jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Target name: Vascular endothelial growth factor receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CCc2cc(Nc3cc(OC4CCOCC4)c([N+](=O)[O-])cc3Cl)ccc2N1
- Properties:
- ChEMBL ID: CHEMBL4075278
- Molecule type: Small molecule
- Molecular weight: 417.85
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.73
- LogP: 4.43
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- 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 100; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1nc(N2CC[C@@H](O)C2)ncc1-c1cc(C(F)(F)F)cc2[nH]ncc12
- Properties:
- ChEMBL ID: CHEMBL3799512
- Preferred name: TP-004
- Molecule type: Small molecule
- Molecular weight: 363.34
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.93
- LogP: 2.92
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT15 cells
- Assay organism: Homo sapiens
- Assay cell type: HCT-15
- Target name: HCT-15
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@@H](CNCC(=O)OCCCC)OC)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C
- Properties:
- ChEMBL ID: CHEMBL1683603
- Molecule type: Small molecule
- Molecular weight: 858.08
- Heavy atoms: 61
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 14
- TPSA: 147.7
- LogP: 5.07
- Rotatable bonds: 11
- Ring count: 10
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.37; units nM; pChEMBL 9.43

## Query Molecule B
- Canonical SMILES: C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@@H](CN4C[C@H]4C)OC)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C
- Properties:
- ChEMBL ID: CHEMBL1683599
- Molecule type: Small molecule
- Molecular weight: 784
- Heavy atoms: 56
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 112.38
- LogP: 4.84
- Rotatable bonds: 6
- Ring count: 11
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 9.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant PDGFRalpha using Poly (Glu,Tyr) as substrate after 60 mins by ELISA
- Assay organism: Homo sapiens
- Target name: Platelet-derived growth factor receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc4c(C(=O)Nc5cccc(F)c5)cccc4c3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL3740487
- Molecule type: Small molecule
- Molecular weight: 542.59
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.28
- LogP: 6.1
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.24

## 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 19.6; units nM; pChEMBL 7.71

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc4c(C(=O)Nc5cccnc5)cccc4c3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL3739732
- Molecule type: Small molecule
- Molecular weight: 525.59
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 123.17
- LogP: 5.36
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against CHO cells assessed as inhibition of cell viability by MTT assay
- Assay organism: Cricetulus griseus
- Assay cell type: CHO
- Target name: CHO
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21
- Properties:
- ChEMBL ID: CHEMBL50588
- Preferred name: EMETINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 480.65
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 52.19
- LogP: 4.94
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: CCN(CC)Cc1ccc(Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1O
- Properties:
- ChEMBL ID: CHEMBL4846549
- Molecule type: Unknown
- Molecular weight: 418.52
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 53.32
- LogP: 5.51
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at PPARgamma receptor expressed in HEK293 cells co-transfected with GAL4 at 1 uM by transactivation assay
- Assay cell type: HEK293
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCOc1ccc(-c2ccccc2C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
- Properties:
- ChEMBL ID: CHEMBL1079402
- Molecule type: Small molecule
- Molecular weight: 489.47
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.63
- LogP: 6.32
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.27

## 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: CCCCOc1ccc(-c2ccc(C(=O)O)cn2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
- Properties:
- ChEMBL ID: CHEMBL1079765
- Molecule type: Small molecule
- Molecular weight: 490.45
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.52
- LogP: 5.71
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells incubated for 48 hrs by resazurin dye based fluorescence micro plate reader analysis
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(OC)nc(N4CCOCC4)n3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5639918
- Molecular weight: 506.57
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 142.63
- LogP: 1.98
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4200; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1
- Properties:
- ChEMBL ID: CHEMBL235191
- Preferred name: TACEDINALINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 269.3
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 84.22
- LogP: 2.48
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GIM1 (unknown origin) incubated for 15 mins by absorbance based microplate reader analysis
- Assay organism: Bacteria
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2n1
- Properties:
- ChEMBL ID: CHEMBL5434080
- Molecular weight: 441.34
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 139.5
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1500; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)Nc1cccc2ccc(C(=O)O)nc12
- Properties:
- ChEMBL ID: CHEMBL5439532
- Molecular weight: 266.28
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 96.36
- LogP: 1.3
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 4.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced chemotaxis
- Assay organism: Homo sapiens
- Target name: C-C chemokine receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL499467
- Molecule type: Small molecule
- Molecular weight: 626.72
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 124.68
- LogP: 4.54
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16.5; units nM; pChEMBL 7.78

## Query Molecule B
- Canonical SMILES: CSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](NCc3ccccc3)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL451340
- Molecule type: Small molecule
- Molecular weight: 633.76
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.37
- LogP: 5.07
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 7.9
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Serine/threonine-protein kinase/endoribonuclease IRE2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 2695.83; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human KKU-M156 cells at 75 uM
- Assay organism: Homo sapiens
- Assay cell type: KKU-M156
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H]1CC[C@@]2(C)O[C@H]2CC(C)(C)/C=C/C(=O)[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL1242327
- Molecule type: Small molecule
- Molecular weight: 293.41
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.7
- LogP: 2.62
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.76

## 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@H]1C(=O)/C=C/C(C)(C)C[C@@H]2O[C@]2(C)CC[C@H]1N
- Properties:
- ChEMBL ID: CHEMBL1240931
- Molecule type: Small molecule
- Molecular weight: 251.37
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.62
- LogP: 2.44
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human ST486 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: ST486
- Target name: ST486
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12
- Properties:
- ChEMBL ID: CHEMBL379300
- Preferred name: A-443654
- Molecule type: Small molecule
- Molecular weight: 397.48
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.61
- LogP: 4.36
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 203.93; units nM; pChEMBL 6.69

## Query Molecule B
- Canonical SMILES: COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
- Properties:
- ChEMBL ID: CHEMBL1673039
- Molecule type: Small molecule
- Molecular weight: 459.55
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 77.07
- LogP: 3.34
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ROCK1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Rho-associated protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1
- Properties:
- ChEMBL ID: CHEMBL3218011
- Molecule type: Small molecule
- Molecular weight: 326.38
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 87.14
- LogP: 3.23
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14.5; units nM; pChEMBL 7.84

## Query Molecule B
- Canonical SMILES: COc1cccc(CNC(=O)c2ccc(-c3cn[nH]c3)c(OC)c2)c1
- Properties:
- ChEMBL ID: CHEMBL3951271
- Molecule type: Small molecule
- Molecular weight: 337.38
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.24
- LogP: 3.02
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to Mycobacterium tuberculosis CYP125A1 assessed as type 1 binding mode at 0.05 to 0.2 uM by UV-visible spectrophotometry
- Assay organism: Mycobacterium tuberculosis
- Target name: Steroid C26-monooxygenase
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
- Properties:
- ChEMBL ID: CHEMBL225111
- Preferred name: LANOSTEROL
- Molecule type: Small molecule
- Molecular weight: 426.73
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 8.48
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.45

## 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: CC(Cl)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL2048322
- Molecule type: Small molecule
- Molecular weight: 407.08
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 7.36
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-prazosin from alpha1-adrenergic receptor in rat cerebral cortex by liquid scintillation counting
- Assay organism: Rattus norvegicus
- Assay tissue: Cerebral cortex
- Target name: Adrenergic receptor alpha-1
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(CCCOc2cccc3c(=O)c4ccccc4oc23)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL2311754
- Molecule type: Small molecule
- Molecular weight: 480.99
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 55.15
- LogP: 4.97
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: Cl.Cl.Cl.O=c1c2ccc(Cl)cc2oc2c(OCC(O)CN3CCN(C/C=C/c4ccccc4)CC3)cccc12
- Properties:
- ChEMBL ID: CHEMBL3216576
- Molecule type: Small molecule
- Molecular weight: 614.4
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 66.15
- LogP: 5.94
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of esterase activity of human plasmin assessed as assessed as decrease in p-nitrophenol production using N-Z-L-Tyr-ONp as substrate by spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Plasminogen
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1cccc(C(=N)Nc2cccc3ccccc23)c1
- Properties:
- ChEMBL ID: CHEMBL3247195
- Molecule type: Small molecule
- Molecular weight: 288.35
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 2
- TPSA: 85.75
- LogP: 3.56
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 15848.93; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: Cl.N=C(N)c1cccc(N)c1
- Properties:
- ChEMBL ID: CHEMBL3247186
- Molecule type: Small molecule
- Molecular weight: 171.63
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 75.89
- LogP: 0.97
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 4