jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Chemical stability of the compound assessed as compound remaining after 72 hrs by HPLC analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CC(=O)Oc1ccccc1C(=O)Oc1ccc2ccccc2c1/C=N/NC(=O)c1cc(-c2ccc3ccccc3c2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL1241156
- Molecule type: Small molecule
- Molecular weight: 568.59
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 122.74
- LogP: 6.29
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: CC(=O)Oc1ccccc1C(=O)Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
- Properties:
- ChEMBL ID: CHEMBL1241831
- Molecule type: Small molecule
- Molecular weight: 464.93
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 77.52
- LogP: 6.35
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against wild type HIV-1 NLRepRlucP373S infected in human MT2 cells assessed as inhibition of viral growth measured after 4 to 5 days in presence of 10% FBS and 40% human serum supplemented with 27 mg/mL of human serum albumin by Dual luciferase reporter assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT2
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(NCCC3(O)CCOCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](CF)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5273401
- Molecular weight: 694.03
- Heavy atoms: 50
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.79
- LogP: 9.6
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(NCCN3CCOCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](CF)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5288711
- Molecular weight: 679.02
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 61.8
- LogP: 9.01
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of 1 unit human topoisomerase 2alpha catalytic activity assessed as relaxation of 198 ng supercoiled pBR322 DNA at 100 uM by agarose gel electrophoresis
- Assay organism: Homo sapiens
- Target name: DNA topoisomerase 2-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC[C@]2(C)C[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL491188
- Molecule type: Small molecule
- Molecular weight: 442.73
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 7.14
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.39

## 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: CC1(C)CC[C@]2(C)C[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL489552
- Molecule type: Small molecule
- Molecular weight: 458.73
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 6.11
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of RNA-dependent DNA polymerase activity of recombinant HIV-1 p66/p51 reverse transcriptase Y188L mutant assessed as inhibition of [3H]dTTP incorporation using poly(rA)/oligo(dT) as templates incubated for 15 mins by MicroBeta scintillation counting method
- Assay organism: Human immunodeficiency virus 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
- Properties:
- ChEMBL ID: CHEMBL308954
- Preferred name: ETRAVIRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 435.29
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.64
- LogP: 4.72
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 164; units nM; pChEMBL 6.79

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
- Properties:
- ChEMBL ID: CHEMBL223228
- Preferred name: EFAVIRENZ
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.68
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 4.07
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]WAY100635 from 5-HT1A in pig cerebral cortex
- Assay organism: Sus scrofa
- Assay tissue: Cerebral cortex
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(Cc2cn(-c3ccc(OCCCF)cc3)nn2)CC1
- Properties:
- ChEMBL ID: CHEMBL2443005
- Molecule type: Small molecule
- Molecular weight: 425.51
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 55.65
- LogP: 3.34
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 420; units nM; pChEMBL 6.38

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(Cc2cn(CCOCCOCCF)nn2)CC1
- Properties:
- ChEMBL ID: CHEMBL2443000
- Molecule type: Small molecule
- Molecular weight: 407.49
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 64.88
- LogP: 1.61
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 6.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human Hep2 cells
- Assay organism: Homo sapiens
- Assay cell type: HEp-2
- Target name: HEp-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1[C@@H](O)O[C@@]23C=CC[C@H](C)[C@@]2(C)[C@H]1C(=O)CC3
- Properties:
- ChEMBL ID: CHEMBL1689101
- Preferred name: FLAVALIN B
- Molecule type: Small molecule
- Molecular weight: 250.34
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 2.29
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.67

## 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: CO[C@@H]1O[C@@]23C=CC[C@H](C)[C@@]2(C)[C@@H](C(=O)CC3)[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL1689103
- Preferred name: FLAVALIN D
- Molecule type: Small molecule
- Molecular weight: 264.36
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 2.95
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HT-29 cells assessed as growth inhibition after 72 hrs by SRB method
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]cc(F)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL185
- Preferred name: FLUOROURACIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 130.08
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.72
- LogP: -0.8
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## 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 25080; units nM; pChEMBL 4.6

## Query Molecule B
- 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)NCc2cn([C@H]3C[C@H](n4cc(F)c(=O)[nH]c4=O)O[C@@H]3CO)nn2)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: CHEMBL3416848
- Molecule type: Small molecule
- Molecular weight: 1059.28
- Heavy atoms: 75
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 16
- TPSA: 268.04
- LogP: 4.52
- Rotatable bonds: 17
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against SARS-CoV-2 USA-WA1/2020 infected in human A549-ACE2 cells assessed as maximum reduction in viral burden up to 100 uM measured upto 4 days by viral plaque assay
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Assay cell type: A549-ACE2
- Target name: SARS-CoV-2
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1cc(-c2ccnc(N3CCOCC3)n2)ccc1NCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
- Properties:
- ChEMBL ID: CHEMBL5408976
- Molecular weight: 546.63
- Heavy atoms: 39
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 177.58
- LogP: 0.62
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.14

## 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: Cc1cc(NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c2)cc(-c2ncccn2)c1
- Properties:
- ChEMBL ID: CHEMBL5424873
- Molecular weight: 450.54
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 121.97
- LogP: 1.32
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction in oxygen consumption rate in human SK-BR-3 cells at >1 microM measured after 1 hr by Seahorse XF24 extracellular flux analyzer
- Assay organism: Homo sapiens
- Assay cell type: SK-BR-3
- Target name: SK-BR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2nc(C)c(C[C@@H]3CCN(c4ccc(-c5ccc(CN6CCOCC6)nn5)cc4)C3)c(C)n2n1
- Properties:
- ChEMBL ID: CHEMBL5399511
- Molecular weight: 498.64
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 84.57
- LogP: 3.41
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.4

## 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: Cc1nc2nc(C)c(C[C@@H]3CCN(c4cnc(-c5ccc(CN6CCN(C)CC6)cc5)cn4)C3)c(C)n2n1
- Properties:
- ChEMBL ID: CHEMBL5407216
- Molecular weight: 511.68
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 78.58
- LogP: 3.32
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of carnitine palmitoyl transferase (CPT), assessed with isolated rat liver mitochondria; Inactive
- Target name: Carnitine O-palmitoyltransferase 1, liver isoform
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCC[C@@]1(C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)CO1
- Properties:
- ChEMBL ID: CHEMBL273468
- Molecule type: Small molecule
- Molecular weight: 1033.97
- Heavy atoms: 67
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 19
- TPSA: 376.16
- LogP: 3.52
- Rotatable bonds: 33
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.03

## 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 IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCC[C@@]1(C(=O)O)CO1
- Properties:
- ChEMBL ID: CHEMBL273752
- Molecule type: Small molecule
- Molecular weight: 284.44
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.83
- LogP: 4.93
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human ribonucleotide reductase M1 subunit expressed in Escherichia coli BL21 (DE3) by tryptophan fluorescence quenching assay
- Assay organism: Homo sapiens
- Target name: Ribonucleoside-diphosphate reductase large subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC(COc1ccc(OCC(O)CN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1)CN1CCN(C2c3ccccc3-c3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL600902
- Molecule type: Small molecule
- Molecular weight: 722.93
- Heavy atoms: 54
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 71.88
- LogP: 5.94
- Rotatable bonds: 12
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 35550; units nM; pChEMBL 4.45

## Query Molecule B
- Canonical SMILES: CCCOc1ccc(C(=O)OCCN(CC)CC)cc1NS(=O)(=O)/C=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3746526
- Molecule type: Small molecule
- Molecular weight: 460.6
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 84.94
- LogP: 4.39
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human AGS cells assessed as cell viability by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: AGS
- Target name: AGS
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Cn2c(-c3c(F)cccc3F)nc3cc(C)ccc32)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL2165658
- Molecule type: Small molecule
- Molecular weight: 424.45
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 45.51
- LogP: 5.36
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: COc1cc(Cn2c(-c3ccccc3)nc3cc(C)ccc32)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL2165660
- Molecule type: Small molecule
- Molecular weight: 388.47
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 45.51
- LogP: 5.09
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inverse agonist activity at CCR4 in human HTLA cells assessed as depression of basal activity incubated for 20 mins by beta arrestin-recruitment mediated luciferase reporter gene assay in absence of CCL22
- Assay organism: Homo sapiens
- Assay cell type: HTLA
- Target name: C-C chemokine receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
- Properties:
- ChEMBL ID: CHEMBL104
- Preferred name: CLOTRIMAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 344.85
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 5.38
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: O=C1OC(c2cc(I)c(O)c(I)c2)(c2c(I)cc(O)cc2I)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL2324200
- Preferred name: Tetra-iodophenolphthalein
- Molecule type: Small molecule
- Molecular weight: 821.91
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 5.98
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Ron
- Target name: Macrophage-stimulating protein receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1
- Properties:
- ChEMBL ID: CHEMBL450786
- Preferred name: PHA-665752
- Molecule type: Small molecule
- Molecular weight: 641.62
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.58
- LogP: 6.11
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 68; units nM; pChEMBL 7.17

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLa cells after 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N(CC1CCc2nc(N)nc(N)c2N1C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL2153712
- Molecule type: Small molecule
- Molecular weight: 513.51
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 222.14
- LogP: 0.02
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41590; units nM; pChEMBL 4.38

## Query Molecule B
- Canonical SMILES: Nc1nc(N)c2c(n1)CCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)CN21
- Properties:
- ChEMBL ID: CHEMBL2153704
- Molecule type: Small molecule
- Molecular weight: 455.48
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 188
- LogP: 0.29
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.89