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: AlphaScreen Assay: BRD4-BD1 and BRD4-BD2 assays were conducted in white 384-well polystyrene plate in a final volume of 20 μL for BD1 and 40 μL for BD2. Inhibitors were first serially diluted in DMSO and added to the plate wells before the addition of other reaction components. The final concentration of DMSO in the assay was 1.25% (BD1) and 0.83% (BD2). The assays were carried out at room temperature for 75 min. in the assay buffer (50 mM HEPES, pH 7.4, 100 mM NaCl, 0.05% CHAPS, 0.01% BSA), containing 50 nM Biotin-labeled tetra-acetylated histone H4 peptide (H4Ac4), 3.8 nM (BRD4-BD1, BPS Bioscience #31040) or 20 nM (BRD4-BD2, BPS Bioscience #31041). The reaction followed by the addition of 20 μL of assay buffer supplemented with Streptavidin donor beads (PerkinElmer 6760002) and GSH Acceptor beads (PerkinElmer-AL109C) at 4 μg/mL under reduced light. After plate sealing, the plate was incubated in the dark at room temperature for 75 min. before reading on a PHERAstar FS plate reader (BMG Labtech).
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COn1c(=O)n2c3c(c(-c4c(C)noc4C)ccc31)CCC2c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL5985340
- Molecular weight: 376.42
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 75.08
- LogP: 3.06
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 550; units nM; pChEMBL 6.26; comment 622589

## Query Molecule B
- Canonical SMILES: Cc1noc(C)c1-c1cc(F)c2nc(N(C)C)n3c2c1OCC3c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL5927363
- Molecular weight: 393.42
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.21
- LogP: 3.89
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human MDA-MB-231 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3nn(-c4ccccc4)cc3C=O)=CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3928133
- Molecule type: Small molecule
- Molecular weight: 442.6
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.12
- LogP: 6
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5400; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL254328
- Preferred name: ABIRATERONE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 349.52
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 33.12
- LogP: 5.4
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ZIKV NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate at 200 uM by FRET assay
- Assay organism: Zika virus
- Target name: Nonstructural protein 3
- Target type: SINGLE PROTEIN
- Target organism: Zika virus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccccc1)c1cc2cc(O)ccc2o1
- Properties:
- ChEMBL ID: CHEMBL4850831
- Molecule type: Unknown
- Molecular weight: 253.26
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 62.47
- LogP: 3.39
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.74

## 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: O=C(Nc1ccccc1)c1cc2ccc(O)cc2o1
- Properties:
- ChEMBL ID: CHEMBL4877513
- Molecule type: Unknown
- Molecular weight: 253.26
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 62.47
- LogP: 3.39
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activation of human PXR ligand binding domain incubated for 1 hr by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Nuclear receptor subfamily 1 group I member 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](c1cc(F)cc(F)c1)N(C(=O)c1ccccc1O)[C@@H](C(N)=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4791592
- Molecule type: Unknown
- Molecular weight: 410.42
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.63
- LogP: 4.1
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: NC(=O)[C@@H](c1ccccc1)N(C(=O)c1cccnc1)[C@@H]1CCc2c(F)cc(F)cc21
- Properties:
- ChEMBL ID: CHEMBL4752955
- Molecule type: Unknown
- Molecular weight: 407.42
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 76.29
- LogP: 3.72
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human HOP62 cells at 10 uM after 48 hrs by SRB assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: HOP-62
- Target name: HOP-62
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cc2nnc3sc(SCc4ccccc4)nn23)cc1
- Properties:
- ChEMBL ID: CHEMBL4211399
- Molecule type: Small molecule
- Molecular weight: 368.49
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 52.31
- LogP: 4.08
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.48

## 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: COc1ccc(Cc2nnc3sc(SC)nn23)cc1
- Properties:
- ChEMBL ID: CHEMBL4210048
- Molecule type: Small molecule
- Molecular weight: 292.39
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 52.31
- LogP: 2.51
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Pre-emergence herbicidal activity against Monochoria vaginalis at 500 g a.i/ha measured after 14 days
- Assay organism: Pontederia vaginalis
- Target name: Pontederia vaginalis
- Target type: ORGANISM
- Target organism: Pontederia vaginalis

## Reference Molecule A
- Canonical SMILES: CCCn1cc(C(=O)NOCC)c(OCc2cccc(C(F)(F)F)c2)n1
- Properties:
- ChEMBL ID: CHEMBL2268968
- Molecule type: Small molecule
- Molecular weight: 371.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 65.38
- LogP: 3.57
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.72

## 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: Cn1cc(C(=O)Nc2cccc(Cl)c2)c(OCc2cccc(C(F)(F)F)c2)n1
- Properties:
- ChEMBL ID: CHEMBL2268954
- Molecule type: Small molecule
- Molecular weight: 409.8
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 56.15
- LogP: 4.92
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]ouabain from dog kidney Na+/K+ ATPase
- Assay organism: Canis lupus familiaris
- Target name: Sodium/potassium-transporting ATPase
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/N=C(\N)Nc3ccccc3)CC[C@]12O
- Properties:
- ChEMBL ID: CHEMBL2069002
- Molecule type: Small molecule
- Molecular weight: 452.64
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 103.23
- LogP: 4.53
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6309.57; units nM; pChEMBL 5.2

## Query Molecule B
- Canonical SMILES: CSC(=N)N/N=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL2069000
- Molecule type: Small molecule
- Molecular weight: 407.62
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 88.7
- LogP: 3.99
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(F)cc(-c2cncnc2)cc1F
- Properties:
- ChEMBL ID: CHEMBL5088472
- Molecule type: Unknown
- Molecular weight: 415.41
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 99.41
- LogP: 4.88
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 280; units nM; pChEMBL 6.55

## Query Molecule B
- Canonical SMILES: Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(F)cc(-c2cc(F)nc(F)c2)cc1F
- Properties:
- ChEMBL ID: CHEMBL5079060
- Molecule type: Unknown
- Molecular weight: 450.4
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.52
- LogP: 5.76
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 7.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human NSUN2 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: RNA cytosine C(5)-methyltransferase NSUN2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 48701.03; units nM; pChEMBL 4.31

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 9.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human BGC823 cells after 48 hrs by MTT method
- Assay organism: Homo sapiens
- Assay cell type: BGC-823
- Target name: BGC-823
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccccc1CSc1nnc(-c2cnccn2)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2158660
- Molecule type: Small molecule
- Molecular weight: 379.88
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.49
- LogP: 4.67
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 34660; units nM; pChEMBL 4.46

## Query Molecule B
- Canonical SMILES: Clc1ccccc1CSc1nnc(-c2cnccn2)s1
- Properties:
- ChEMBL ID: CHEMBL2158649
- Molecule type: Small molecule
- Molecular weight: 320.83
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 51.56
- LogP: 3.94
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 4.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of purified Mycobacterium smegmatis GyrB at 50 to 100 uM after 100 mins by ATPase assay
- Assay organism: Mycolicibacterium smegmatis
- Target name: DNA gyrase subunit B
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium smegmatis

## Reference Molecule A
- Canonical SMILES: S=C(NCc1ccc(Cl)cc1)N1CCN(c2nsc3ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL3355809
- Molecule type: Small molecule
- Molecular weight: 402.98
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 31.4
- LogP: 4.15
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11320; units nM; pChEMBL 4.95

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1cc2cc(N3CCN(C(=S)Nc4ccc([N+](=O)[O-])cc4)CC3)ccc2o1
- Properties:
- ChEMBL ID: CHEMBL3355792
- Molecule type: Small molecule
- Molecular weight: 454.51
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 101.09
- LogP: 4.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human immunodeficiency virus 1 subtype F1 infected in human MT4 cells assessed as reduction in virus induced cytopathicity
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
- Properties:
- ChEMBL ID: CHEMBL308954
- Preferred name: ETRAVIRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 435.29
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.64
- LogP: 4.72
- Rotatable bonds: 4
- 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 = 9.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.35; units nM; pChEMBL 9.46

## Query Molecule B
- Canonical SMILES: Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL175691
- Preferred name: RILPIVIRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 366.43
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.42
- LogP: 4.99
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 9.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human MCF7 cells after 24 hrs by Annexin V-FITC/PI staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCOC(=O)Nc1nc2ccc([S+]([O-])CCC)cc2s1
- Properties:
- ChEMBL ID: CHEMBL4279690
- Molecule type: Small molecule
- Molecular weight: 326.44
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 74.28
- LogP: 3.77
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.82

## 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: CCCOC(=O)Nc1nc2ccc(S(=O)(=O)CCC)cc2s1
- Properties:
- ChEMBL ID: CHEMBL4282084
- Molecule type: Small molecule
- Molecular weight: 342.44
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.36
- LogP: 3.44
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of photoactivatable [125I]-Tyr-Bpa-Ala-hexarelin binding to CD36 in Sprague-Dawley rat heart membranes after 60 mins by SDS-PAGE analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Heart
- Target name: Platelet glycoprotein 4
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL108335
- Preferred name: EXAMORELIN
- Molecule type: Protein
- Max clinical phase: 2
- Molecular weight: 887.06
- Heavy atoms: 65
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 9
- TPSA: 300.89
- LogP: 1.34
- Rotatable bonds: 23
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1560; units nM; pChEMBL 5.81

## Query Molecule B
- Canonical SMILES: COc1ccc(CN(NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(N)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4085058
- Molecule type: Small molecule
- Molecular weight: 865.01
- Heavy atoms: 63
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 10
- TPSA: 297.57
- LogP: 0.96
- Rotatable bonds: 22
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK2
- Target name: Cyclin-dependent kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccc2c(c1)NC(=O)/C2=N\Nc1ccc(S(N)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL271182
- Molecule type: Small molecule
- Molecular weight: 344.4
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.65
- LogP: 1.66
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.73

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: COC(=O)c1ccc2c(c1)/C(=C/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL409731
- Molecule type: Small molecule
- Molecular weight: 373.39
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 127.59
- LogP: 1.53
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 8.68