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: Time-Resolved Fluorescence (HTRF) Binding Assay: Inhibitors were first serially diluted in DMSO and then added to the plate wells before the addition of other reaction components. The final concentration of DMSO in the assay was 1%. The assay were carried out at 24C in the PBS buffer (pH 7.4) with 0.05% Tween-20 and 0.1% BSA. Recombinant human PD-L1 protein (19-238) with a His-tag at the C-terminus was purchased from AcroBiosystem (PDI-H5229). Recombinant human PD-1 protein (25-167) with Fc tag at the C-terminus was also purchased from AcroBiosystem (PD1-H5257). PD-L1 proteins were diluted in the assay buffer and 10ul was added to the plate well. Plates were centrifuged and proteins were preincubated with inhibitors for 40 minutes.
- Target name: Programmed cell death protein 1/Programmed cell death 1 ligand 1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(-c2ccccc2)cccc1-c1cc2cc(CNCCO)cnc2o1
- Properties:
- ChEMBL ID: CHEMBL5799610
- Molecular weight: 358.44
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.29
- LogP: 4.55
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55; units nM; pChEMBL 7.26; comment 1256459

## Query Molecule B
- Canonical SMILES: Cc1c(-c2ccccc2)cccc1-c1cc2ccc(CNCCO)nc2o1
- Properties:
- ChEMBL ID: CHEMBL5745101
- Molecular weight: 358.44
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.29
- LogP: 4.55
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 7.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in iv dosed Swiss albino Mus musculus (mouse) assessed as spontaneous CNS activities at 0.75 LD50 measured for 2 hr
- Assay organism: Mus musculus
- Assay tissue: Central nervous system
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCC(=O)N(c1ccccc1)C1CCN(CCC#N)CC1
- Properties:
- ChEMBL ID: CHEMBL2298727
- Molecule type: Small molecule
- Molecular weight: 285.39
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.34
- LogP: 2.81
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.84

## 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: CCCN1CCC(N(C(=O)CC)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL2298724
- Molecule type: Small molecule
- Molecular weight: 274.41
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 3.3
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Kinase Inhibition Assay: In vitro kinase assay analysis may be performed using standard techniques described in the art. These techniques are also used by commercial services providers in order to offer in vitro kinase activity assay services, e.g. the assays offered by Millipore Inc. (worldwide website www(dot)millipore.com), ProQinase GmbH (worldwide website www(dot)proqinase.de) and others. All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50ul reaction volume. The reaction mixture was pipetted in four steps in the following order: 20ul of assay buffer (standard buffer),5ul of ATP solution (in H2O, 5 ul of test compound (in 10% DMSO), 10ul of substrate/10ul of enzyme solution (premixed)The assay for all enzymes contained 60 mM HEPES-NaOH (pH 7.5), 3 mM MgCl2, 3 mM MnCl2, 3uM Na-Orthovanadate, 1.2 mM DTT, 50 ug/ml PEG2000, 1 uM [33P]-ATP (approx. 5x1005 cpm per well).
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(F)ccc1-c1ccnc(NC(=O)C2CCC(NC(C)=O)C2)c1
- Properties:
- ChEMBL ID: CHEMBL3673435
- Molecule type: Small molecule
- Molecular weight: 371.41
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.32
- LogP: 3.14
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1337; units nM; pChEMBL 5.87; comment 308351

## Query Molecule B
- Canonical SMILES: COc1cc(F)ccc1-c1ccnc(NC(=O)[C@H]2CCC[C@@H](NC(C)=O)C2)c1
- Properties:
- ChEMBL ID: CHEMBL3673434
- Molecule type: Small molecule
- Molecular weight: 385.44
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.32
- LogP: 3.53
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 5.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity of Sigma opioid receptor type 2 in rat liver membranes using [3H]DTG ligand
- Assay organism: Rattus norvegicus
- Target name: Sigma non-opioid intracellular receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN(CCCn2c3ccc(Br)cc3c3cc(Br)cc(Br)c32)C[C@@H](C)N1
- Properties:
- ChEMBL ID: CHEMBL314726
- Molecule type: Small molecule
- Molecular weight: 558.16
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 20.2
- LogP: 6.15
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1990; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL281594
- Preferred name: VANOXERINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 450.57
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.71
- LogP: 5.32
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 6.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of autophagy in human CL1-5 cells assessed as LC3-GFP punta formation at 100 nM incubated for 24 hrs by confocal microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: CL1-5
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@@]12O[C@H]3C[C@@H](O1)[C@]1(C=O)[C@H]4[C@H](O)C(=O)[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]5(O)[C@@H]4CC[C@@]1(C3)O2
- Properties:
- ChEMBL ID: CHEMBL4777439
- Molecule type: Unknown
- Molecular weight: 486.52
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 132.5
- LogP: 1.43
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.6

## 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: C[C@H]1C[C@H](O)[C@H](O)[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4[C@H](O)C(=O)[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O1
- Properties:
- ChEMBL ID: CHEMBL4793759
- Molecule type: Unknown
- Molecular weight: 576.64
- Heavy atoms: 41
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 183.96
- LogP: 0.57
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human TW01 cells
- Assay organism: Homo sapiens
- Assay cell type: TW01
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.3; units nM; pChEMBL 9.52

## Query Molecule B
- Canonical SMILES: CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1OC(=O)CCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL265607
- Molecule type: Small molecule
- Molecular weight: 1130.16
- Heavy atoms: 81
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 22
- TPSA: 332.81
- LogP: 2.06
- Rotatable bonds: 17
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 8.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced nitrite production at 40 uM after 24 hrs by Griess assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL1604170
- Molecule type: Small molecule
- Molecular weight: 376.44
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 4.18
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## 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: COc1cc(-c2nc3ccccc3s2)cc(Br)c1OCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL3261381
- Molecule type: Small molecule
- Molecular weight: 394.25
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.65
- LogP: 4.2
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity in chicken brain membranes by using [2-125I]melatonin in a competition radioligand binding assay
- Assay tissue: Brain
- Target name: Melatonin receptor
- Target type: PROTEIN FAMILY
- Target organism: Gallus gallus

## Reference Molecule A
- Canonical SMILES: CC(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL15318
- Molecule type: Small molecule
- Molecular weight: 278.36
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 44.89
- LogP: 3.51
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: CCCC(=O)NCCc1c(-c2ccccc2)[nH]c2ccc(OC)cc12
- Properties:
- ChEMBL ID: CHEMBL14403
- Molecule type: Small molecule
- Molecular weight: 336.44
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 54.12
- LogP: 4.3
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 10.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonism of Muscarinic M3 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig urinary bladder
- Assay organism: Cavia porcellus
- Assay tissue: Urinary bladder
- Target name: Muscarinic acetylcholine receptor M3
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: COc1ccc(N(C(=O)c2ccccc2)C2CCN(Cc3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL82859
- Molecule type: Small molecule
- Molecular weight: 400.52
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.78
- LogP: 5.01
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 31.62; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: O=C(c1ccc([N+](=O)[O-])s1)N(c1ccc(Br)cc1)C1CCN(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL83459
- Molecule type: Small molecule
- Molecular weight: 500.42
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 66.69
- LogP: 5.73
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Helicobacter pylori beta-carbonic anhydrase by stopped-flow CO2 hydration assay
- Assay organism: Helicobacter pylori
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL268439
- Molecule type: Small molecule
- Molecular weight: 335.39
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 158.13
- LogP: -0.43
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
- Properties:
- ChEMBL ID: CHEMBL220492
- Preferred name: TOPIRAMATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 339.37
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 115.54
- LogP: -0.4
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against fluconazole resistant Saccharomyces cerevisiae overexpressing CgCdr1p transporter assessed as reduction in fungal growth at lower concentration incubated for 48 hrs by serial dilution method
- Assay organism: Saccharomyces cerevisiae
- Target name: Saccharomyces cerevisiae
- Target type: ORGANISM
- Target organism: Saccharomyces cerevisiae

## Reference Molecule A
- Canonical SMILES: OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL106
- Preferred name: FLUCONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 306.28
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.65
- LogP: 0.74
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.75

## 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)CCC2=C(O1)c1ccccc1C(=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL15192
- Preferred name: LAPACHONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 242.27
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 2.75
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: HS-R1a radioreceptor assay: GHS-R1a radioreceptor assay using LLCPK-1 membranes overexpressing GSH-R1a and radioiodinated (1-28) rat ghrelin as tracer.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)N(Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4514053
- Molecule type: Unknown
- Molecular weight: 850.98
- Heavy atoms: 62
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 10
- TPSA: 308.57
- LogP: 0.65
- Rotatable bonds: 21
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 8530; units nM; pChEMBL 5.07; comment 498413

## Query Molecule B
- Canonical SMILES: C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NN(Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2163480
- Molecule type: Small molecule
- Molecular weight: 911.08
- Heavy atoms: 67
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 9
- TPSA: 288.34
- LogP: 2.61
- Rotatable bonds: 22
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Bel7402 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Bel-7402
- Target name: Bel-7402
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL4062886
- Molecule type: Small molecule
- Molecular weight: 419.31
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.94
- LogP: 2.04
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 46450; units nM; pChEMBL 4.33

## Query Molecule B
- Canonical SMILES: C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5C(=O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3O
- Properties:
- ChEMBL ID: CHEMBL2023689
- Molecule type: Small molecule
- Molecular weight: 360.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.9
- LogP: 1.4
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Transient receptor potential cation channel subfamily M member 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CN(c2cn[nH]c(=O)c2Cl)CCN1Cc1ccccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4530872
- Molecule type: Unknown
- Molecular weight: 386.76
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.3
- LogP: 2.29
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCC(=O)c1sc(-c2cccc(F)c2)nc1O
- Properties:
- ChEMBL ID: CHEMBL5269673
- Molecular weight: 251.28
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.19
- LogP: 3.25
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0