jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human membrane associated form of carbonic anhydrase-9 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1N=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S/C1=C/c1coc2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL3416237
- Molecule type: Small molecule
- Molecular weight: 505.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 143.62
- LogP: 3.47
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 24.74; units nM; pChEMBL 7.61

## Query Molecule B
- Canonical SMILES: CCOC1Oc2ccccc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3416228
- Molecule type: Small molecule
- Molecular weight: 480.55
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 119.51
- LogP: 3.83
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 7.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Cellular uptake in endoplasmic reticulum of human KB cells overexpressing folate receptor at 1 uM after 24 hrs by ER-tracker green based-confocal microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COCCOCCOCCOc1ccc(/C=C/C2=[N+]3C(=C(c4ccc(OCCOCCOCCOCc5cn(CCOCCOCCNC(=O)CC[C@H](NC(=O)c6ccc(NCc7cnc8nc(N)[nH]c(=O)c8n7)cc6)C(=O)O)nn5)cc4)c4c(C)c(I)c(/C=C/c5ccc(OCCOCCOCCOC)cc5)n4[B-]3(F)F)C(C)=C2I)cc1
- Properties:
- ChEMBL ID: CHEMBL3087157
- Molecule type: Unknown
- Molecular weight: 1860.36
- Heavy atoms: 118
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 25
- TPSA: 372.95
- LogP: 8.83
- Rotatable bonds: 55
- Ring count: 10
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.01

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: COCCOCCOCCOc1ccc(/C=C/C2=[N+]3C(=C(c4ccc(OCc5cn(CCOCCOCCNC(=O)CC[C@H](NC(=O)c6ccc(NCc7cnc8nc(N)[nH]c(=O)c8n7)cc6)C(=O)O)nn5)cc4)c4c(C)c(I)c(/C=C/c5ccc(OCCOCCOCCOC)cc5)n4[B-]3(F)F)C(C)=C2I)cc1
- Properties:
- ChEMBL ID: CHEMBL3087156
- Molecule type: Unknown
- Molecular weight: 1728.2
- Heavy atoms: 109
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 22
- TPSA: 345.26
- LogP: 8.78
- Rotatable bonds: 46
- Ring count: 10
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human 697 cells assessed as reduction in cell viability after 5 days by CellTiter-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: 697
- Target name: 697
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
- Properties:
- ChEMBL ID: CHEMBL1232461
- Preferred name: MOLIBRESIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 423.9
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.4
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1170; units nM; pChEMBL 5.93

## Query Molecule B
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL1957266
- Molecule type: Small molecule
- Molecular weight: 457
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.37
- LogP: 5.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against mouse M109 cells
- Assay organism: Mus musculus
- Assay cell type: M109
- Target name: M109
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(/C=O)CC=O
- Properties:
- ChEMBL ID: CHEMBL112830
- Molecule type: Small molecule
- Molecular weight: 302.46
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 4.89
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.41

## 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=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(/C=O)CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL459193
- Molecule type: Small molecule
- Molecular weight: 318.46
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 4.78
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antinociceptive activity in veratridine-induced C57BL/6 mouse model of nociceptive pain assessed as reduction in time spent in licking/flinching at 30 mg/kg, po administered 30 mins before veratridine stimulation and measured for 20 mins
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1
- Properties:
- ChEMBL ID: CHEMBL4637917
- Molecule type: Unknown
- Molecular weight: 530.5
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.07
- LogP: 5.41
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.27

## 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=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL4637586
- Molecule type: Unknown
- Molecular weight: 520.53
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 93.65
- LogP: 4.05
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HO-8910 cells assessed as reduction in cell viability by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: HO-8910
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=C(C)CCC[C@]1(C)OC(=O)[C@]23CC[C@@H]4C(=CCC5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]8O)[C@H]7OS(=O)(=O)[O-])[C@H](O)[C@H]6O)CC[C@@]54C)[C@]2(C)C[C@H](OC(C)=O)[C@@H]31.[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL4872537
- Molecule type: Unknown
- Molecular weight: 1326.35
- Heavy atoms: 88
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 28
- TPSA: 410.14
- LogP: -9.23
- Rotatable bonds: 19
- Ring count: 9
- Formal charge: 1
- Fraction Csp3: 0.89
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: C=C(C)CCC[C@]1(C)OC(=O)[C@]23CC[C@@H]4C(=CCC5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@@]54C)[C@]2(C)CC(=O)[C@@H]31.[Na+]
- Properties:
- ChEMBL ID: CHEMBL4848624
- Molecule type: Unknown
- Molecular weight: 1157.26
- Heavy atoms: 79
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 24
- TPSA: 354.71
- LogP: -3.08
- Rotatable bonds: 16
- Ring count: 9
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing Galpha 15 assessed as increase in intracellular calcium release incubated for 1 measured every 1.52 secs for 90 secs by FLIPR assay
- Assay organism: Homo sapiens
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CCCCC1C(=O)NCC1NCCc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4092452
- Molecule type: Small molecule
- Molecular weight: 286.42
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 41.13
- LogP: 2.82
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)NCC2c3ccccc3CCN2C)cc1
- Properties:
- ChEMBL ID: CHEMBL4097466
- Molecule type: Small molecule
- Molecular weight: 294.4
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 2.95
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 7.4
## 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 assessed as inhibition of cell proliferation incubated for 72 hrs by MTT assay
- 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: CP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)NC3CCC(O)CC3)cc2)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL5402799
- Molecular weight: 513.97
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 116.24
- LogP: 4.9
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 860; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc1C(=O)NC1CCC(O)CC1
- Properties:
- ChEMBL ID: CHEMBL5420280
- Molecular weight: 527.99
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 116.24
- LogP: 5.21
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DMS 273 Small Cell Lung cell line. (Class of assay: confirmatory)
- Assay cell type: DMS-273
- Target name: DMS-273
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NC2(CCCCC2)C(=O)N1CCN(CCCl)CCCl
- Properties:
- ChEMBL ID: CHEMBL27114
- Preferred name: SPIROMUSTINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 336.26
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.65
- LogP: 2.02
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.57

## 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 GI50; value 71614.34; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: COc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)C(OC1OC(C)C(O)C(O)C1OC)C(OC)C(C)(O)C3=O
- Properties:
- ChEMBL ID: CHEMBL29627
- Molecule type: Small molecule
- Molecular weight: 574.54
- Heavy atoms: 41
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 198.51
- LogP: 0.38
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells harbouring unstable p53 assessed as cell growth inhibition incubated for 4 days by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNCc2cccnc2)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
- Properties:
- ChEMBL ID: CHEMBL5188708
- Molecular weight: 711.64
- Heavy atoms: 49
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 112.58
- LogP: 7.6
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 9900; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNCc2ccncc2)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
- Properties:
- ChEMBL ID: CHEMBL5181559
- Molecular weight: 711.64
- Heavy atoms: 49
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 112.58
- LogP: 7.6
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 5.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Metabotropic glutamate receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3CC2)c(Cl)c1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL1921962
- Molecule type: Small molecule
- Molecular weight: 407.86
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 79.37
- LogP: 3.69
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 287; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(N2C(=O)CCC2=O)c(Cl)c1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL1705559
- Molecule type: Small molecule
- Molecular weight: 329.74
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 79.37
- LogP: 2.64
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells expressing Wnt2 after 72 hrs by MTS 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: COc1ccc(C#Cc2nc3ncccc3nc2OCCN(C)C)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL1822344
- Molecule type: Small molecule
- Molecular weight: 362.43
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 60.37
- LogP: 2.68
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 830; units nM; pChEMBL 6.08

## Query Molecule B
- Canonical SMILES: C(#Cc1nc2ncccc2nc1OCCc1ccccn1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1822335
- Molecule type: Small molecule
- Molecular weight: 352.4
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 60.79
- LogP: 3.44
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 7.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant Cdc25B (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay
- Assay organism: Homo sapiens
- Target name: M-phase inducer phosphatase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL429095
- Molecule type: Small molecule
- Molecular weight: 310.4
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 74.6
- LogP: 1.73
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 780; units nM; pChEMBL 6.11

## Query Molecule B
- Canonical SMILES: CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL15193
- Preferred name: LAPACHOL
- Molecule type: Small molecule
- Molecular weight: 242.27
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 3.23
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 4.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant CA9 catalytic domain by stopped-flow CO2 hydrase assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL51668
- Molecule type: Small molecule
- Molecular weight: 383.45
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 149.42
- LogP: -0.05
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)NO)Cc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL234737
- Molecule type: Small molecule
- Molecular weight: 420.49
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 141.83
- LogP: 0
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HT-29 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC[C@@H]2c3cc(O)ccc3C[C@]3(C)CCC[C@@H]1[C@H]23
- Properties:
- ChEMBL ID: CHEMBL4472366
- Molecule type: Unknown
- Molecular weight: 284.44
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 5.27
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.69

## 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: CC1(C)CC[C@@H]2c3cc(O)ccc3C[C@@]3(C)[C@@H]2[C@H]1CCC3(C)C
- Properties:
- ChEMBL ID: CHEMBL4456346
- Molecule type: Unknown
- Molecular weight: 312.5
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 5.91
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.82