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 beta-hematin formation
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(C)CCCNC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)c2ncccc2c1.Cl
- Properties:
- ChEMBL ID: CHEMBL1645428
- Molecule type: Small molecule
- Molecular weight: 737.35
- Heavy atoms: 52
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 9
- TPSA: 200.43
- LogP: 5.13
- Rotatable bonds: 20
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90000; units nM; pChEMBL 4.05

## Query Molecule B
- Canonical SMILES: COc1cc(NC(C)CCCNC(=O)c2ccncc2C(=O)NCCCC(C)Nc2cc(OC)cc3ccc(C(C)(C)C)nc23)c2nc(C(C)(C)C)ccc2c1.Cl
- Properties:
- ChEMBL ID: CHEMBL1645460
- Molecule type: Small molecule
- Molecular weight: 798.47
- Heavy atoms: 57
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 139.39
- LogP: 9.23
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 4.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SPR Assay to Determine Binding Affinity to FKBP12: Biotinylated avi-FKBP12 was immobilized on a streptavidin chip (Cytiva Series S SA) using a Biacore 8K or 8 k+ (Cytiva). To achieve an immobilization level of 1000 RU, 2 μg/ml biotinylated avi-FKBP12 were injected for 100 sec at a flow rate of 10 μl/min. Rapalogs were diluted in DMSO to 100× working concentration. Each Rapalog was 100-fold diluted in 50 mM HEPES pH 7.5, 150 mM NaCl, 2 mM MgCl2, 1 mM DTT, 0.05% Tween-20 and a serial dilution prepared (9 concentrations, 3-fold dilutions, 0.08-500 nM). Rapamycin was used as reference sample (9 concentrations, 3-fold dilutions, 0.02-100 nM). The compound dilutions were then injected at 100 uL/min for 120 seconds contact time in sequence with increasing concentrations. Dissociation was monitored for 3600 seconds. 50 mM HEPES pH 7.5, 150 mM NaCl, 2 mM MgCl2, 1 mM DTT, 0.05% Tween-20, 1% DMSO was used as running buffer. The single-cycle kinetics data were fit to a 1:1 binding model to measure the association rate ka (1/Ms), the dissociation rate kd (1/s) and the affinity Kd (M).
- Assay organism: Homo sapiens
- Target name: Peptidyl-prolyl cis-trans isomerase FKBP1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1C(=O)C(C)CC\C=C/C=C\C=C(\C)C(OC2CC2)C[C@H]2CC[C@H](C)[C@](O)(O2)C(=O)C(=O)N(C)C(C)C(=O)OC([C@H](C)C[C@@H]2CC[C@@H](OCCCS(C)(=O)=O)[C@H](OC)C2)CC(=O)C(C)/C=C(/C)C1O
- Properties:
- ChEMBL ID: CHEMBL5835485
- Molecular weight: 1020.33
- Heavy atoms: 71
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 15
- TPSA: 218.57
- LogP: 6.39
- Rotatable bonds: 12
- Ring count: 4
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.65; units nM; pChEMBL 9.19; comment 1265542

## Query Molecule B
- Canonical SMILES: COCCOCCS(=O)(=O)N[C@@H]1C[C@H]2CC[C@H](C)[C@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC([C@H](C)C[C@@H]2CC[C@@H](OCCCO)[C@H](OC)C2)CC(=O)C(C)/C=C(/C)C(O)C(OC)C(=O)C(C)CC\C=C/C=C\C=C/1C
- Properties:
- ChEMBL ID: CHEMBL5986579
- Molecular weight: 1109.43
- Heavy atoms: 77
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 17
- TPSA: 260.06
- LogP: 5.28
- Rotatable bonds: 17
- Ring count: 4
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 9.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at S1P2 receptor at 25 uM
- Target name: Sphingosine 1-phosphate receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC/N=C1\S/C(=C\c2cc(C)n(-c3ccccc3F)c2C)C(=O)N1CC
- Properties:
- ChEMBL ID: CHEMBL1910662
- Molecule type: Small molecule
- Molecular weight: 371.48
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 37.6
- LogP: 4.55
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.74

## 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: COCC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(F)cc3F)c2C)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL1910803
- Molecule type: Small molecule
- Molecular weight: 405.47
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.83
- LogP: 3.92
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity at human T1R3 containing rat T1R3 extracellular loop-2 assessed as calcium response by fluo-4-AM dye based FLIPR assay
- Assay organism: Homo sapiens
- Target name: Taste receptor type 1 member 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(O)NC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL1206440
- Preferred name: CYCLAMIC ACID
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 179.24
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 66.4
- LogP: 0.71
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.61

## 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: OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL253582
- Preferred name: SUCROSE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 342.3
- Heavy atoms: 23
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 11
- TPSA: 189.53
- LogP: -5.4
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability in human liver microsomes at 100 uM measured after 1 hr by LC/MS analysis in presence of 1 mM NADPH
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Liver microsome
- Target type: TISSUE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4ccc(C(F)(F)F)n4[C@@H]3C[C@]21O
- Properties:
- ChEMBL ID: CHEMBL3298670
- Molecule type: Small molecule
- Molecular weight: 330.27
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 86.6
- LogP: 0.28
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.64

## 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: CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4ccc(Br)n4[C@@H]3C[C@]21O
- Properties:
- ChEMBL ID: CHEMBL1096256
- Preferred name: AGELASTATIN A
- Molecule type: Small molecule
- Molecular weight: 341.17
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 86.6
- LogP: 0.02
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of lysosomal membrane hyperpolarization in 3D culture of human MIAPaCa2 cells at 1 uM measured after 48 hrs by LysoTrackRed dye based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: MIA PaCa-2
- Target name: MIA PaCa-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1cc3cc(CO)oc3cc1C(=O)CC2
- Properties:
- ChEMBL ID: CHEMBL4100071
- Molecule type: Small molecule
- Molecular weight: 368.39
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 78.13
- LogP: 3.75
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.76

## 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: COc1cc2c(c(OC)c1OC)-c1cc3cc(CO)oc3cc1C(O)CC2
- Properties:
- ChEMBL ID: CHEMBL4070492
- Molecule type: Small molecule
- Molecular weight: 370.4
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 81.29
- LogP: 3.6
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.73

## 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: Inhibitory activity against human placental cytochrome P450 19A1
- Target name: Aromatase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCN1C(=O)CCC(CC)(c2ccncc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL39661
- Molecule type: Small molecule
- Molecular weight: 330.47
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 50.27
- LogP: 4.24
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 800; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: CCCCCCN1C(=O)CCC(CC)(c2ccncc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL37321
- Molecule type: Small molecule
- Molecular weight: 302.42
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 50.27
- LogP: 3.46
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.18
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Cathepsin E
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3c[nH]c4ncccc34)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL397816
- Molecule type: Small molecule
- Molecular weight: 602.68
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 107.35
- LogP: 4
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.33

## 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: CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3c[nH]c4ccncc34)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL236071
- Molecule type: Small molecule
- Molecular weight: 602.68
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 107.35
- LogP: 4
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to CGRP receptor at 5 ug/mL
- Target name: Calcitonin gene-related peptide type 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCc1c(C(CN)c2c[nH]c3cc(Br)ccc23)[nH]c2ccc(O)cc12
- Properties:
- ChEMBL ID: CHEMBL517453
- Molecule type: Small molecule
- Molecular weight: 413.32
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 103.85
- LogP: 3.71
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.34

## 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: NCCc1c(C(CN)c2c[nH]c3cc(Br)ccc23)[nH]c2cc(C(CN)c3c[nH]c4cc(Br)ccc34)c(O)cc12
- Properties:
- ChEMBL ID: CHEMBL519922
- Preferred name: GELLIUSINE A
- Molecule type: Small molecule
- Molecular weight: 650.42
- Heavy atoms: 39
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 4
- TPSA: 145.66
- LogP: 6.04
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Activated CDC42 kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2ncc(Cl)c(NC[C@H]3CCCO3)n2)ccc1N1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL5439414
- Molecular weight: 416.96
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 65.55
- LogP: 3.52
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 108.2; units nM; pChEMBL 6.97

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2ncc3cc(-c4ccccc4I)c(=O)n(C[C@H]4CCCO4)c3n2)ccc1N1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL5432622
- Molecular weight: 636.54
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75.52
- LogP: 5.05
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 8.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Induction of phospholipidosis in human HepG2 cells assessed as reduction in phospholipid accumulation incubated for 48 hrs by Hoechst 33342 staining based imaging analysis
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL2403108
- Preferred name: CERITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 558.15
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 105.24
- LogP: 6.36
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.28

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

## Query Molecule B
- Canonical SMILES: COc1cc(C2CCN(CC3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL5395301
- Molecular weight: 855.42
- Heavy atoms: 60
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 183.24
- LogP: 5.83
- Rotatable bonds: 12
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to NHR peptide HR1P in pH 7.2 phosphate buffer at 50 uM after 30 mins by CD spectroscopic method
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CSCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)C(C)C)C(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4129107
- Molecule type: Unknown
- Molecular weight: 2534.96
- Heavy atoms: 178
- Hydrogen bond donors: 33
- Hydrogen bond acceptors: 34
- TPSA: 1002.3
- LogP: -5.75
- Rotatable bonds: 73
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.02

## 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: CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@]1(C)CCC/C=C/CCC[C@@](C)(C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4129054
- Molecule type: Unknown
- Molecular weight: 2563.02
- Heavy atoms: 180
- Hydrogen bond donors: 33
- Hydrogen bond acceptors: 34
- TPSA: 1002.3
- LogP: -4.97
- Rotatable bonds: 74
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against recombinant human RAF proto-oncogene serine/threonine-protein kinase
- Target name: RAF proto-oncogene serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1cc(Cl)cc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)c1
- Properties:
- ChEMBL ID: CHEMBL70286
- Molecule type: Small molecule
- Molecular weight: 366.25
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.57
- LogP: 6.11
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## 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: Clc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)cc1
- Properties:
- ChEMBL ID: CHEMBL430419
- Molecule type: Small molecule
- Molecular weight: 331.81
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.57
- LogP: 5.46
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 7.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human LNCAP cells assessed as growth inhibition by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1cc(-c2ccccc2)ccc1Cn1cccc(O)c1=S
- Properties:
- ChEMBL ID: CHEMBL2337870
- Molecule type: Small molecule
- Molecular weight: 318.4
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.95
- LogP: 4.51
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14650; units nM; pChEMBL 4.83

## Query Molecule B
- Canonical SMILES: Cc1ccccc1-c1ccc(Cn2cccc(O)c2=S)cc1
- Properties:
- ChEMBL ID: CHEMBL2337867
- Molecule type: Small molecule
- Molecular weight: 307.42
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 25.16
- LogP: 4.95
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.11