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: Cytotoxicity in mouse L929 cells
- Assay organism: Mus musculus
- Assay cell type: L929
- Target name: L929
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
- Properties:
- ChEMBL ID: CHEMBL94657
- Preferred name: PATUPILONE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 507.69
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 109.25
- LogP: 4.48
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.75; units nM; pChEMBL 8.56

## Query Molecule B
- Canonical SMILES: C=C1CCC[C@@](C)(CO)[C@@H]1CCc1ccoc1
- Properties:
- ChEMBL ID: CHEMBL4572410
- Molecule type: Unknown
- Molecular weight: 234.34
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 33.37
- LogP: 3.57
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 4.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antipseudomonal activity against Pseudomonas aeruginosa PAO581 in Pseudomonas isolation agar assessed as bacterial growth inhibition at 10 uM by disk diffusion assay
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: COC(=O)CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1.[K+]
- Properties:
- ChEMBL ID: CHEMBL3763657
- Molecule type: Small molecule
- Molecular weight: 469.51
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 111.98
- LogP: -2.95
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C([O-])c1cn(C2CC2)c2cc(N3CCN(C(=O)COc4ccccc4)CC3)c(F)cc2c1=O.[K+]
- Properties:
- ChEMBL ID: CHEMBL3765423
- Molecule type: Small molecule
- Molecular weight: 503.57
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.91
- LogP: -1.43
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
- Assay organism: Homo sapiens
- Target name: Neuronal acetylcholine receptor; alpha9/alpha10
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4460879
- Molecule type: Unknown
- Molecular weight: 3452.96
- Heavy atoms: 239
- Hydrogen bond donors: 65
- Hydrogen bond acceptors: 52
- TPSA: 1633.77
- LogP: -20.96
- Rotatable bonds: 80
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 52; units nM; pChEMBL 7.28

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)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](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4460411
- Molecule type: Unknown
- Molecular weight: 3360.72
- Heavy atoms: 237
- Hydrogen bond donors: 67
- Hydrogen bond acceptors: 50
- TPSA: 1674.23
- LogP: -23.73
- Rotatable bonds: 110
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at dog beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
- Assay organism: Canis lupus familiaris
- Assay cell type: CHO
- Target name: Beta-3 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Canis lupus familiaris

## Reference Molecule A
- Canonical SMILES: COc1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)nc2)CC3)cc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL503209
- Molecule type: Small molecule
- Molecular weight: 468.94
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.91
- LogP: 4.41
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 46; units nM; pChEMBL 7.34

## Query Molecule B
- Canonical SMILES: CCOC(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CCC2
- Properties:
- ChEMBL ID: CHEMBL59765
- Molecule type: Small molecule
- Molecular weight: 417.93
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 67.79
- LogP: 3.85
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against pseudovirus HIV-1 HXB-2 subtype A harboring pseudotyped Env QB726.7M.ENV.C4 infected in human U87.CD4.CXCR4 cells assessed as reduction in viral infection pretreated for 30 mins before viral infection and measured after 3 days by luciferase based assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: U87.CD4.CXCR4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: NC[C@@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)[nH]1)c1ncc(CO)s1
- Properties:
- ChEMBL ID: CHEMBL4547005
- Molecule type: Unknown
- Molecular weight: 410.42
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 3.08
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: NC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)[nH]1)c1nc(CO)cs1
- Properties:
- ChEMBL ID: CHEMBL4533529
- Molecule type: Unknown
- Molecular weight: 428.41
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 3.22
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: UCHL1 Biochemical IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 (μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series to be 30, 10, 3, 1, 0.3, 0.1, 0.03, 0.01 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. UCHL1 was diluted in reaction buffer (20 mM Tris, pH 7.5, 100 mM NaCl, 0.05% Tween 20, 0.5 mg/ml BSA, 5 mMbeta mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted UCHL1 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
- Assay organism: Homo sapiens
- Target name: Ubiquitin carboxyl-terminal hydrolase isozyme L1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1cccc2c1CCN2C(=O)[C@@H]1CCCN1C#N
- Properties:
- ChEMBL ID: CHEMBL5955554
- Molecular weight: 285.35
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.57
- LogP: 1.92
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5500; units nM; pChEMBL 5.26; comment 910837

## Query Molecule B
- Canonical SMILES: N#CN1CCC[C@H]1C(=O)N1CCc2c(C3CC3)cccc21
- Properties:
- ChEMBL ID: CHEMBL5947276
- Molecular weight: 281.36
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.34
- LogP: 2.4
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ALK5
- Target name: TGF-beta receptor type-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(-c2ccccc2)cc(-c2ccc3c(N)n[nH]c3c2)n1
- Properties:
- ChEMBL ID: CHEMBL1765758
- Molecule type: Small molecule
- Molecular weight: 302.34
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 106.5
- LogP: 2.85
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3162.28; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: CCNc1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1
- Properties:
- ChEMBL ID: CHEMBL1614771
- Molecule type: Small molecule
- Molecular weight: 269.31
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 118.53
- LogP: 1.62
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human BT549 cells incubated for 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: BT-549
- Target name: BT-549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3160; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: COc1cc(Cl)cc(-c2nn(-c3cccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)cc2-c2ccncc2)c1
- Properties:
- ChEMBL ID: CHEMBL4436746
- Molecule type: Unknown
- Molecular weight: 631.96
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.07
- LogP: 8.94
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 5.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membrane
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc2c(nc(NCCO)n3nc(-c4ccco4)nc23)n1
- Properties:
- ChEMBL ID: CHEMBL2181142
- Molecule type: Small molecule
- Molecular weight: 299.29
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 106.3
- LogP: 0.68
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 649; units nM; pChEMBL 6.19

## Query Molecule B
- Canonical SMILES: Cn1cc2c(nc(NCc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
- Properties:
- ChEMBL ID: CHEMBL2180935
- Molecule type: Small molecule
- Molecular weight: 379.81
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.07
- LogP: 3.54
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against FGFR2-amplified human NCI-H1581 cells after 72 hrs by CCK8/SRB assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1581
- Target name: NCI-H1581
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
- Properties:
- ChEMBL ID: CHEMBL1171837
- Preferred name: PONATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 532.57
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 65.77
- LogP: 4.46
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 194.2; units nM; pChEMBL 6.71

## Query Molecule B
- Canonical SMILES: CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cncc(N5CCOCC5)c4)c3)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL4091628
- Molecule type: Small molecule
- Molecular weight: 598.07
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 60.94
- LogP: 4.99
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against 2D culture of human MDA-MB-231 cells after 72 hrs MTS 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: N#Cc1cc2sc3cc(N4CCNCC4)ccc3c2n2c1nc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL3938787
- Molecule type: Small molecule
- Molecular weight: 383.48
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 56.36
- LogP: 4.14
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: CN(C)CCCNc1ccc2c(c1)sc1cc(C#N)c3nc4ccccc4n3c12
- Properties:
- ChEMBL ID: CHEMBL3915063
- Molecule type: Small molecule
- Molecular weight: 399.52
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 56.36
- LogP: 5.09
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis B virus infected in human HepG2.2.15 cells assessed as reduction in HBV DNA level in cell supernatants incubated for 5 days by real time PCR analysis
- Assay organism: Hepatitis B virus
- Target name: Hepatitis B virus
- Target type: ORGANISM
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C.O=C(O)/C=C/C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1486
- Preferred name: TENOFOVIR DISOPROXIL FUMARATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 635.52
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 16
- TPSA: 260.04
- LogP: 2.75
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 13.79; units nM; pChEMBL 7.86

## Query Molecule B
- Canonical SMILES: COCCCOc1cc2c(cc1OC)-c1cc(=O)c(-c3csc(N)n3)cn1C(C(C)C)C2
- Properties:
- ChEMBL ID: CHEMBL4777836
- Molecule type: Unknown
- Molecular weight: 455.58
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 88.6
- LogP: 4.4
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant His6-tagged Kif15 (N700 residues) (unknown origin) expressed in HeLa cells assessed as reduction in Alexa-594 labelled microtubule gliding measured every 2 secs for 20 secs by epifluorescence microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Kinesin-like protein KIF15
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccc(C(=O)c3ccco3)cc2/C1=C/c1cc(Cl)c(O)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL73157
- Molecule type: Small molecule
- Molecular weight: 400.22
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.54
- LogP: 5.02
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 750; units nM; pChEMBL 6.12

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1sc(NC(=O)[C@H](C(C)C)n2c(=O)[nH]c3ccccc3c2=O)nc1C
- Properties:
- ChEMBL ID: CHEMBL4540278
- Molecule type: Unknown
- Molecular weight: 430.49
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 123.15
- LogP: 2.47
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human MDA-MB-231 cells assessed as nuclear condensation after 48 and 72 hrs by giemsa staining based light microscopic analysis
- 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: C[C@]12CC[C@H](O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)Cc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL2041094
- Molecule type: Small molecule
- Molecular weight: 381.56
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 53.35
- LogP: 4.68
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.73

## 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[C@]12CC[C@H](O)[C@@H](O)C1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)Cc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL2041086
- Molecule type: Small molecule
- Molecular weight: 397.56
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 73.58
- LogP: 3.65
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1