jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Yersinia pseudotuberculosis ATCC 911 at 10 mg/mL after 18 hrs by agar-well diffusion method
- Assay organism: Yersinia pseudotuberculosis
- Target name: Yersinia pseudotuberculosis
- Target type: ORGANISM
- Target organism: Yersinia pseudotuberculosis

## Reference Molecule A
- Canonical SMILES: CCOC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL475605
- Molecule type: Small molecule
- Molecular weight: 340.41
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.9
- LogP: 2.98
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.51

## 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 IZ; comment Not Active

## Query Molecule B
- Canonical SMILES: S=c1oc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)nn1CNCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL515543
- Molecule type: Small molecule
- Molecular weight: 510.65
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 99.06
- LogP: 3.02
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ADAM-17 in human A2774 cells assessed as inhibition of pervanadate-induced sALCAM release incubated for 30 mins prior to pervanadate induction measured after 90 mins by ELISA
- Assay organism: Homo sapiens
- Assay cell type: A2774
- Target name: Disintegrin and metalloproteinase domain-containing protein 17
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC#CCOc1ccc(S(=O)(=O)N[C@H](CCNC(=O)OCc2ccccc2)C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL1089842
- Molecule type: Small molecule
- Molecular weight: 475.52
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 143.06
- LogP: 1.56
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26; units nM; pChEMBL 7.58

## Query Molecule B
- Canonical SMILES: O=C(NCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2431026
- Molecule type: Small molecule
- Molecular weight: 671.36
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 143.06
- LogP: 4.26
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cell line by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)C2CC=C(CN3CCN(Cc4ccccc4)CC3)C1C2
- Properties:
- ChEMBL ID: CHEMBL211041
- Molecule type: Small molecule
- Molecular weight: 310.49
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 3.8
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.78

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

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

## Query Molecule B
- Canonical SMILES: Clc1ccc(C(c2ccccc2)N2CCN(C3CCC4CCCCC4C3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL208545
- Molecule type: Small molecule
- Molecular weight: 423.04
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 6.41
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration measured from graph between logit transform response and the concentration of test compound with vasorelaxant assay
- Assay organism: Oryctolagus cuniculus
- Target name: Oryctolagus cuniculus
- Target type: ORGANISM
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: CCCC(=O)OC.CO/C(O)=C1/C(C)=NCCC1c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL86003
- Molecule type: Small molecule
- Molecular weight: 351.42
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.12
- LogP: 4.15
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.8; units nM; pChEMBL 8.17

## Query Molecule B
- Canonical SMILES: CCCC(=O)OC.CO/C(O)=C1/C(C)=NCCC1c1ccccc1Br
- Properties:
- ChEMBL ID: CHEMBL313431
- Molecule type: Small molecule
- Molecular weight: 412.32
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.12
- LogP: 4.77
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 9.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c2c(N3CCS(=O)(=O)CC3)nc(-c3cc(C)c(OCCCCCC(=O)NO)c(C)c3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL4790998
- Molecule type: Unknown
- Molecular weight: 572.68
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 140.18
- LogP: 3.61
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1515; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: COc1cc(OC)c2c(N3CCN(C)CC3)nc(-c3cc(C)c(OCCCCCC(=O)NO)c(C)c3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL4781177
- Molecule type: Unknown
- Molecular weight: 537.66
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 109.28
- LogP: 4.13
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type Escherichia coli RNA polymerase after 10 mins by rolling circle transcription assay in presence of DNA nanocircle template NC45
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cccc(OCCCCN7CCN(C(=O)Cn8ccnc8)CC7)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL2046887
- Molecule type: Small molecule
- Molecular weight: 1049.19
- Heavy atoms: 76
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 17
- TPSA: 254.55
- LogP: 6.15
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.05

## 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: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cccc(OCCCCN7CCN(CCn8ccnc8)CC7)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL2046886
- Molecule type: Small molecule
- Molecular weight: 1035.2
- Heavy atoms: 75
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 17
- TPSA: 237.48
- LogP: 6.62
- Rotatable bonds: 11
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 7.62
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: TCF4-CTNNB1 complex
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL1208572
- Preferred name: SALINOMYCIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 751.01
- Heavy atoms: 53
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 161.21
- LogP: 6.19
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3860; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)CCNC(=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5191201
- Molecular weight: 1695.94
- Heavy atoms: 120
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 22
- TPSA: 668.07
- LogP: -6.42
- Rotatable bonds: 21
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against human SK-OV-3 cells xenografted in BALB/c nude mouse assessed as decrease in tumor volume at 50 mg/kg, po administered once daily measured for 28 days
- Assay organism: Homo sapiens
- Assay cell type: SK-OV-3
- Target name: SK-OV-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL521686
- Preferred name: OLAPARIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 434.47
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 86.37
- LogP: 2.35
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.68

## 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: Cl.Cl.O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(Cc4cccs4)CC3)c(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL4852394
- Molecule type: Unknown
- Molecular weight: 537.47
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 97.38
- LogP: 4.8
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant myostatin pre-incubated with compound for 1 hr before addition to human HepG2 cells assessed as reduction in myostatin-mediated downstream transcriptional response by myostatin-responsive (CAGA)12-luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Growth/differentiation factor 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL3410228
- Molecule type: Protein
- Molecular weight: 2716.23
- Heavy atoms: 191
- Hydrogen bond donors: 44
- Hydrogen bond acceptors: 38
- TPSA: 1208.98
- LogP: -11.56
- Rotatable bonds: 96
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.02

## 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: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL3410229
- Molecule type: Protein
- Molecular weight: 2181.66
- Heavy atoms: 153
- Hydrogen bond donors: 34
- Hydrogen bond acceptors: 30
- TPSA: 947.13
- LogP: -7.97
- Rotatable bonds: 79
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis
- Assay organism: Mycobacterium tuberculosis
- Target name: Mycothiol S-conjugate amidase
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: O=C(NCCSSc1ccc(F)cc1)/C(Cc1cccc(Br)c1)=N\O
- Properties:
- ChEMBL ID: CHEMBL311210
- Molecule type: Small molecule
- Molecular weight: 443.36
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 61.69
- LogP: 4.52
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90000; units nM; pChEMBL 4.05

## Query Molecule B
- Canonical SMILES: O=C(NCCSSc1ccc(F)cc1)/C(Cc1ccc(O)c(Cl)c1)=N\O
- Properties:
- ChEMBL ID: CHEMBL81695
- Molecule type: Small molecule
- Molecular weight: 414.91
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 81.92
- LogP: 4.11
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.43
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: TDI
- Label type: binary
- Binary semantics: activity
- Target name: Cytochrome P450 2D6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(N)cc(-c2csc(=O)[nH]2)cc1S(=O)(=O)NC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL3410002
- Molecule type: Small molecule
- Molecular weight: 353.47
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 105.05
- LogP: 2.21
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.73

## 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 TDI; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
- Properties:
- ChEMBL ID: CHEMBL2068968
- Molecule type: Small molecule
- Molecular weight: 384.52
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.51
- LogP: 4.45
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EML4-ALK (unknown origin) expressed in mouse 3T3 cells assessed as growth inhibition measured after 2 days by celltiter-glo luminescent cell viability assay
- Assay organism: Homo sapiens
- Assay cell type: 3T3
- Target name: EML4-ALK
- Target type: CHIMERIC PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL601719
- Preferred name: CRIZOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 450.35
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.99
- LogP: 5.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 45; units nM; pChEMBL 7.35

## Query Molecule B
- Canonical SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL3545360
- Preferred name: ASP-3026
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 580.76
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 115.82
- LogP: 3.77
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human KMBC-2 cells at 100 nM measured by crystal violet staining-based colony formation assay
- Assay organism: Homo sapiens
- Assay cell type: KMBC-2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccncc1)c1cc([N+](=O)[O-])ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL510698
- Molecule type: Small molecule
- Molecular weight: 277.67
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 85.13
- LogP: 2.9
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## 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: CCc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL5207130
- Molecular weight: 421.84
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.27
- LogP: 5.87
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant LTK by TR-FRET assay
- Target name: Leukocyte tyrosine kinase receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](Oc1ccc2ncc(C3CC3C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL602472
- Molecule type: Small molecule
- Molecular weight: 419.28
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 65.21
- LogP: 5.41
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: C[C@@H](Oc1ccc2ncc(/C=C/C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL602471
- Molecule type: Small molecule
- Molecular weight: 405.26
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 65.21
- LogP: 5.32
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.75