jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human MMP9 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate by spectrophotometry
- Assay organism: Homo sapiens
- Target name: Matrix metalloproteinase-9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1)CP(=O)(O)c1ccc(Br)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2316257
- Molecule type: Small molecule
- Molecular weight: 701.94
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 164.62
- LogP: 4.67
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.16

## 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: NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cc(-c2ccccc2)no1)CP(=O)(O)c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL2316256
- Molecule type: Small molecule
- Molecular weight: 707.47
- Heavy atoms: 45
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 239.22
- LogP: 2.04
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 harboring reverse transcriptase E138K mutant infected in human MT4 cells assessed as inhibition of viral replication after 5 days by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
- Properties:
- ChEMBL ID: CHEMBL593
- Preferred name: DELAVIRDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 456.57
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.43
- LogP: 2.72
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 51; units nM; pChEMBL 7.29

## Query Molecule B
- Canonical SMILES: Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)ncc2C(=O)NCc2cn(CCC#N)nn2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL4169108
- Molecule type: Small molecule
- Molecular weight: 506.57
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 141.54
- LogP: 4.85
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: C-X-C chemokine receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN(C[C@H]1Cc2c(cccc2N2CCNCC2)CN1)[C@H]1CCCc2cccnc21
- Properties:
- ChEMBL ID: CHEMBL4177130
- Molecule type: Small molecule
- Molecular weight: 419.62
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 43.43
- LogP: 3.3
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32.2; units nM; pChEMBL 7.49

## Query Molecule B
- Canonical SMILES: CN(C[C@H]1Cc2c(cccc2N2CCNCC2)CN1)[C@H]1CCCc2cccnc21
- Properties:
- ChEMBL ID: CHEMBL4172669
- Molecule type: Small molecule
- Molecular weight: 391.56
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 43.43
- LogP: 2.51
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cathepsin D (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cathepsin D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)C1C(=O)N[C@H]1c2ccccc2C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2437492
- Molecule type: Small molecule
- Molecular weight: 631.8
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 128.2
- LogP: 3.23
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 22; units nM; pChEMBL 7.66

## Query Molecule B
- Canonical SMILES: CC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2ccccc2)C1C(=O)N[C@H]1c2ccccc2C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2437491
- Molecule type: Small molecule
- Molecular weight: 603.74
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 128.2
- LogP: 2.61
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli PDHc-E1 expressed in Escherichia coli TB1 using sodium pyruvate as substrate after 3 mins by 2,6-DCIP reduction assay
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ncc(Cn2cc(COc3ccc([N+](=O)[O-])cc3Cl)nn2)c(N)n1
- Properties:
- ChEMBL ID: CHEMBL1929454
- Molecule type: Small molecule
- Molecular weight: 375.78
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 134.88
- LogP: 2.15
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6880; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: Cc1ncc(Cn2cc(COc3ccc([N+](=O)[O-])cc3)nn2)c(N)n1
- Properties:
- ChEMBL ID: CHEMBL1929455
- Molecule type: Small molecule
- Molecular weight: 341.33
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 134.88
- LogP: 1.49
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of ADP-induced (2.5 uM) baboon platelet aggregation.
- Target name: Integrin alpha-IIb/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc(-c2csc(N(CCC(=O)O)C3CCN(CC(=O)O)CC3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL114589
- Molecule type: Small molecule
- Molecular weight: 431.52
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 143.84
- LogP: 1.92
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 54; units nM; pChEMBL 7.27

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc(-c2csc(NC3CCN(CC(=O)O)CC3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL115191
- Molecule type: Small molecule
- Molecular weight: 359.46
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 115.33
- LogP: 2.06
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NCI-H358 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H358
- Target name: NCI-H358
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1NC(=O)CCCCCl
- Properties:
- ChEMBL ID: CHEMBL4538421
- Molecule type: Unknown
- Molecular weight: 414.89
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.78
- LogP: 4.92
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: COC(=O)CCCC(=O)Nc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC
- Properties:
- ChEMBL ID: CHEMBL4585086
- Molecule type: Unknown
- Molecular weight: 424.45
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 98.08
- LogP: 3.85
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of full-length rat GST-tagged CK1delta at 10 uM using alpha-casein as substrate after 30 mins in presence of [gamma-32P]-ATP by Cherenkov counting method
- Assay organism: Rattus norvegicus
- Target name: Casein kinase I isoform delta
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3Cc3ccccc3)SCC4)sc2c1
- Properties:
- ChEMBL ID: CHEMBL1257114
- Molecule type: Small molecule
- Molecular weight: 480.64
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 76.88
- LogP: 4.59
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: Cc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3-c3ccc(F)cc3)SCC4)sc2c1
- Properties:
- ChEMBL ID: CHEMBL1257089
- Molecule type: Small molecule
- Molecular weight: 484.6
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 76.88
- LogP: 4.67
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of lipid accumulation in mouse 3T3L1 cells at 10 uM by oil red o staining-based assay
- Assay organism: Mus musculus
- Assay cell type: 3T3-L1
- Target name: 3T3-L1
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1noc(C)c1C(=O)N[C@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)Nc3cccc(Cl)c3)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4247562
- Molecule type: Small molecule
- Molecular weight: 624.27
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.46
- LogP: 7.73
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.29

## 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: Cc1noc(C)c1C(=O)N[C@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)Nc3ccc(Cl)cc3)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4243023
- Molecule type: Small molecule
- Molecular weight: 624.27
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.46
- LogP: 7.73
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of DNA intercalation of negative supercoiled Escherichia coli pBR322 DNA at 10 uM incubated for 12 hrs by ethidium bromide staining based DNA mobility assay
- Assay organism: Escherichia coli
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)/C(=N\OCCN1CCCC1)c1c-2c(O)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1243229
- Molecule type: Small molecule
- Molecular weight: 389.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 67.18
- LogP: 3.79
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.42

## 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: COc1ccc2c(c1)/C(=N\OCC1CO1)c1c-2c(N2CCN(CC3CO3)CC2)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3585506
- Molecule type: Small molecule
- Molecular weight: 472.55
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 75.25
- LogP: 2.91
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of FITC-Smac from human His-tagged XIAP BIR3 domain (241 to 356 residues) after 3 hrs by fluorescent polarization assay
- Assay organism: Homo sapiens
- Target name: E3 ubiquitin-protein ligase XIAP
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCCCc1cn(CCCCc3ccc(CCCCn4cc(CCCCC(=O)NC[C@H]5CC[C@H]6CC[C@@H](C(=O)NC(c7ccccc7)c7ccccc7)N6C(=O)[C@H]5NC(=O)[C@H](CC)NC)nn4)cc3)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2204579
- Molecule type: Small molecule
- Molecular weight: 1613.98
- Heavy atoms: 117
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 15
- TPSA: 338
- LogP: 9.52
- Rotatable bonds: 40
- Ring count: 11
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 157; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)N[C@@H](c1ccccc1)c1cn(CCCCc2ccc(CCCCn3cc([C@@H](NC(=O)[C@@H]4CC[C@@H]5CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N54)c4ccccc4)nn3)cc2)nn1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2204581
- Molecule type: Small molecule
- Molecular weight: 1295.52
- Heavy atoms: 93
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 15
- TPSA: 320.26
- LogP: 4.45
- Rotatable bonds: 28
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro anti-HIV activity was determined in PBM cells infected with HIV-1
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: PBM
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: OC[C@H]1C=C(F)[C@@H](n2cnc3c(O)nc(F)nc32)S1
- Properties:
- ChEMBL ID: CHEMBL2367972
- Molecule type: Small molecule
- Molecular weight: 286.26
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.06
- LogP: 1.13
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 11500; units nM; pChEMBL 4.94

## Query Molecule B
- Canonical SMILES: Nc1nc(=O)n([C@H]2S[C@@H](CO)C=C2F)cc1F
- Properties:
- ChEMBL ID: CHEMBL129036
- Molecule type: Small molecule
- Molecular weight: 261.25
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.14
- LogP: 0.42
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human Vitamin D receptor assessed as increase in gene transcriptional activity by luciferase reporter gene based assay
- Assay organism: Homo sapiens
- Target name: Vitamin D3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1/C(=C/C=C2C[C@@H](O)C[C@H](O)C2)CCC[C@@H]1c1cccc(OCCC(C)(C)O)c1
- Properties:
- ChEMBL ID: CHEMBL5423207
- Molecular weight: 414.59
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 69.92
- LogP: 4.89
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 22.5; units nM; pChEMBL 7.65

## Query Molecule B
- Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@H](c3cccc(OCCC(C)(C)O)c3)[C@H]2C)C[C@@H](O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5408377
- Molecular weight: 426.6
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 69.92
- LogP: 5.05
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Phototoxicity against mouse Colon 26 cells implanted in Balb/c mouse assessed as increase in tumor cure incidents at 0.75 to 1.5 umol/kg, iv preincubated for 24 hrs with subsequent irradiation at 128 J/cm2 measured up to 60 days
- Assay organism: Mus musculus
- Assay cell type: Colon 26
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCCCCCOC(C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCCCCCCNC(=O)c1cccc(SC2=C(/C=C/C4=[N+](CCCCS(=O)(=O)[O-])c5ccc6ccccc6c5C4(C)C)CCC/C2=C\C=C2\N(CCCCS(=O)(=O)O)c4ccc5ccccc5c4C2(C)C)c1)[C@@H]3C
- Properties:
- ChEMBL ID: CHEMBL3898090
- Molecule type: Small molecule
- Molecular weight: 1662.25
- Heavy atoms: 119
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 259.68
- LogP: 21.51
- Rotatable bonds: 34
- Ring count: 14
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.01

## 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: CCCCCCOC(C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCCCCCCNC(=O)c1ccc(SC2=C(/C=C/C4=[N+](CCCCS(=O)(=O)[O-])c5ccc6ccccc6c5C4(C)C)CCC/C2=C\C=C2\N(CCCCS(=O)(=O)O)c4ccc5ccccc5c4C2(C)C)cc1)[C@@H]3C
- Properties:
- ChEMBL ID: CHEMBL3927740
- Molecule type: Small molecule
- Molecular weight: 1662.25
- Heavy atoms: 119
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 259.68
- LogP: 21.51
- Rotatable bonds: 34
- Ring count: 14
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against recombinant human Protein kinase C zeta isozyme
- Target name: Protein kinase C zeta type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N[C@@H]1C2CC(C3CCCC32)[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL263910
- Molecule type: Small molecule
- Molecular weight: 587.58
- Heavy atoms: 43
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 190.69
- LogP: 3.83
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 37000; units nM; pChEMBL 4.43

## Query Molecule B
- Canonical SMILES: O=C(N[C@@H]1C[C@@H](CO)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL75004
- Molecule type: Small molecule
- Molecular weight: 551.5
- Heavy atoms: 40
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 210.92
- LogP: 2.16
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.47