jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: NI
- Label type: binary
- Binary semantics: activity
- Assay description: Percent of inhibition at 10 uM against Steroid 5-alpha-reductase type II of human DU 145 prostatic tumor cell line; NI means No inhibition
- Target name: 3-oxo-5-alpha-steroid 4-dehydrogenase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(OC2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL114245
- Molecule type: Small molecule
- Molecular weight: 415.49
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.84
- LogP: 4.59
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.64

## 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 NI; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O)c1cccc(C=C2CCN(C(=O)C(C3CCCCC3)C3CCCCC3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL114211
- Molecule type: Small molecule
- Molecular weight: 423.6
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 57.61
- LogP: 6.17
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against ENV pseudotyped HIV1 subtype D QD435.1M.ENV.B5
- Assay organism: Human immunodeficiency virus 1
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1nc([C@H](CN)NC(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)sc1CO
- Properties:
- ChEMBL ID: CHEMBL3963351
- Molecule type: Small molecule
- Molecular weight: 390.9
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 3.02
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: Cc1nc([C@H](NC(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)[C@@H]2CCCCN2)sc1CO
- Properties:
- ChEMBL ID: CHEMBL3894079
- Molecule type: Small molecule
- Molecular weight: 444.99
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 90.04
- LogP: 4.21
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV
- Assay organism: Human immunodeficiency virus
- Target name: Human immunodeficiency virus
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@H]1[C@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C
- Properties:
- ChEMBL ID: CHEMBL68956
- Preferred name: SUKSDORFIN
- Molecule type: Small molecule
- Molecular weight: 388.42
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 92.04
- LogP: 3.53
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: CC1(C)Oc2ccc3ccc(=O)oc3c2[C@@H](OC(=O)C23CCC(C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)C12CCC(C)(C(=O)O1)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL269559
- Molecule type: Small molecule
- Molecular weight: 622.67
- Heavy atoms: 45
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 144.64
- LogP: 4.7
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 9.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]KA from KA receptor in rat synaptosomes
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL479804
- Molecule type: Small molecule
- Molecular weight: 218.21
- Heavy atoms: 15
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 143.71
- LogP: -1.25
- Rotatable bonds: 7
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16000; units nM; pChEMBL 4.8
- type IC50; relation =; value 15848.93; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: N[C@@H](C[C@@H](CC(=O)O)C(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL479797
- Molecule type: Small molecule
- Molecular weight: 205.17
- Heavy atoms: 14
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 137.92
- LogP: -1.04
- Rotatable bonds: 6
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 4.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for its ability to displace specifically bound [3H]CP-55940 from a Cannabinoid receptor 1 enriched rat brain microsome preparation.
- Assay tissue: Brain
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL465
- Preferred name: DRONABINOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 314.47
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 5.74
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 47.6; units nM; pChEMBL 7.32

## Query Molecule B
- Canonical SMILES: CCCCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL126114
- Molecule type: Small molecule
- Molecular weight: 360.54
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 5.57
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 8.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli LeuRS expressed in Escherichia coli M15 cells assessed as reduction in ATP consumption
- Assay organism: Escherichia coli
- Target name: Leucine--tRNA ligase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli (strain K12)

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2cccc(S(=O)(=O)NC(=O)[C@@H](N)CC(C)C)c2)nc(N)n1
- Properties:
- ChEMBL ID: CHEMBL4163450
- Molecule type: Small molecule
- Molecular weight: 377.47
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 141.06
- LogP: 1.21
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41; units nM; pChEMBL 7.39

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4160841
- Molecule type: Small molecule
- Molecular weight: 270.35
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 89.26
- LogP: 0.86
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of tubulin polymerization (unknown origin)
- Assay organism: Homo sapiens
- Target name: Tubulin
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2nc(-c3ccc(-n4cnnc4-c4cc(OC)c(OC)c(OC)c4)c(C)c3)sc2c1
- Properties:
- ChEMBL ID: CHEMBL3884964
- Molecule type: Small molecule
- Molecular weight: 488.57
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 80.52
- LogP: 5.55
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1910; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: COc1ccc2nc(-c3cccnc3-c3cc(OC)c(OC)c(OC)c3)sc2c1
- Properties:
- ChEMBL ID: CHEMBL4549647
- Molecule type: Unknown
- Molecular weight: 408.48
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 62.7
- LogP: 5.06
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human K562 cells after 96 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## 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: Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL2017974
- Preferred name: BUPARLISIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 410.4
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 89.63
- LogP: 1.81
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 subtype CRF01_AE CNE55 pseudovirus assessed as inhibition of viral infection in Ghost (3)X4/R5 cells after 48 hrs by Bright-Glo luciferase reporter gene assay
- Assay organism: HIV-1 CRF01_AE
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4289957
- Molecule type: Unknown
- Molecular weight: 3126.63
- Heavy atoms: 220
- Hydrogen bond donors: 44
- Hydrogen bond acceptors: 43
- TPSA: 1271.21
- LogP: -6.35
- Rotatable bonds: 112
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.02

## 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 12.9; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@]1(C)CCC/C=C\CCC[C@](C)(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4287830
- Molecule type: Unknown
- Molecular weight: 3119.68
- Heavy atoms: 220
- Hydrogen bond donors: 42
- Hydrogen bond acceptors: 41
- TPSA: 1207.89
- LogP: -3.65
- Rotatable bonds: 97
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 7.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human HBL100 cells at >10 uM assessed as reduction in cell proliferation after 5 days measured under hypoxia conditions by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HBL-100
- Target name: HBL-100
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4465167
- Molecule type: Unknown
- Molecular weight: 409.77
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 110.52
- LogP: 3.59
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.72

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)Oc1cccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4543156
- Molecule type: Unknown
- Molecular weight: 409.77
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 110.52
- LogP: 3.59
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rabbit muscle GPa using Glc-1-P as substrate incubated for 15 mins
- Assay organism: Oryctolagus cuniculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](c2nc(-c3ccc4ccccc4c3)cs2)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3770888
- Molecule type: Small molecule
- Molecular weight: 373.43
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 103.04
- LogP: 1.48
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 69100; units nM; pChEMBL 4.16

## Query Molecule B
- Canonical SMILES: OC[C@H]1O[C@@H](c2nc(-c3ccccc3)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2408224
- Molecule type: Small molecule
- Molecular weight: 307.31
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 131.72
- LogP: -1.01
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effective dose as dissociation of [3H]N6-cyclohexyladenosine ([3H]CHA) from CHO-K1 membrane after treatment with allosteric enhancer and (R)-PIA
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1sc(Br)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL54461
- Molecule type: Small molecule
- Molecular weight: 426.26
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 43.09
- LogP: 6.01
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6360; units nM; pChEMBL 5.2

## Query Molecule B
- Canonical SMILES: Cc1sc(N)c(C(=O)c2cccc(C(F)(F)F)c2)c1C
- Properties:
- ChEMBL ID: CHEMBL59532
- Molecule type: Small molecule
- Molecular weight: 299.32
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 43.09
- LogP: 4.2
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against HGF-stimulated human MDCK cells at 50 to 100 fold higher biologically active concentration
- Assay organism: Homo sapiens
- Assay cell type: MDCK
- Target name: MDCK
- Target type: CELL-LINE
- Target organism: Canis lupus familiaris

## Reference Molecule A
- Canonical SMILES: O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2cn3c(n2)sc2cc(Br)ccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL1927778
- Molecule type: Small molecule
- Molecular weight: 745.54
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.5
- LogP: 8.92
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.15

## 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: Cc1cc(C)cc(CC(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(-c3cn4c(n3)sc3ccccc34)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL1927769
- Molecule type: Small molecule
- Molecular weight: 558.71
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.5
- LogP: 6.74
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1nc2nc(-c3ccc(C#N)cc3Cl)c(-c3ccc(Cl)cc3)cc2c2n[nH]c(=O)n12
- Properties:
- ChEMBL ID: CHEMBL467329
- Molecule type: Small molecule
- Molecular weight: 489.37
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 99.73
- LogP: 5.78
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: Cc1nc(O)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1
- Properties:
- ChEMBL ID: CHEMBL466063
- Molecule type: Small molecule
- Molecular weight: 382.25
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.9
- LogP: 5.68
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 5.6