Assay cell type: NCI-H522
- Target name: NCI-H522
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1CCN(CC(O)COc2ccc(/C(=C(\C)c3ccccc3)c3ccccc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4776508
- Molecule type: Unknown
- Molecular weight: 456.63
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 35.94
- LogP: 5.04
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.46

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: C/C(=C(/c1ccccc1)c1ccc(OCC(O)CN2CCN(Cc3ccccc3)CC2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4749179
- Molecule type: Unknown
- Molecular weight: 518.7
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 35.94
- LogP: 6.22
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Competitive inhibition of Malassezia globosa CBS 7966 LIP1 using pNPA substrate by Lineweaver-Burk plot method
- Assay organism: Malassezia globosa CBS 7966
- Target name: Secreted mono- and diacylglycerol lipase LIP1
- Target type: SINGLE PROTEIN
- Target organism: Malassezia globosa (strain ATCC MYA-4612 / CBS 7966)(Dandruff-associated fungus)

## Reference Molecule A
- Canonical SMILES: O=C(NCCCCCCNC(=O)ON=C1CCCCC1)ON=C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL158897
- Molecule type: Small molecule
- Molecular weight: 394.52
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.38
- LogP: 4.64
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.34

## 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: Cc1ccc(C(=O)Oc2ccc3ccc(O)cc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3609531
- Molecule type: Small molecule
- Molecular weight: 278.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 4.07
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Sodium-dependent noradrenaline transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
- Properties:
- ChEMBL ID: CHEMBL19215
- Preferred name: METERGOLINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 403.53
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.5
- LogP: 4.06
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 514.8; units nM; pChEMBL 6.29; comment Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

## Query Molecule B
- Canonical SMILES: CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1201217
- Preferred name: DYCLONINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 289.42
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 3.92
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]di-O-tolylguanidine from rat brain membrane sigma 2 receptor after 120 mins in the presence of (+)-pentazocin
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: c1ccc(CCN2CCN(c3ccncc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1089654
- Molecule type: Small molecule
- Molecular weight: 267.38
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 19.37
- LogP: 2.45
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.85

## 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 Ki; relation =; value 69.7; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: c1ccc(CCCN2CCN(c3ccncc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1090907
- Molecule type: Small molecule
- Molecular weight: 281.4
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 19.37
- LogP: 2.84
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 7.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Nav1.5 expressed in HEK cells assessed as reduction in sodium current at -60 mV holding potential by PatchXpress platform based whole cell patch clamp electrophysiological assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium channel protein type 5 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@@H]2CN(CC(F)(F)F)CC[C@H]2c2ccc(Cl)cc2)cc1F
- Properties:
- ChEMBL ID: CHEMBL3325540
- Molecule type: Small molecule
- Molecular weight: 583
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 84.42
- LogP: 5.32
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2600; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@H]2CNCC[C@@H]2c2ccc(Cl)cc2)cc1F
- Properties:
- ChEMBL ID: CHEMBL3325526
- Molecule type: Small molecule
- Molecular weight: 500.98
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 93.21
- LogP: 4.04
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiamnesic activity against Entamoeba histolytica HM1:IMSS by microdilution method
- Assay organism: Entamoeba histolytica
- Target name: Entamoeba histolytica
- Target type: ORGANISM
- Target organism: Entamoeba histolytica

## Reference Molecule A
- Canonical SMILES: S=C(N/N=C\c1c[nH]c2ccccc12)N1CCCC1
- Properties:
- ChEMBL ID: CHEMBL390231
- Molecule type: Small molecule
- Molecular weight: 272.38
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 43.42
- LogP: 2.47
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14640; units nM; pChEMBL 4.83

## Query Molecule B
- Canonical SMILES: CC1CCN(C(=S)N/N=C\c2c[nH]c3ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL243486
- Molecule type: Small molecule
- Molecular weight: 300.43
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 43.42
- LogP: 3.11
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse BaF3 cells harbouring CD74-TRKA G667A mutant assessed as inhibition of cell growth incubated for 72 hrs by CCK8 assay
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: BaF3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL3889654
- Preferred name: LAROTRECTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 428.44
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86
- LogP: 2.95
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10.1; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: CN1CCN(Cc2ccc(NC(=O)[C@@H]3CCN(c4ccc5ncc(-c6ccccn6)n5n4)C3)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL5421783
- Molecular weight: 564.62
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 81.9
- LogP: 4.02
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 8.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HT-29 cells after 4 days by celltiter 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: O=C(NC1CC1)c1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1
- Properties:
- ChEMBL ID: CHEMBL507170
- Molecule type: Small molecule
- Molecular weight: 379.4
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 99.17
- LogP: 3.7
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.49

## 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 IC50; relation =; value 27000; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccccc1Cl)c1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1
- Properties:
- ChEMBL ID: CHEMBL521949
- Molecule type: Small molecule
- Molecular weight: 449.87
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 99.17
- LogP: 5.71
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at ER-alpha in human MCF-7:WS8 cells transfected with an estrogen response element assessed as suppression of estrogen-induced response incubated for 18 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL81
- Preferred name: RALOXIFENE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 473.59
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 70
- LogP: 6.08
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.9; units nM; pChEMBL 8.23

## Query Molecule B
- Canonical SMILES: CCC(=C(c1ccc(OCCN2CCCC2)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL392916
- Molecule type: Small molecule
- Molecular weight: 510.72
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 24.94
- LogP: 7
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 9.22