jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of purified human plasma kallikrein assessed as inhibition constant using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
- Assay organism: Homo sapiens
- Target name: Plasma kallikrein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1cccc([C@@H](NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL5189739
- Preferred name: BEROTRALSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 562.57
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 108.76
- LogP: 5.7
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.44; units nM; pChEMBL 9.36

## Query Molecule B
- Canonical SMILES: C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4297502
- Preferred name: AVORALSTAT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 513.55
- Heavy atoms: 38
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 167.49
- LogP: 3.77
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 9.59
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Tetranychus cinnabarinus
- Target type: ORGANISM
- Target organism: Tetranychus cinnabarinus

## Reference Molecule A
- Canonical SMILES: c1ccc2[nH]c(CSc3nnc(-c4ccncc4)s3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL2273065
- Molecule type: Small molecule
- Molecular weight: 325.42
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 67.35
- LogP: 3.77
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.58

## 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: Nn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL2273059
- Molecule type: Small molecule
- Molecular weight: 356.84
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.41
- LogP: 3.48
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of p53 gene expression in human A375 cells at 4 uM after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: A-375
- Target name: A-375
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OCc1ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc1)N=C[C@@H]1C[C@H](F)CN1C2=O
- Properties:
- ChEMBL ID: CHEMBL1801467
- Molecule type: Small molecule
- Molecular weight: 657.71
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 130.93
- LogP: 6.7
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.18

## 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(cc1OCc1ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc1)N=C[C@@H]1CCCN1C2=O
- Properties:
- ChEMBL ID: CHEMBL1801466
- Molecule type: Small molecule
- Molecular weight: 639.72
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 130.93
- LogP: 6.75
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in Swiss albino mouse assessed as inhibition of maximum electric shock-induced motor impairment at 300 mg/kg, ip after 0.5 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCC1(C)CC(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL696
- Preferred name: ETHOSUXIMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 141.17
- Heavy atoms: 10
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.17
- LogP: 0.45
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.54

## 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: O=[N+]([O-])c1ccc(-c2csc(Nc3n[nH]c(=S)n3-c3ccccc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1097572
- Molecule type: Small molecule
- Molecular weight: 396.46
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 101.67
- LogP: 4.71
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A549 cells assessed as reduction in cell viability measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1C[C@H]2[C@@H](C(=O)[C@H](O)[C@@]3(O)C[C@@H]4O[C@@H]4[C@H](OC(C)=O)[C@]23C)[C@@H]2[C@H](O)[C@@H]3[C@H]([C@H](C)CC(=O)[C@H]3C)[C@]21C
- Properties:
- ChEMBL ID: CHEMBL4861557
- Molecule type: Unknown
- Molecular weight: 548.63
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 159.96
- LogP: 0.81
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- 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: CC(=O)O[C@H]1C[C@H]2[C@@H](C(=O)[C@H](O)[C@@]3(O)C[C@@H]4O[C@@H]4[C@H](OC(C)=O)[C@]23C)[C@@H]2C(=O)[C@H]3[C@H](C)[C@@H](O)C[C@@H](C)[C@@H]3[C@@]12C
- Properties:
- ChEMBL ID: CHEMBL4863761
- Molecule type: Unknown
- Molecular weight: 548.63
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 159.96
- LogP: 0.81
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: susceptible
- Assay description: Susceptibility testing against Pseudomonas aeruginosa PAE_NUH07; R=Resistant
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
- Properties:
- ChEMBL ID: CHEMBL130
- Preferred name: CHLORAMPHENICOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 323.13
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.7
- LogP: 0.91
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: susceptible 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 Resistant

## Query Molecule B
- Canonical SMILES: CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O.C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL436129
- Molecule type: Small molecule
- Molecular weight: 817.86
- Heavy atoms: 56
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 278.89
- LogP: -1.76
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse L1210 cells
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc2c3c(n(CCCN)c(=O)c2cc1OC)-c1ccccc1C3=O
- Properties:
- ChEMBL ID: CHEMBL388035
- Molecule type: Small molecule
- Molecular weight: 364.4
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.55
- LogP: 2.58
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2800; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: COc1cc2c3c(n(CCCNCCCCN)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2
- Properties:
- ChEMBL ID: CHEMBL1630841
- Molecule type: Small molecule
- Molecular weight: 479.53
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 114.04
- LogP: 2.68
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human rhinovirus
- Assay organism: Human rhinovirus sp.
- Target name: Human rhinovirus sp.
- Target type: ORGANISM
- Target organism: Human rhinovirus sp.

## Reference Molecule A
- Canonical SMILES: COc1ccc(-n2c(Br)nc3c(NCCN4CCOCC4)nc(C)nc32)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3805628
- Molecule type: Small molecule
- Molecular weight: 477.36
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 86.56
- LogP: 2.65
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 25000; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: COc1ccc(-n2c(C)nc3c(NCCN4CCOCC4)nc(C#Cc4ccccc4)nc32)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3805936
- Molecule type: Small molecule
- Molecular weight: 498.59
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 86.56
- LogP: 3.29
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibiting Platelet activating factor receptor by radioreceptor binding assay using rabbit platelets and [3H]-PAF
- Assay organism: Oryctolagus cuniculus
- Target name: Platelet-activating factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CC/C(C)=C/CC[C@@]1(C)O[C@@H]1[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL151688
- Molecule type: Small molecule
- Molecular weight: 364.53
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.06
- LogP: 4.26
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 80; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: C[C@@H]1CC[C@H]2C(=O)[C@H]3O[C@]3(C)CC[C@@H]3O[C@@]3(C)CC[C@]1(C)[C@H]2CO
- Properties:
- ChEMBL ID: CHEMBL358635
- Molecule type: Small molecule
- Molecular weight: 336.47
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.36
- LogP: 3.11
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells after 96 hrs by sulforhodamine-B assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)N(CC(=O)NC(C)C)Cc5ccoc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
- Properties:
- ChEMBL ID: CHEMBL4214164
- Molecule type: Small molecule
- Molecular weight: 676.98
- Heavy atoms: 49
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.85
- LogP: 8.87
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 16700; units nM; pChEMBL 4.78

## Query Molecule B
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL168
- Preferred name: OLEANOLIC_ACID
- Molecule type: Small molecule
- Molecular weight: 456.71
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 7.23
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 4.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CCCCCCC(=O)NO)CC2
- Properties:
- ChEMBL ID: CHEMBL2385956
- Molecule type: Small molecule
- Molecular weight: 528.6
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 132.42
- LogP: 3.7
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2600; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CCCCC(=O)NO)CC2
- Properties:
- ChEMBL ID: CHEMBL2385954
- Molecule type: Small molecule
- Molecular weight: 500.55
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 132.42
- LogP: 2.92
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity assessed as DPPH radical scavenging activity
- Target name: Radical scavenging activity
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@H]1C=C2C(=CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@]2(C)CC[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@]12C
- Properties:
- ChEMBL ID: CHEMBL514655
- Preferred name: TYROMYCIC ACID C
- Molecule type: Small molecule
- Molecular weight: 512.73
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.83
- LogP: 6.86
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.3

## 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(C[C@H](C)CC/C=C(/C)C(=O)O)C1C=C2C(=CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@]1(C)CC
- Properties:
- ChEMBL ID: CHEMBL470978
- Preferred name: TYROMYCIC ACID E
- Molecule type: Small molecule
- Molecular weight: 454.7
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 7.49
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human progesterone receptor B gene expression transfected in human T47D cells at 200 nM by RT-PCR
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: T47D
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CNC(=O)[C@@H](N)CCCCN)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2ccc(N)nc2=O)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1241079
- Molecule type: Small molecule
- Molecular weight: 5381.31
- Heavy atoms: 386
- Hydrogen bond donors: 47
- Hydrogen bond acceptors: 104
- TPSA: 2366.32
- LogP: -41.81
- Rotatable bonds: 146
- Ring count: 26
- Aromatic rings: 26
- Formal charge: 0
- Fraction Csp3: 0.42
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CNC(=O)[C@@H](N)CCCCN)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2ccc(N)nc2=O)CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NC(CCCCN)C(=O)O)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1241081
- Molecule type: Small molecule
- Molecular weight: 5614.48
- Heavy atoms: 404
- Hydrogen bond donors: 52
- Hydrogen bond acceptors: 112
- TPSA: 2533.19
- LogP: -41.28
- Rotatable bonds: 146
- Ring count: 33
- Aromatic rings: 33
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membrane using [3H]mesulergine as radioligand.
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN(C)CCc1c[nH]c2ccc(Cc3nc(N)no3)cc12
- Properties:
- ChEMBL ID: CHEMBL39243
- Molecule type: Small molecule
- Molecular weight: 285.35
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.97
- LogP: 1.83
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 398.11; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: CN(C)CCc1c[nH]c2ccc(Cc3nnn(C)n3)cc12
- Properties:
- ChEMBL ID: CHEMBL298544
- Molecule type: Small molecule
- Molecular weight: 284.37
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.63
- LogP: 1.39
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.6