jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors of Calcineurin. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
- Target name: Serine/threonine-protein phosphatase
- Target type: SINGLE PROTEIN
- Target organism: Candida dubliniensis (strain CD36 / CBS 7987 / NCPF 3949 / NRRLY-17841) (Yeast)

## Reference Molecule A
- Canonical SMILES: Oc1c(CN2CCc3ccccc3C2)cc(Cl)c2cccnc12
- Properties:
- ChEMBL ID: CHEMBL1541834
- Molecule type: Small molecule
- Molecular weight: 324.81
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 36.36
- LogP: 4.15
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.77

## 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 EC50; relation >; value 180000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: O=C(N/N=C/c1ccccc1O)/C(O)=C\C1=NC2(CCCC2)Cc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL2004978
- Molecule type: Small molecule
- Molecular weight: 389.46
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.28
- LogP: 3.64
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro cytotoxicity against SKOV-3 (human ovarian) tumor cell line.
- Assay organism: Homo sapiens
- Assay cell type: SK-OV-3
- Target name: SK-OV-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc3c(N(C)C)cccc3c(N3CCN(C)CC3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL140730
- Molecule type: Small molecule
- Molecular weight: 376.5
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 31.84
- LogP: 3.73
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13180; units nM; pChEMBL 4.88

## Query Molecule B
- Canonical SMILES: CN1CCN(c2nc(-c3ccccc3)cc3c(N(C)C)cccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL141075
- Molecule type: Small molecule
- Molecular weight: 346.48
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 22.61
- LogP: 3.72
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 4.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human K562/4 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: K562/4
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCNc1c2c(c(NCCNC(=N)N)c3occc13)C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL3746814
- Molecule type: Small molecule
- Molecular weight: 448.49
- Heavy atoms: 33
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 195.14
- LogP: 1
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6530; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: CNCCNc1c2c(c(NCCNC)c3oc(C)cc13)C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL1652383
- Molecule type: Small molecule
- Molecular weight: 406.49
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 95.4
- LogP: 2.78
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-osteoporosis activity against C57BL/6J mouse BMSC cells assessed as increase in matrix mineralization of osteoblasts at 20 uM incubated for 14 days by Alizarin Red S staining based analysis
- Assay organism: Mus musculus
- Assay cell type: BMSC
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C/C(=C\[C@@H](O)[C@H](C)O)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL524981
- Preferred name: NEOCYCLOCITRINOL C
- Molecule type: Small molecule
- Molecular weight: 400.56
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 77.76
- LogP: 3.71
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.63

## 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/C(=C/[C@H](O)[C@H](C)O)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL5282857
- Molecular weight: 400.56
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 77.76
- LogP: 3.71
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]Dofetilide from human ERG
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2ccc(C(F)(F)F)cc2)n1C)CC3
- Properties:
- ChEMBL ID: CHEMBL271096
- Molecule type: Small molecule
- Molecular weight: 515.61
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 59.98
- LogP: 5.79
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 251.19; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: Cc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2ccc(C(F)(F)F)cc2)n1C)CC3
- Properties:
- ChEMBL ID: CHEMBL439065
- Molecule type: Small molecule
- Molecular weight: 501.58
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 59.98
- LogP: 5.53
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MCF7 cells measured after 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1c2ccccc2c2cc(-c3nc(-c4ccc(N5CCN(C)CC5)cc4)c(-c4ccc(N5CCN(C)CC5)cc4)n3-c3ccc(OCCOCCOC4(C)O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O4)cc3)ccc21
- Properties:
- ChEMBL ID: CHEMBL5206784
- Molecular weight: 994.2
- Heavy atoms: 73
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 151.78
- LogP: 6.44
- Rotatable bonds: 16
- Ring count: 11
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.09

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

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

## Query Molecule B
- Canonical SMILES: CCn1c2ccccc2c2cc(-c3nc(-c4ccc(N5CCN(C)CC5)cc4)c(-c4ccc(N5CCN(C)CC5)cc4)n3-c3ccc(OC)cc3)ccc21
- Properties:
- ChEMBL ID: CHEMBL4086426
- Molecule type: Small molecule
- Molecular weight: 715.95
- Heavy atoms: 54
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 44.94
- LogP: 8.51
- Rotatable bonds: 8
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
- Assay organism: Cricetulus griseus
- Assay cell type: CHO
- Target name: Solute carrier organic anion transporter family member 1B1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)C(=O)[C@@H]2O[C@@H]2[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)[C@H](O)C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3138694
- Molecule type: Small molecule
- Molecular weight: 456.54
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 101.8
- LogP: 3.2
- Rotatable bonds: 1
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1584.89; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL457
- Preferred name: GEMFIBROZIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 250.34
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 3.57
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant MAOA using kynuramine as substrate by fluorimetry
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(c1)O/C(=C\c1ccccc1)C2=O
- Properties:
- ChEMBL ID: CHEMBL1946827
- Molecule type: Small molecule
- Molecular weight: 236.27
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 3.61
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40200; units nM; pChEMBL 4.4

## Query Molecule B
- Canonical SMILES: O=C1/C(=C/c2ccc(Cl)cc2)Oc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL596254
- Molecule type: Small molecule
- Molecular weight: 256.69
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 3.96
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]LY278584 from mouse 5-HT3A receptor
- Assay organism: Mus musculus
- Target name: 5-hydroxytryptamine receptor 3A
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cl.NC1=Nc2cc(Cl)ccc2CN1
- Properties:
- ChEMBL ID: CHEMBL2436556
- Molecule type: Small molecule
- Molecular weight: 218.09
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 50.41
- LogP: 1.81
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1975; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: Cl.NC1=Nc2ccc(Cl)cc2CN1
- Properties:
- ChEMBL ID: CHEMBL2436555
- Molecule type: Small molecule
- Molecular weight: 218.09
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 50.41
- LogP: 1.81
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
- 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)Oc1ccc(NC(=O)Oc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1451924
- Molecule type: Small molecule
- Molecular weight: 271.32
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.56
- LogP: 4.08
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.91

## 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 AC50; relation =; value 129358; units nM; comment Active

## Query Molecule B
- Canonical SMILES: N#Cc1c(Br)n(C2OC(CO)C(O)C2O)c2ncnc(N)c12
- Properties:
- ChEMBL ID: CHEMBL16482
- Molecule type: Small molecule
- Molecular weight: 370.16
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 150.44
- LogP: -0.74
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]Sar1Ile8-Ang2 from angiotensin AT1 receptor after 180 mins by gamma counting
- Assay organism: Homo sapiens
- Target name: Type-1 angiotensin II receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1nc2c(C)cc(C(=O)NCCc3cc(OC)ccc3OC)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL2058863
- Molecule type: Small molecule
- Molecular weight: 615.74
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.84
- LogP: 6.18
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 78; units nM; pChEMBL 7.11

## Query Molecule B
- Canonical SMILES: CCCc1nc2c(C)cc(C(=O)NCCc3ccc(OC)cc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL2058862
- Molecule type: Small molecule
- Molecular weight: 585.71
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.61
- LogP: 6.17
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 7.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant GAR transformylase
- Assay organism: Homo sapiens
- Target name: Trifunctional purine biosynthetic protein adenosine-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL508910
- Molecule type: Small molecule
- Molecular weight: 461.48
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 210.72
- LogP: 0.69
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: CS[C@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL453090
- Molecule type: Small molecule
- Molecular weight: 477.54
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 201.49
- LogP: 1.41
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HT-1080 cells harboring IDH1 R132H mutant measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-1080
- Target name: HT-1080
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4571722
- Molecule type: Unknown
- Molecular weight: 480.57
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 111.13
- LogP: 2.19
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 211; units nM; pChEMBL 6.68

## Query Molecule B
- Canonical SMILES: N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3989958
- Preferred name: IVOSIDENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 582.97
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 119.29
- LogP: 4.32
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Phosphoinositol hydrolysis in TE671 or transfected cos 7 cells
- Assay cell type: cos 7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2
- Properties:
- ChEMBL ID: CHEMBL282724
- Preferred name: SITAXENTAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 454.91
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 107.73
- LogP: 3.96
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: CC#N.Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Cc2cc3c(cc2C#N)OCO3)c1Cl
- Properties:
- ChEMBL ID: CHEMBL295557
- Molecule type: Small molecule
- Molecular weight: 506.95
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 155.31
- LogP: 4.05
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 8
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: ADP-ribosylation factor GTPase-activating protein 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC1CC(C)CN(C(=O)COC(=O)c2cc3ccccc3cc2O)C1
- Properties:
- ChEMBL ID: CHEMBL1407352
- Molecule type: Small molecule
- Molecular weight: 341.41
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.84
- LogP: 3.21
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.87

## 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 IC50; value 164790; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)Nc4ccccc4OC(F)F)cc3)ccc12
- Properties:
- ChEMBL ID: CHEMBL1541598
- Molecule type: Small molecule
- Molecular weight: 509.46
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 104.07
- LogP: 5.08
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0