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: Competitive inhibition of CYP2A13 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2A13
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC[C@H]1c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL3
- Preferred name: NICOTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 162.24
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 16.13
- LogP: 1.85
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 72000; units nM; pChEMBL 4.14

## Query Molecule B
- Canonical SMILES: NCCc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL6640
- Preferred name: TRYPTAMINE
- Molecule type: Small molecule
- Molecular weight: 160.22
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 41.81
- LogP: 1.67
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against mouse NIH/3T3 cells after 24 hrs by cell titer 96 aqueous one solution based assay
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: NIH3T3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cccc(-n2cc(COc3ccccc3)ccc2=O)c1
- Properties:
- ChEMBL ID: CHEMBL4094332
- Molecule type: Small molecule
- Molecular weight: 291.35
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 31.23
- LogP: 3.72
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.73

## 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 IC50; relation =; value 16000; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: O=c1ccc(COc2ccccc2)cn1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4073725
- Molecule type: Small molecule
- Molecular weight: 311.77
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 31.23
- LogP: 4.07
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PC-3 cells incubated for 72 hrs and measured by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN4CCCC4)n[nH]c3c2)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL5208148
- Molecular weight: 569.09
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 145
- LogP: 4.71
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1230; units nM; pChEMBL 5.91

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

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity against mouse J774.A1 cells assessed as inhibition of LPS-induced IL-6 release preincubated with compound for 30 mins followed by LPS-induction and measured after 24 hrs by ELISA analysis
- Assay organism: Mus musculus
- Assay cell type: J774.A1
- Target name: J774.A1
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1cccc(CN2CCN(c3ccc(S(=O)(=O)NCc4ccccn4)cc3[N+](=O)[O-])CC2)c1
- Properties:
- ChEMBL ID: CHEMBL5632747
- Molecular weight: 512.55
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 151.82
- LogP: 2.7
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1380; units nM; pChEMBL 5.86

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1ccc(CN2CCN(c3ccc(S(=O)(=O)NCc4ccccn4)cc3[N+](=O)[O-])CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5631963
- Molecular weight: 512.55
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 151.82
- LogP: 2.7
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 5.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human MCF7 cells assessed as down regulation of Bcl2 expression at 4 uM after 24 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OCCCn1cc(COc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)nn1
- Properties:
- ChEMBL ID: CHEMBL1823740
- Molecule type: Small molecule
- Molecular weight: 637.69
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 137.6
- LogP: 5.27
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.12

## 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: COc1cc(/C=C/C(=O)c2ccccc2O)ccc1OCCCCn1cc(COc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)nn1
- Properties:
- ChEMBL ID: CHEMBL1823738
- Molecule type: Small molecule
- Molecular weight: 651.72
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 137.6
- LogP: 5.66
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Beta-lactamase
- Target type: SINGLE PROTEIN
- Target organism: Aeromonas hydrophila

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccnc(C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL316034
- Molecule type: Small molecule
- Molecular weight: 167.12
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 87.49
- LogP: 0.48
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 17000; units nM; pChEMBL 4.77
- type Ki; relation =; value 35000; units nM; pChEMBL 4.46
- type Ki; relation =; value 4500; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL72628
- Preferred name: 2-PICOLINIC ACID
- Molecule type: Small molecule
- Molecular weight: 123.11
- Heavy atoms: 9
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.19
- LogP: 0.78
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of A2780 / DDP-S human ovarian carcinoma cell proliferation
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL428690
- Preferred name: ALVOCIDIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 401.85
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 94.14
- LogP: 3.3
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 56; units nM; pChEMBL 7.25

## Query Molecule B
- Canonical SMILES: CCc1cnc(CSc2cnc(NC(C)=O)s2)o1
- Properties:
- ChEMBL ID: CHEMBL125401
- Molecule type: Small molecule
- Molecular weight: 283.38
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 68.02
- LogP: 2.94
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: TDI
- Label type: binary
- Binary semantics: activity
- Assay description: The compound was tested for time dependent inhibition against carboxyl protease (pepsin); No inhibition
- Target name: Pepsin A
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL166522
- Molecule type: Small molecule
- Molecular weight: 500.68
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 145.86
- LogP: 2.09
- Rotatable bonds: 15
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.23

## 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 TDI; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL167093
- Molecule type: Small molecule
- Molecular weight: 514.71
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 145.86
- LogP: 2.48
- Rotatable bonds: 14
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against Plasmodium falciparum K1CB1 harboring DHFR NRNI haplotype C59R/S108N double mutant infected in human erythrocytes by microdilution radioisotope method
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCc1nc(N)nc(N)c1OCCCOc1ccc(-c2c(N)nc(N)nc2CC)cc1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL4454693
- Molecule type: Unknown
- Molecular weight: 497.43
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 174.1
- LogP: 3.08
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1840; units nM; pChEMBL 5.74

## Query Molecule B
- Canonical SMILES: CCc1nc(N)nc(N)c1OCCCOc1cccc(-c2c(N)nc(N)nc2CC)c1
- Properties:
- ChEMBL ID: CHEMBL4442735
- Molecule type: Unknown
- Molecular weight: 424.51
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 174.1
- LogP: 2.24
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to N-terminal 6his/SUMO-tagged lactoferrin (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 2 to 7 hrs by fluorescence based SDS-PAGE analysis
- Assay organism: Homo sapiens
- Target name: Lactotransferrin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCOc1ccc(-c2c(C)c2=[N+](CC)CC)cc1.F[B-](F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5411524
- Molecular weight: 341.16
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 12.24
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.35

## 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: C#CCOc1ccc(-c2c(C)c2=S)cc1
- Properties:
- ChEMBL ID: CHEMBL5408067
- Molecular weight: 214.29
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 9.23
- LogP: 3.28
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Wickerhamomyces anomalus DSM 6766 assessed as growth inhibition after 24 to 48 hrs
- Assay organism: Wickerhamomyces anomalus
- Target name: Wickerhamomyces anomalus
- Target type: ORGANISM
- Target organism: Wickerhamomyces anomalus

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@H](Oc2cccc3nc4c(O)cccc4nc23)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3109318
- Molecule type: Small molecule
- Molecular weight: 344.32
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 125.16
- LogP: 0.31
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.5

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: COC1=CC(=O)O[C@H](c2coc(/C(=C/c3ccc(Cl)[nH]3)CO)n2)[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL3109317
- Molecule type: Small molecule
- Molecular weight: 364.79
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.58
- LogP: 2.95
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against erythrocytic stage of chloroquine-sensitive Plasmodium falciparum 3D7 assessed as inhibition of parasite growth incubated for 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: C1CCC2(CC1)OOC1(CCCCC1)OO2
- Properties:
- ChEMBL ID: CHEMBL22590
- Molecule type: Small molecule
- Molecular weight: 228.29
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.92
- LogP: 3.22
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21.87; units nM; pChEMBL 7.66

## Query Molecule B
- Canonical SMILES: CCCC1(C)OOC2(CCN(S(=O)(=O)CCC)CC2)OO1
- Properties:
- ChEMBL ID: CHEMBL5277060
- Molecular weight: 323.41
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 74.3
- LogP: 1.94
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant transmembrane CA12 catalytic domain after 6 hrs by stopped-flow CO2 hydration method
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cn(-c3ccc4c(c3)C=CS(=O)(=O)O4)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL2326520
- Molecule type: Small molecule
- Molecular weight: 355.38
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 83.31
- LogP: 2.64
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 39; units nM; pChEMBL 7.41

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1
- Properties:
- ChEMBL ID: CHEMBL2326515
- Molecule type: Small molecule
- Molecular weight: 321.31
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 100.38
- LogP: 1.14
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells assessed as reduction in cell viability after 48 hrs by SRB 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: O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)OCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL4555304
- Molecule type: Unknown
- Molecular weight: 492.5
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 117.97
- LogP: 4.78
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1764; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL65
- Preferred name: CAMPTOTHECIN
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 348.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.42
- LogP: 2.08
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 5/CDK5 activator 1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncc(C(C)C)n2n1
- Properties:
- ChEMBL ID: CHEMBL482211
- Molecule type: Small molecule
- Molecular weight: 354.46
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 87.37
- LogP: 3.04
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 320; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
- Properties:
- ChEMBL ID: CHEMBL14762
- Preferred name: SELICICLIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 354.46
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 87.89
- LogP: 3.2
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.57