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: Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1nnc(S(N)(=O)=O)s1
- Properties:
- ChEMBL ID: CHEMBL20
- Preferred name: ACETAZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 222.25
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.04
- LogP: -0.86
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 509.6; units nM; pChEMBL 6.29

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)ccc1S(N)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL2336906
- Molecule type: Small molecule
- Molecular weight: 469.55
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 158.13
- LogP: 2.64
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 7.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Non-covalent inhibition of PDI (unknown origin) by insulin aggregation assay
- Assay organism: Homo sapiens
- Target name: Protein disulfide-isomerase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1cccc(/C=C/C(=O)c2ccc(O)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4545330
- Molecule type: Unknown
- Molecular weight: 249.27
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 61.09
- LogP: 3.16
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 930; units nM; pChEMBL 6.03

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL1536119
- Molecule type: Small molecule
- Molecular weight: 417.93
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59
- LogP: 4.66
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity of compound towards human Corticotropin releasing factor receptor 1
- Target name: Corticotropin-releasing factor receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(C(=O)CCc2ccncc2)c2ccccc2Br)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL83914
- Molecule type: Small molecule
- Molecular weight: 443.77
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.99
- LogP: 6.16
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1035; units nM; pChEMBL 5.99

## Query Molecule B
- Canonical SMILES: Cc1ccc(NC(C(=O)CCc2ccncc2)c2ccccc2Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL78884
- Molecule type: Small molecule
- Molecular weight: 399.32
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.99
- LogP: 6.05
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 5.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity in 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: 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 = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7570; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: Cl.O=C(OCCCCCCN1CCCCC1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
- Properties:
- ChEMBL ID: CHEMBL4087073
- Molecule type: Small molecule
- Molecular weight: 487.98
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 104.14
- LogP: 4.5
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to MEK2 (unknown origin) incubated for 1 hr by qPCR based KINOMEscan assay
- Assay organism: Homo sapiens
- Target name: Dual specificity mitogen-activated protein kinase kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)CCC(N2C(=O)c3ccc(NCCOCCOCCOCCOCCOCCNCCCONC(=O)c4ccc(F)c(F)c4Nc4ccc(I)cc4F)cc3C2=O)C1=O
- Properties:
- ChEMBL ID: CHEMBL4779023
- Molecule type: Unknown
- Molecular weight: 998.79
- Heavy atoms: 63
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 195.33
- LogP: 4.03
- Rotatable bonds: 28
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 3800; units nM; pChEMBL 5.42

## Query Molecule B
- Canonical SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCN(C)CCCONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4741845
- Molecule type: Unknown
- Molecular weight: 1090.1
- Heavy atoms: 69
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 165.23
- LogP: 9.75
- Rotatable bonds: 25
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant PTP1B catalytic domain
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC)c([C@@H]2O[C@H](Cn3cc(COC(=O)c4cccc(C(=O)OCc5cn(C[C@H]6O[C@@H](c7cc(OC)ccc7OC)[C@H](OC(=O)c7ccccc7)[C@@H](OC(=O)c7ccccc7)[C@H]6OC(=O)c6ccccc6)nn5)c4)nn3)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL508150
- Molecule type: Small molecule
- Molecular weight: 1517.52
- Heavy atoms: 112
- Hydrogen bond acceptors: 26
- TPSA: 327.2
- LogP: 11.25
- Rotatable bonds: 28
- Ring count: 13
- Aromatic rings: 11
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 880; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: O=C1C=CC(=O)C([C@@H]2O[C@H](Cn3cc(COC(=O)c4cccc(C(=O)OCc5cn(C[C@H]6O[C@@H](C7=CC(=O)C=CC7=O)[C@H](OC(=O)c7ccccc7)[C@@H](OC(=O)c7ccccc7)[C@H]6OC(=O)c6ccccc6)nn5)c4)nn3)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)=C1
- Properties:
- ChEMBL ID: CHEMBL510405
- Molecule type: Small molecule
- Molecular weight: 1457.38
- Heavy atoms: 108
- Hydrogen bond acceptors: 26
- TPSA: 358.56
- LogP: 7.74
- Rotatable bonds: 24
- Ring count: 13
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SW403 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SW403
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCCCCCCCNC(=O)n1ccc(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL2333061
- Molecule type: Small molecule
- Molecular weight: 267.33
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.96
- LogP: 1.45
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: CCCCCCNC(=O)n1cc(-c2ccccc2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL2333040
- Molecule type: Small molecule
- Molecular weight: 315.37
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.96
- LogP: 2.34
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-NMS from wild-type human muscarinic M2 receptor expressed in Flp-In-CHO cells by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Muscarinic acetylcholine receptor M2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2.[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL3323281
- Molecule type: Small molecule
- Molecular weight: 843.74
- Heavy atoms: 52
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.91
- LogP: 0.57
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.82; units nM; pChEMBL 8.55

## Query Molecule B
- Canonical SMILES: C[N+](C)(CCCCCC[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL3323283
- Molecule type: Small molecule
- Molecular weight: 779.61
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 96.44
- LogP: -2.24
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 8.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Functional Assay: The assay was performed as described above, using HEK293 cells transfected with rat TRPV1 (rTRPV1/HEK293). These cells had a geneticin selection marker and were grown in Dulbecco's Modified Eagle Medium (DMEM, Gibco BRL) supplemented with 10% fetal bovine serum, penicillin/streptomycin (50 units/mL), and 500 μg/mL geneticin in 5% CO2 at 37° C. Results for the compounds tested in this assay are also presented in Table 1. IC50 values shown are the average (mean) of the results obtained. Where activity is shown as greater than (>) a particular value, the value is the solubility limit of the compound in the assay medium.
- Assay organism: Rattus norvegicus
- Target name: Transient receptor potential cation channel subfamily V member 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)c1nc2c(c(Nc3ccc(-c4cnco4)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
- Properties:
- ChEMBL ID: CHEMBL3948000
- Molecule type: Small molecule
- Molecular weight: 494.52
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 79.97
- LogP: 6.02
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2090; units nM; pChEMBL 5.68; comment 661327

## Query Molecule B
- Canonical SMILES: Cc1cc(C(F)(F)F)ccc1Nc1nc(N2CCCC2C(C)C)nc2c1CCN(c1ncccc1C(F)(F)F)CC2
- Properties:
- ChEMBL ID: CHEMBL3894440
- Molecule type: Small molecule
- Molecular weight: 578.61
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 57.18
- LogP: 7.19
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Cyclin-dependent kinase 1/cyclin B
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)c1cnc2oc3ccc(O)cc3c2c1C
- Properties:
- ChEMBL ID: CHEMBL335518
- Molecule type: Small molecule
- Molecular weight: 241.25
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.33
- LogP: 3.2
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.66

## 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: CCOC(=O)c1cnc2oc3ccc(O)cc3c2c1C
- Properties:
- ChEMBL ID: CHEMBL335027
- Molecule type: Small molecule
- Molecular weight: 271.27
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.56
- LogP: 3.17
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: ThermoFluor Assay: 1,8-ANS (Invitrogen) was used as a fluorescent dye. Protein and compound solutions are dispensed into black 384-well polypropylene PCR microplates (Abgene) and overlayed with silicone oil (1 μL, Fluka, type DC 200) to prevent evaporation.Bar-coded assay plates are robotically loaded onto a thermostatically controlled PCR-type thermal block and then heated at a typical ramp-rate of 1° C./min for all experiments. Fluorescence was measured by continuous illumination with UV light (Hamamatsu LC6) supplied via fiber optic and filtered through a band-pass filter (380-400 nm; >6 OD cutoff). Fluorescence emission of the entire 384-well plate was detected by measuring light intensity using a CCD camera (Sensys, Roper Scientific) filtered to detect 500±25 nm, resulting in simultaneous and independent readings of all 384 wells. Images were collected at each temperature, and the sum of the pixel intensity in a given area of the assay plate was recorded versus temperature. Reference wells contained RORγt without compounds, and the assay conditions were as follows: 0.07 mg/mL RORγt 60 μM 1,8-ANS 100 mM Hepes, pH 7 10 mM NaCl 2.5 mM GSH 0% Tween-20
- Target name: Nuclear receptor ROR-gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(C)(C)Nc1cc(C(F)F)c(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC[C@@H]2C)cn1
- Properties:
- ChEMBL ID: CHEMBL5821360
- Molecular weight: 523.65
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 107.45
- LogP: 4.87
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1.2; units nM; pChEMBL 8.92; comment 1022673

## Query Molecule B
- Canonical SMILES: C[C@H]1CC(F)(F)CN1C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1cnc(NC2CCCCC2)cc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5898623
- Molecular weight: 589.63
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 107.45
- LogP: 5.34
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 8.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro opioid inhibitory activity against in guinea pig ileum
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: Opioid receptors; mu/kappa/delta
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
- Properties:
- ChEMBL ID: CHEMBL171028
- Molecule type: Protein
- Molecular weight: 515.64
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 176.64
- LogP: -0.17
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 97.6; units nM; pChEMBL 7.01

## Query Molecule B
- Canonical SMILES: C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL278789
- Preferred name: DERMORPHIN
- Molecule type: Protein
- Molecular weight: 802.89
- Heavy atoms: 58
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 11
- TPSA: 295.61
- LogP: -2
- Rotatable bonds: 19
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 8.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-inflammatory activity in BALB/c mouse model of LPS-induced ALI assessed as reduction in lung wet-to-dry ratios at 10 mg/kg dosed via intranasal insuffIation pre-treated 2 hrs before LPS stimulation for 16 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)c1cccc(Cl)c1Cl)C(C)(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](Cc2ccccc2)NC1=O)C(N)=O)[C@@H](C)O)[C@@H](C)CC)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL4783419
- Molecule type: Unknown
- Molecular weight: 2562.89
- Heavy atoms: 180
- Hydrogen bond donors: 36
- Hydrogen bond acceptors: 30
- TPSA: 974.28
- LogP: -3.91
- Rotatable bonds: 70
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.01

## 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: CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)COCCOCCNC(=O)CC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](Cc2ccccc2)NC1=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4777340
- Molecule type: Unknown
- Molecular weight: 2720.11
- Heavy atoms: 194
- Hydrogen bond donors: 38
- Hydrogen bond acceptors: 35
- TPSA: 1110.06
- LogP: -10.28
- Rotatable bonds: 74
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0