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: Antiproliferative activity against human K562 cells after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(NCCCNCCCCCCCNCCCNC(=N)NC(=N)NCCC(c1ccccc1)c1ccccc1)NC(=N)NCCC(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL378900
- Molecule type: Small molecule
- Molecular weight: 801.14
- Heavy atoms: 59
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 6
- TPSA: 191.64
- LogP: 6.62
- Rotatable bonds: 26
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4300; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@H]1CCCCNC(=O)CC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4205208
- Molecule type: Unknown
- Molecular weight: 2254.7
- Heavy atoms: 157
- Hydrogen bond donors: 39
- Hydrogen bond acceptors: 34
- TPSA: 1047.75
- LogP: -14.68
- Rotatable bonds: 66
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HEK293 cells after 48 hrs by by alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL55
- Preferred name: PENTAMIDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 340.43
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 118.2
- LogP: 2.88
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 71000; units nM; pChEMBL 4.15

## Query Molecule B
- Canonical SMILES: COc1c(Br)cc(Br)c(CCNCCCN(C)C)c1Br
- Properties:
- ChEMBL ID: CHEMBL1915492
- Preferred name: CONVOLUTAMINE I
- Molecule type: Small molecule
- Molecular weight: 473.05
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 24.5
- LogP: 4.07
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human kidney renin
- Assay organism: Homo sapiens
- Target name: Renin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3144412
- Molecule type: Small molecule
- Molecular weight: 853.03
- Heavy atoms: 62
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 9
- TPSA: 246.73
- LogP: 2.8
- Rotatable bonds: 22
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 49; units nM; pChEMBL 7.31

## Query Molecule B
- Canonical SMILES: CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3144417
- Molecule type: Small molecule
- Molecular weight: 831.03
- Heavy atoms: 60
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 9
- TPSA: 246.73
- LogP: 2.74
- Rotatable bonds: 23
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 9.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse 11betaHSD1 expressed in CHO cells in presence of 10 % (v/v) human serum
- Assay organism: Mus musculus
- Assay cell type: CHO
- Target name: 11-beta-hydroxysteroid dehydrogenase 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL549954
- Molecule type: Small molecule
- Molecular weight: 485.55
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.86
- LogP: 4.73
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 661; units nM; pChEMBL 6.18

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL564576
- Molecule type: Small molecule
- Molecular weight: 481.31
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.62
- LogP: 4.51
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in CF1 albino mouse at 50 mg/kg, ip after 4 hrs by rotarod test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1CCN(CCCCCCOc2cccc(Cl)c2)CC1.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3746159
- Molecule type: Small molecule
- Molecular weight: 399.92
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.07
- LogP: 4.17
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.5

## 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: CC1CCN(CCCCCCOc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3746056
- Molecule type: Small molecule
- Molecular weight: 399.92
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.07
- LogP: 4.17
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human T24 cells assessed as cell growth inhibition measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: T-24
- Target name: T-24
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(c1)-c1cccc3ccnc(c13)C2=O
- Properties:
- ChEMBL ID: CHEMBL5170403
- Molecular weight: 245.28
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.96
- LogP: 3.75
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.47

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8600; units nM; pChEMBL 5.07

## Query Molecule B
- Canonical SMILES: O=C1c2ccc(F)cc2-c2cccc3ccnc1c23
- Properties:
- ChEMBL ID: CHEMBL5186529
- Molecular weight: 249.24
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.96
- LogP: 3.59
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human CHL-1 cells harboring wild type BRAF after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: CHL-1
- Target name: CHL-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
- Properties:
- ChEMBL ID: CHEMBL1229517
- Preferred name: VEMURAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 489.93
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 91.92
- LogP: 5.54
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.33

## 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 IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: CN(C)CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
- Properties:
- ChEMBL ID: CHEMBL43482
- Preferred name: MITONAFIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 313.31
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 83.76
- LogP: 1.91
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against erythrocytic stage chloroquine resistant Plasmodium falciparum dD2 assessed as parasitic growth inhibition measured after 3 days by HRP2-ELISA assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: C=CC(C)(C)c1ccc2[nH]c3c(c2c1)C[C@@H]1CC[C@H]2C4=CC(=O)[C@@H](C(C)(C)O)O[C@H]4CC[C@]2(C)[C@@]31C
- Properties:
- ChEMBL ID: CHEMBL5436832
- Molecular weight: 487.68
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 62.32
- LogP: 6.31
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 96000; units nM; pChEMBL 4.02

## Query Molecule B
- Canonical SMILES: C=CC(C)(C)c1cccc2[nH]c3c(c12)C[C@@H]1CC[C@H]2C4=CC(=O)[C@@H](C(C)(C)O)O[C@H]4CC[C@]2(C)[C@@]31C
- Properties:
- ChEMBL ID: CHEMBL5405421
- Molecular weight: 487.68
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 62.32
- LogP: 6.31
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human PPAR-alpha LBD assessed as recruitment of fluorescein-labeled coactivator peptide by surface plasmon resonance method
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL21241
- Preferred name: GW7647
- Molecule type: Small molecule
- Molecular weight: 502.77
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 69.64
- LogP: 7.28
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 32.4; units nM; pChEMBL 7.49

## Query Molecule B
- Canonical SMILES: C=C1CC/C=C/CC[C@@H]2[C@@H]1CC2(C)C
- Properties:
- ChEMBL ID: CHEMBL3360190
- Molecule type: Small molecule
- Molecular weight: 190.33
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 0
- LogP: 4.34
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Immunosuppressive activity in influenza virus A/PR/8/34-H1N1 infected mouse splenocytes assessed as reduction of IFN-gamma level at 0.5 mg/ml after 48 hrs by ELISA
- Assay organism: Mus musculus
- Assay cell type: Splenocyte
- Target name: Splenocyte
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)-c1cc3cc(C(F)(F)F)ccc3n1CC2
- Properties:
- ChEMBL ID: CHEMBL583586
- Molecule type: Small molecule
- Molecular weight: 347.34
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.39
- LogP: 4.9
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.66

## 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(cc1OC)-c1cc3ccc(C(F)(F)F)cc3n1CC2
- Properties:
- ChEMBL ID: CHEMBL576772
- Molecule type: Small molecule
- Molecular weight: 347.34
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.39
- LogP: 4.9
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was tested for the inhibition towards IMP(Inosine 5'-monophosphate) substrate of Inosine-5'-monophosphate dehydrogenase 2
- Target name: Inosine-5'-monophosphate dehydrogenase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1csc([C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)n1
- Properties:
- ChEMBL ID: CHEMBL2364562
- Molecule type: Small molecule
- Molecular weight: 669.46
- Heavy atoms: 43
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 18
- TPSA: 327.27
- LogP: -2.3
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 430; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: NC(=O)c1coc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
- Properties:
- ChEMBL ID: CHEMBL3143998
- Molecule type: Small molecule
- Molecular weight: 652.4
- Heavy atoms: 43
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 17
- TPSA: 327.52
- LogP: -2.17
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc2c(nc(NCCCCNC(=S)Nc3ccc(C4c5ccc(O)cc5OC5=CC(=O)C=CC54)c(C(=O)O)c3)n3nc(-c4ccco4)nc23)n1
- Properties:
- ChEMBL ID: CHEMBL2413251
- Molecule type: Small molecule
- Molecular weight: 717.77
- Heavy atoms: 52
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 193.96
- LogP: 5.02
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 467.74; units nM; pChEMBL 6.33

## Query Molecule B
- Canonical SMILES: Cn1cc2c(nc(NNC(=S)Nc3ccc(C4c5ccc(O)cc5OC5=CC(=O)C=CC54)c(C(=O)O)c3)n3nc(-c4ccco4)nc23)n1
- Properties:
- ChEMBL ID: CHEMBL2413249
- Molecule type: Small molecule
- Molecular weight: 661.66
- Heavy atoms: 48
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 193.96
- LogP: 4.15
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 6.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of cisplatin-induced ERK phosphorylation in pig LLC-PK1 cells at 125 uM preincubated for 2 hrs followed by cisplatin challenge for 24 hrs by western blot analysis
- Assay organism: Sus scrofa
- Assay cell type: LLC-PK1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL289191
- Preferred name: LUPEOL
- Molecule type: Small molecule
- Molecular weight: 426.73
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 8.02
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.42

## 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: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL269277
- Preferred name: BETULINIC ACID
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 456.71
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 7.09
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation constant calculated from kinetic parameters at pH 7 by surface plasmon resonance assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL2010994
- Molecule type: Small molecule
- Molecular weight: 381.48
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 122.98
- LogP: 1.69
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 230; units nM; pChEMBL 6.64

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL2443188
- Molecule type: Small molecule
- Molecular weight: 343.82
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.01
- LogP: 1.75
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The binding affinity was measured on 5-hydroxytryptamine 2 receptor using [3H]- spiperone as radioligand.
- Target name: Serotonin 2 (5-HT2) receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1nccn1C[C@H]1CCc2c(c3cccc4c3n2CCC4)C1=O
- Properties:
- ChEMBL ID: CHEMBL2103778
- Preferred name: CILANSETRON
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 319.41
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 39.82
- LogP: 3.54
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7800; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
- Properties:
- ChEMBL ID: CHEMBL46
- Preferred name: ONDANSETRON
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 293.37
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 39.82
- LogP: 3.13
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5