jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: D(4) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CC1CC1CCNC(=O)c1cc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4525362
- Molecule type: Unknown
- Molecular weight: 433.56
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.27
- LogP: 3.36
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6650; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1C[C@@H]1C[C@H]1CCNC(=O)c1cc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4437740
- Molecule type: Unknown
- Molecular weight: 433.56
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.27
- LogP: 3.36
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant CXCR4 expressed in THP-1 cells
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: C-X-C chemokine receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c[nH]c(CN2CCC(N3CCCC(C(=O)NC4CC4)C3)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL5288597
- Molecular weight: 345.49
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 64.26
- LogP: 1.67
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.85

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25100; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: Nc1nc2ccccc2n1CCCCn1c(N)nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5288598
- Molecular weight: 320.4
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.68
- LogP: 3.03
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Substance-P receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](O[C@H]1CC[C@@H](NCc2cccnc2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL214118
- Molecule type: Small molecule
- Molecular weight: 526.5
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 34.15
- LogP: 7.44
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.6; units nM; pChEMBL 9.22

## Query Molecule B
- Canonical SMILES: C[C@@H](O[C@H]1CC[C@@H](N(C)CC(=O)N(C)C)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL214761
- Molecule type: Small molecule
- Molecular weight: 534.52
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.78
- LogP: 6.28
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 9.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in NMRI mouse assessed as protection against maximal electroshock-induced seizures at 20 to 100 mg/kg, ip after 0.5 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2nc3ccc(Br)cn3c2/C=N/OCc2cn(Cc3ccc(C#N)cc3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL2387351
- Molecule type: Small molecule
- Molecular weight: 526.4
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 93.39
- LogP: 5.13
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.22

## 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: Cc1cccn2c(/C=N/O)c(-c3ccc(F)cc3)nc12
- Properties:
- ChEMBL ID: CHEMBL2387355
- Molecule type: Small molecule
- Molecular weight: 269.28
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.89
- LogP: 3.26
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant GST-tagged Lp-PLA2 (47 to 429 residues) expressed in Escherichia coli Rosetta(DE3) pLysS using 2-thio-PAF as substrate preincubated for 30 min followed by substrate addition measured every minute for 10 mins by DNTB reagent based assay
- Assay organism: Homo sapiens
- Target name: Platelet-activating factor acetylhydrolase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1cc(NS(=O)(=O)c2ccc(NC(=O)N3CCOCC3)cc2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4088042
- Molecule type: Small molecule
- Molecular weight: 580.97
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 120.76
- LogP: 5.69
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)c(C#N)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4088612
- Molecule type: Small molecule
- Molecular weight: 407.45
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 108.29
- LogP: 4.11
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human LN229 cells harboring mutations in PI(3)K pathway components at 0.04 to 10 uM after 72 hrs by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: LN-229
- Target name: Molecular identity unknown
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: CC(C)n1nc(-c2ccc3ncccc3c2)c2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL1233882
- Molecule type: Small molecule
- Molecular weight: 304.36
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.51
- LogP: 3.2
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.61

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

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TPH-1-mediated serotonin biosynthesis in rat RBL2H3 cells after 48 hrs by RP-HPLC analysis
- Assay organism: Rattus norvegicus
- Assay cell type: RBL-2H3
- Target name: Tryptophan 5-hydroxylase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Nc1nc(OC(c2ccc(-c3cccc(F)c3)cc2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL511275
- Molecule type: Small molecule
- Molecular weight: 526.49
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 124.35
- LogP: 5.17
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.27

## 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: CCOC(=O)CNC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5nc6ccccc6nc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
- Properties:
- ChEMBL ID: CHEMBL3288777
- Molecule type: Small molecule
- Molecular weight: 625.9
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.18
- LogP: 7.98
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to MTA-bound human PRMT5 assessed as dissociation constant by SPR assay
- Assay organism: Homo sapiens
- Target name: Protein arginine N-methyltransferase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2COC2)ncn1
- Properties:
- ChEMBL ID: CHEMBL4060831
- Molecule type: Small molecule
- Molecular weight: 383.45
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 99.61
- LogP: 0.44
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 11000; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: NCc1n[nH]c(=O)c2ccc(-c3ccccc3)cc12
- Properties:
- ChEMBL ID: CHEMBL5076988
- Molecule type: Unknown
- Molecular weight: 251.29
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.77
- LogP: 2.05
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Scintillation Proximity Assay: The hNOP receptor binding assay was performed as homogeneous SPA-assay (scintillation proximity assay) using the assay buffer 50 mM TRIS-HCl, 10 mM MgCl2, 1 mM EDTA (pH 7.4). The final assay volume (250 μl/well) included 0.5 nM of [leucyl-3H]nociceptin as ligand (PerkinElmer Life Sciences. Inc. Boston, Mass. USA) and either test compound in dilution series or 1 μM unlabelled nociceptin for determination of unspecific binding. The test compound was diluted with 25% DMSO in H2O to yield a final 0.5% DMSO concentration which also served as a respective vehicle control. The assay was started by adding wheat germ agglutinin coated SPA beads (GE Healthcare UK Ltd. Buckinghamshire. UK) which had been preloaded with hNOP receptor membranes (PerkinElmer Life Sciences. Inc. Boston, Mass. USA). After incubation for 60 minutes at RT and centrifugation for 20 minutes at 500 rpm the signal rate was measured by means of a 1450 Microbeta Trilux ß-counter.
- Assay organism: Homo sapiens
- Target name: Nociceptin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)[C@]1(c2ccccc2)C[C@@]2(CN(c3cnc(-c4ccncc4)nc3)C(=O)N2CC2CC2)C1
- Properties:
- ChEMBL ID: CHEMBL5849433
- Molecular weight: 454.58
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.46
- LogP: 4.18
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 31; units nM; pChEMBL 7.51; comment 942312

## Query Molecule B
- Canonical SMILES: CN(C)C1(c2cccc(F)c2)CC2(CN(Cc3ccc(N4CCOCC4)cc3)C(=O)N2)C1
- Properties:
- ChEMBL ID: CHEMBL5800219
- Molecular weight: 438.55
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.05
- LogP: 3.18
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 7.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Mycobacterium tuberculosis RV3588 beta-carbonic anhydrase preincubated for 15 mins by stopped-flow CO2 hydration assay
- Assay organism: Mycobacterium tuberculosis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccccc1CCNS(N)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL2387070
- Molecule type: Small molecule
- Molecular weight: 230.29
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 81.42
- LogP: 0.03
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 460; units nM; pChEMBL 6.34

## Query Molecule B
- Canonical SMILES: COc1ccc(CCNS(N)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2387069
- Molecule type: Small molecule
- Molecular weight: 230.29
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 81.42
- LogP: 0.03
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Target name: Mycolicibacterium diernhoferi
- Target type: ORGANISM
- Target organism: Mycolicibacterium diernhoferi

## Reference Molecule A
- Canonical SMILES: O=C1O[C@H](C#CCCl)Cc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3086898
- Molecule type: Small molecule
- Molecular weight: 220.66
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 2.01
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.38

## 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=c1oc(C#CCCl)cc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3086897
- Molecule type: Small molecule
- Molecular weight: 218.64
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.21
- LogP: 2.38
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against subtype B X4 tropic HIV1 3B infected in GFP-positive human CEM cells expressing CD4+,CXCR4 and CCR5 after 3 days
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: CCRF-CEM
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F
- Properties:
- ChEMBL ID: CHEMBL885
- Preferred name: EMTRICITABINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 247.25
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.37
- LogP: -0.46
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: Cn1ccc(=O)c(C(=O)Nc2nsc3ccc([N+](=O)[O-])cc23)c1
- Properties:
- ChEMBL ID: CHEMBL3786251
- Molecule type: Small molecule
- Molecular weight: 330.33
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 107.13
- LogP: 2.16
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells assessed as growth inhibition after 48 hrs by MTT 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: COc1cc(Sc2c(-c3ccccc3)[nH]c3c(Cl)c(Cl)ccc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3597223
- Molecule type: Small molecule
- Molecular weight: 460.38
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 43.48
- LogP: 7.32
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 62; units nM; pChEMBL 7.21

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
- Target name: High affinity choline transporter 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCc1ccccc1)c1ccc2c(=O)[nH]c3c(C(=O)NCC4CCCO4)sc(=S)n3c2c1
- Properties:
- ChEMBL ID: CHEMBL1337189
- Molecule type: Small molecule
- Molecular weight: 508.63
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.7
- LogP: 3.45
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.33

## 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 IC50; value 16613.47; units nM; comment active

## Query Molecule B
- Canonical SMILES: CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL1200418
- Preferred name: DOBUTAMINE HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 337.85
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 72.72
- LogP: 3.38
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human C33 cells assessed as growth inhibition after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: C33
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cn1cccc1/C=C1\CCCc2c1nc1c(c2-c2cccn2C)c(=O)n(C)c(=O)n1C
- Properties:
- ChEMBL ID: CHEMBL2391500
- Molecule type: Small molecule
- Molecular weight: 415.5
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 66.75
- LogP: 2.85
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22170; units nM; pChEMBL 4.65

## Query Molecule B
- Canonical SMILES: Cn1cccc1/C=C1\COCc2c1nc1c(c2-c2cccn2C)c(=O)n(C)c(=O)n1C
- Properties:
- ChEMBL ID: CHEMBL2391501
- Molecule type: Small molecule
- Molecular weight: 417.47
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 75.98
- LogP: 2.05
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.67