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 human N-terminal GST/His6-tagged FLT3 (R571 to S993 residues) expressed in sf9 cells after 1.5 to 2 hrs by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Receptor-type tyrosine-protein kinase FLT3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL223360
- Preferred name: LINIFANIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 375.41
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 95.83
- LogP: 4.9
- Rotatable bonds: 3
- 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 = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 7.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on HDAC in human HaCaT cells assessed as downregulation of miR-766 at 10 uM after 1 hr by RT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: HaCaT
- Target name: Histone deacetylase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(Cc1ccc(COC(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)cn1)Cc1no[n+]([O-])c1C#N.CS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL2441614
- Molecule type: Small molecule
- Molecular weight: 638.66
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 240.71
- LogP: 1.97
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.11

## 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: Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL27759
- Preferred name: ENTINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 376.42
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 106.34
- LogP: 3.34
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Assay description: The Compound was tested in vivo for DOPA accumulation in hemispheres (cortex) against reserpine-pretreated rats; I=inactive at the highest dose tested (3.1).
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)[C@H]1CCc2ccc3[nH]ccc3c2C1
- Properties:
- ChEMBL ID: CHEMBL302171
- Molecule type: Small molecule
- Molecular weight: 270.42
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 19.03
- LogP: 4.15
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.86

## 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 ED50; units umol.kg-1; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCN(CCC)[C@@H]1CCc2ccc3[nH]cc(C#N)c3c2C1
- Properties:
- ChEMBL ID: CHEMBL308347
- Molecule type: Small molecule
- Molecular weight: 295.43
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.82
- LogP: 4.02
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]PDBu binding to PKC alpha C1A peptide
- Target name: Protein kinase C alpha type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4ccccc4)O[C@@]1(C3)O2
- Properties:
- ChEMBL ID: CHEMBL1258117
- Molecule type: Small molecule
- Molecular weight: 474.59
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 91.29
- LogP: 4.09
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.49

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

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

## Query Molecule B
- Canonical SMILES: CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4cccc(O)c4)O[C@@]1(C3)O2
- Properties:
- ChEMBL ID: CHEMBL1258348
- Molecule type: Small molecule
- Molecular weight: 490.59
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 111.52
- LogP: 3.8
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 7.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to GST-tagged GRB7-SH2 (415 to 532 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) in 50 mM sodium phosphate buffer by SPR analysis
- Assay organism: Homo sapiens
- Target name: Growth factor receptor-bound protein 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4095044
- Molecule type: Small molecule
- Molecular weight: 1417.52
- Heavy atoms: 101
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 18
- TPSA: 528.34
- LogP: -3.56
- Rotatable bonds: 17
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 4100; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: NC(=O)C[C@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2COC/C=C\COC[C@H](NC1=O)C(=O)N[C@H](C(N)=O)CSCC(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4078046
- Molecule type: Small molecule
- Molecular weight: 1112.14
- Heavy atoms: 78
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 17
- TPSA: 461.37
- LogP: -5.78
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: MBC
- Label type: binary
- Binary semantics: activity
- Target name: Actinomyces viscosus
- Target type: ORGANISM
- Target organism: Actinomyces viscosus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCC(=O)c1ccc(O)c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL305158
- Molecule type: Small molecule
- Molecular weight: 432.49
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 65.98
- LogP: 7.28
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.26

## 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 MBC; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCC(=O)c1ccc(O)c(-c2nc3cc(Cl)ccc3[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL63862
- Molecule type: Small molecule
- Molecular weight: 384.91
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 65.98
- LogP: 6.52
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Enzymatic FRET (Fluorescence Resonance Energy Transfer) Assays: The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequently transfected into mammalian cell lines. These recombinant proteins were further purified using Ni-NTA affinity chromatography (Qiagen). The assay buffer used in these screens was 0.05 M acetate, pH 4.5, 8% DMSO final, 100 μM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The β-secretase enzyme (0.02 nM for BACE1 and 0.64 nM for BACE2), which was pre-incubated for one hour with the test compound, typically in about 1 uL of DMSO according to a serial dilution, was added thereto. The assay was effectively started by the addition of FRET substrate (50 nM) and the combination was incubated for one hour. The FRET assay was terminated by the addition of tris buffer, which raised the pH to neutrality, and the fluorescence was determined. The FRET substrate was a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. The specific FRET substrate used in this assay was made by Amgen in-house. Commercially available FRET substrates, for example, the FRET substrate offered with the BACE1 FRET Assay Kit sold by ThermoFisher Scientific (Catalog Number P2985), may be used in this assay with the appropriate modifications, which are within the purview of the ability of a person with ordinary skill in the art. Proteolytic cleavage of the FRET substrate released quenching of fluorescence (excitation 488 nm and emission 590 nm).
- Assay organism: Homo sapiens
- Target name: Beta-secretase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#Cc1ccc(F)c([C@@]2(C)N=C(N)S[C@@]3(C(=O)N(C)C)C[C@H]32)c1
- Properties:
- ChEMBL ID: CHEMBL5765621
- Molecular weight: 331.42
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.69
- LogP: 1.93
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.84

## 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; comment 993666

## Query Molecule B
- Canonical SMILES: Cc1cc(C#N)cnc1C#Cc1cnc(F)c([C@@]2(C)N=C(N)S[C@@]3(C(=O)N4CCCC4)CC32)c1
- Properties:
- ChEMBL ID: CHEMBL5849577
- Molecular weight: 474.57
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 108.26
- LogP: 2.85
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinvasive activity against human PC-3M-CT+ cells at 25 uM after 48 hrs by spheroid disaggregation assay
- Assay organism: Homo sapiens
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C=C1C=C2[C@@H](CC1)[C@H](C)CC[C@H]2[C@H](C)C(OC(C)=O)C(=O)C=C(C)C
- Properties:
- ChEMBL ID: CHEMBL445594
- Preferred name: SINULODURIN B
- Molecule type: Small molecule
- Molecular weight: 344.5
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 5.03
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.52

## 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: C=C1C=C2[C@@H](CC1)[C@H](C)[C@H](OC(C)=O)C[C@H]2[C@H](C)C(OC(C)=O)C(=O)C=C(C)C
- Properties:
- ChEMBL ID: CHEMBL467358
- Preferred name: SINULODURIN A
- Molecule type: Small molecule
- Molecular weight: 402.53
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.67
- LogP: 4.57
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability in PBS buffer at pH 7.4 by TLC method
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc(/N=N/[N-]c2ccc([N+](=O)[O-])cc2C(F)(F)F)c(C(F)(F)F)c1.[K+]
- Properties:
- ChEMBL ID: CHEMBL4087640
- Molecule type: Small molecule
- Molecular weight: 461.32
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 125.1
- LogP: 3.25
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.22

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

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

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1ccc(/N=N/Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL1807121
- Molecule type: Small molecule
- Molecular weight: 423.23
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 123.03
- LogP: 5.65
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at PPAR-gamma in mouse 3T3-L1 cells assessed as adipocyte differentiation at 1 to 1000 nM after 6 days by Oil Red O staining
- Assay organism: Mus musculus
- Assay cell type: 3T3-L1
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCOc1ccc(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
- Properties:
- ChEMBL ID: CHEMBL402840
- Molecule type: Small molecule
- Molecular weight: 503.68
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.63
- LogP: 6.53
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.37

## 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: CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2ncccn2)cc1
- Properties:
- ChEMBL ID: CHEMBL2377530
- Molecule type: Small molecule
- Molecular weight: 509.61
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.41
- LogP: 5.35
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MCF7 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC/C(C)=C/CC[C@]1(C)[C@@H](CC=C(C)C)CC2C(=O)C1(C(=O)C(C)C)C(=O)C=C2O
- Properties:
- ChEMBL ID: CHEMBL517146
- Preferred name: PROLIFENONE B
- Molecule type: Small molecule
- Molecular weight: 468.68
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.44
- LogP: 7.26
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.27

## 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: CCC(C)C(=O)C12C(=O)C=C(O)C(C[C@H](CC=C(C)C)[C@@]1(C)CC/C=C(\C)CCC=C(C)C)C2=O
- Properties:
- ChEMBL ID: CHEMBL463003
- Preferred name: PROLIFENONE A
- Molecule type: Small molecule
- Molecular weight: 482.71
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.44
- LogP: 7.65
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PANC-1 cells after 24 to 48 hrs by Cell Titer-Glo luminiscent cell viability assay
- Assay organism: Homo sapiens
- Assay cell type: PANC-1
- Target name: PANC-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27600; units nM; pChEMBL 4.56

## Query Molecule B
- Canonical SMILES: COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL296419
- Preferred name: ASTEMIZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 458.58
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 42.32
- LogP: 5.35
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: SAR analysis counterscreen of small molecule antagonists of the CCR6 receptor using a CXCR5 receptor luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159, AID540334]
- Target name: C-X-C chemokine receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ccc2c(c1)OC(C(=O)N/N=C\c1ccccn1)CO2
- Properties:
- ChEMBL ID: CHEMBL1904956
- Molecule type: Small molecule
- Molecular weight: 339.4
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.81
- LogP: 2.67
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25168; units nM; pChEMBL 4.6; comment inactive

## Query Molecule B
- Canonical SMILES: O=C1C2C3C=CC(CO)(O3)C2C(=O)N1c1ccccc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1470485
- Molecule type: Small molecule
- Molecular weight: 347.37
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.84
- LogP: 2.16
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Aryl hydrocarbon hydroxylase in phenobarbitone-treated rats
- Assay organism: Rattus norvegicus
- Target name: Cytochrome P450 1A1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCc1nc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL158007
- Molecule type: Small molecule
- Molecular weight: 272.44
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 5.64
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17782.79; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: CCCCCc1nc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL155867
- Molecule type: Small molecule
- Molecular weight: 188.27
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 3.3
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 4.09