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: Growth inhibition of human MCF7 cells measured after 24 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CC[C@H]2C(C)(COC(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
- Properties:
- ChEMBL ID: CHEMBL3969139
- Molecule type: Small molecule
- Molecular weight: 477.48
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 83.53
- LogP: 3.09
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2900; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: CCCCCC(=O)OCC1(C)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL3925426
- Molecule type: Small molecule
- Molecular weight: 382.5
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.22
- LogP: 4.11
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 4.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant Src
- Assay organism: Homo sapiens
- Target name: Proto-oncogene tyrosine-protein kinase Src
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSc1nc(NCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
- Properties:
- ChEMBL ID: CHEMBL288280
- Molecule type: Small molecule
- Molecular weight: 409.95
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 55.63
- LogP: 5.14
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3700; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: CSc1nc(Nc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
- Properties:
- ChEMBL ID: CHEMBL401238
- Molecule type: Small molecule
- Molecular weight: 395.92
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 55.63
- LogP: 5.27
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human KM12 cells assessed as inhibition of cell growth measured after 72 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: KM12
- Target name: KM12
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(F)cc1CNc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL5402022
- Molecular weight: 364.38
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 79.04
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11.4; units nM; pChEMBL 7.94

## Query Molecule B
- Canonical SMILES: C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL4297627
- Preferred name: SELITRECTINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 380.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.42
- LogP: 2.67
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 8.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against pig LLC-PK1 cells after 96 hrs by MTT assay
- Assay organism: Sus scrofa
- Assay cell type: LLC-PK1
- Target name: LLC-PK1
- Target type: CELL-LINE
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@@H](CO)OC)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL499036
- Preferred name: MYCALAMIDE B
- Molecule type: Small molecule
- Molecular weight: 517.62
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 134.17
- LogP: 0.71
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19.43; units nM; pChEMBL 7.71

## Query Molecule B
- Canonical SMILES: C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](O)CO)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL497451
- Preferred name: MYCALAMIDE A
- Molecule type: Small molecule
- Molecular weight: 503.59
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 145.17
- LogP: 0.06
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 9.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity at 5HT receptor
- Assay organism: Homo sapiens
- Target name: Serotonin (5-HT) receptor
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nn(-c2ccccc2)nc1C(=O)N[C@@H]1COc2cccc(N3CCN(C)CC3)c2C1
- Properties:
- ChEMBL ID: CHEMBL2069403
- Molecule type: Small molecule
- Molecular weight: 432.53
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 75.52
- LogP: 2.06
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.68

## 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: O=C(N[C@@H]1COc2cccc(-c3ccnc(CO)c3)c2C1)c1ccc(OCC(F)(F)F)nc1
- Properties:
- ChEMBL ID: CHEMBL2069412
- Molecule type: Small molecule
- Molecular weight: 459.42
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.57
- LogP: 3.31
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ID40
- Label type: binary
- Binary semantics: activity
- Assay description: Compound was evaluated for the antiinflammatory activity by measuring the dose (po) which inhibited Mycobacterium induced foot-pad edema in rats; N=Inactive, <30% inhibition at 10 mg/kg po
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN(C)Cc1noc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1.Cl
- Properties:
- ChEMBL ID: CHEMBL553736
- Molecule type: Small molecule
- Molecular weight: 367.92
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 62.39
- LogP: 4.52
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.86

## 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 ID40; comment Inactive

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cc(-c2nc(NC=O)no2)cc(C(C)(C)C)c1O
- Properties:
- ChEMBL ID: CHEMBL123101
- Molecule type: Small molecule
- Molecular weight: 317.39
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.25
- LogP: 3.61
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of DNA topoisomerase 1 in human KB cells using [C14]thymidine assessed as protein-linked DNA breaks formation at 2.5 uM after 30 mins by agarose gel electrophoresis analysis
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: DNA topoisomerase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N\c1ccccc1N[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3
- Properties:
- ChEMBL ID: CHEMBL2159224
- Molecule type: Small molecule
- Molecular weight: 848.86
- Heavy atoms: 63
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 189.26
- LogP: 6.37
- Rotatable bonds: 8
- Ring count: 11
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.11

## 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: CC[C@@](O)(C(=O)NC(C)C)c1cc2n(c(=O)c1CO)Cc1c-2nc2ccccc2c1/C=N\c1ccc(N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)cc1
- Properties:
- ChEMBL ID: CHEMBL2159223
- Molecule type: Small molecule
- Molecular weight: 907.98
- Heavy atoms: 67
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 212.29
- LogP: 6.33
- Rotatable bonds: 12
- Ring count: 10
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifibrotic activity in C57BL/6 mouse model of bleomycin-induced lung fibrosis assessed as reduction in hydroxyproline in lung homogenates at 60 mg/kg, po pre-treated 1 hr to 1 day before bleomycin injection and measured after 14 to 28 days by chloramine T and Erlich's solution based assay
- Assay organism: Mus musculus
- Assay tissue: Lung
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cl.NCc1cc(Oc2cccc(C(=O)N3C[C@H](O)[C@@H](F)C3)c2)nc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4442214
- Molecule type: Unknown
- Molecular weight: 435.81
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.68
- LogP: 2.93
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.72

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: Cl.Cl.NCc1cc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)nc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4543285
- Molecule type: Unknown
- Molecular weight: 472.27
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.68
- LogP: 3.35
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DLK in CD-1 mouse DRG neuron assessed as axonal protection pre-incubated for 2 hrs before NGF deprivation for 16 to 20 hrs by Campenot chamber based fluorescence assay
- Assay organism: Mus musculus
- Target name: Mitogen-activated protein kinase kinase kinase 12
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC3CC3)n2)cc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3715238
- Molecule type: Small molecule
- Molecular weight: 419.45
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.2
- LogP: 3
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 457; units nM; pChEMBL 6.34

## Query Molecule B
- Canonical SMILES: CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL3719135
- Molecule type: Small molecule
- Molecular weight: 423.44
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 78.43
- LogP: 3.05
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Staphylococcus aureus assessed as disruption of bacterial membrane at 10 uM by SYTOX green uptake assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: COc1c(OCCCCBr)cc2oc3cc(OCCCCBr)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
- Properties:
- ChEMBL ID: CHEMBL2338757
- Molecule type: Small molecule
- Molecular weight: 680.47
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 78.13
- LogP: 8.79
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.07

## 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: CCN(CC)CCCCOc1cc2oc3cc(OCCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C
- Properties:
- ChEMBL ID: CHEMBL2332001
- Molecule type: Small molecule
- Molecular weight: 664.93
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 84.61
- LogP: 8.68
- Rotatable bonds: 21
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against african green monkey Vero cells up to 10 ug/mL by neutral red method
- Assay organism: Chlorocebus sabaeus
- Assay cell type: Vero
- Target name: Vero
- Target type: CELL-LINE
- Target organism: Chlorocebus sabaeus

## Reference Molecule A
- Canonical SMILES: CCCCCc1cc(O)c2c(c1)OC(C)(C)c1cc(O)c(C)cc1-2
- Properties:
- ChEMBL ID: CHEMBL550897
- Molecule type: Small molecule
- Molecular weight: 326.44
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 5.43
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.74

## 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: C=C(C)C(O)CCC1(C)C=Cc2c(O)cc(CCCCC)cc2O1
- Properties:
- ChEMBL ID: CHEMBL558682
- Molecule type: Small molecule
- Molecular weight: 330.47
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 5.01
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Liver ACAT inhibitory activity was determined in vitro using [1-14C]oleolyl-CoA and microsomes isolated from the livers of cholesterol fed rats
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Sterol O-acyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCn1nnc(N(C(=O)Nc2c(OC)cc(OC)cc2OC)C2CCCCC2)n1
- Properties:
- ChEMBL ID: CHEMBL49682
- Molecule type: Small molecule
- Molecular weight: 544.74
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 103.63
- LogP: 6.99
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 57; units nM; pChEMBL 7.24

## Query Molecule B
- Canonical SMILES: CCCCCn1nnc(N(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL297074
- Molecule type: Small molecule
- Molecular weight: 440.5
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 103.63
- LogP: 4.26
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.35
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Target name: LIM domain kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)Nc1ccc2c(c1)[C@@]1(CC2)OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O
- Properties:
- ChEMBL ID: CHEMBL4536197
- Preferred name: A-486
- Molecule type: Unknown
- Molecular weight: 536.48
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 108.05
- LogP: 3.68
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.55

## 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 % Control; relation =; value 90; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)c1c(NS(C)(=O)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL4578164
- Preferred name: MRL-CB1-NC
- Molecule type: Unknown
- Molecular weight: 550.85
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.13
- LogP: 5.8
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human AM1 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CNCc1ccccc1CN(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL4857810
- Molecule type: Unknown
- Molecular weight: 525.65
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 103.43
- LogP: 3.8
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.44

## 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 IC50; relation =; value 1995.26; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ccccc1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4876643
- Molecule type: Unknown
- Molecular weight: 525.61
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 134.49
- LogP: 3.18
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: PROTACT activity at USP7/VHL in human REH cells assessed as protein degradation at 10 to 100 nM measured after 12 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: REH
- Target name: von Hippel-Lindau disease tumor suppressor/Ubiquitin carboxyl-terminal hydrolase 7
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCN(Cc4ccc(-c5c6ncn(CC7(O)CCN(C(=O)C[C@@H](C)c8ccccc8)CC7)c(=O)c6nn5C)cc4)CC3)no2)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5571243
- Molecular weight: 1064.33
- Heavy atoms: 77
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 208.29
- LogP: 6.67
- Rotatable bonds: 16
- Ring count: 10
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.09

## 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: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](c2cc(N3CCN(Cc4ccc(-c5c6ncn(CC7(O)CCN(C(=O)C[C@@H](C)c8ccccc8)CC7)c(=O)c6nn5C)cc4)CC3)no2)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5569070
- Molecular weight: 1064.33
- Heavy atoms: 77
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 208.29
- LogP: 6.67
- Rotatable bonds: 16
- Ring count: 10
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0