jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in fertilized zebra fish embryo assessed as induction of malformation of spine curvature at 1000 nM after 120 hrs post fertilization by microscopic method relative to control
- Assay organism: Danio rerio
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(cc1-n1c(C(F)(F)F)nc3cc(C(=O)O)cnc31)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL4465555
- Molecule type: Unknown
- Molecular weight: 431.46
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.01
- LogP: 5.79
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

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

## Query Molecule B
- Canonical SMILES: Cc1cc2c(cc1-n1nnc3cc(C(=O)O)cnc31)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL4546707
- Molecule type: Unknown
- Molecular weight: 364.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.9
- LogP: 4.17
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against SARS-COV 2 infected in monkey Vero E6 cells assessed as inhibition of viral replication at MOI of 0.01 and incubated after 2 hrs post infection for 48 hrs by direct yield reduction assay
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Assay cell type: Vero E6
- Target name: SARS-CoV-2
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1cccc(Nc2nc(NCCOc3ccccc3)nc3[nH]cnc23)c1
- Properties:
- ChEMBL ID: CHEMBL4848338
- Molecule type: Unknown
- Molecular weight: 414.39
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 87.75
- LogP: 4.61
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 53400; units nM; pChEMBL 4.27

## Query Molecule B
- Canonical SMILES: CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4065616
- Preferred name: REMDESIVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 602.59
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 203.55
- LogP: 2.31
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human BJ cells assessed as cell growth inhibition incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: BJ
- Target name: BJ
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCCN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)S1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL5079413
- Molecule type: Unknown
- Molecular weight: 485.6
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 115.96
- LogP: 2.52
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 75640; units nM; pChEMBL 4.12

## Query Molecule B
- Canonical SMILES: CN1CCN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)S1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL5087577
- Molecule type: Unknown
- Molecular weight: 471.57
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 115.96
- LogP: 2.13
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 4.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human HDAC8 at 0.5 uM
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1cn(C/C=C/c2ccccc2)nn1)NO
- Properties:
- ChEMBL ID: CHEMBL487962
- Molecule type: Small molecule
- Molecular weight: 270.29
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.04
- LogP: 1.51
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.49

## 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: O=C(/C=C/c1cn(CC(=O)c2ccccc2)nn1)NO
- Properties:
- ChEMBL ID: CHEMBL486783
- Molecule type: Small molecule
- Molecular weight: 272.26
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.11
- LogP: 0.68
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimicrobial activity against Trypanosoma cruzi Y infected in human U2OS cells after 96 hrs by HCS assay
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc(Cl)c(C(=O)NC(Cn2ccnc2)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL4549980
- Molecule type: Unknown
- Molecular weight: 382.85
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 76.02
- LogP: 3.67
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.68

## 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 EC50; relation =; value 2700; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: O=C(N/C(=C/c1cccnc1)c1nc2ccccc2[nH]1)c1cccc(Br)c1
- Properties:
- ChEMBL ID: CHEMBL4527895
- Molecule type: Unknown
- Molecular weight: 419.28
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.67
- LogP: 4.65
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of p53-dependent transcriptional activity in tumor promotion-sensitive mouse JB6 Cl41 cells after 12 hrs by luciferase-based method
- Assay organism: Mus musculus
- Assay cell type: JB6 Cl41
- Target name: Cellular tumor antigen p53
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL131853
- Molecule type: Small molecule
- Molecular weight: 194.18
- Heavy atoms: 13
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 99.38
- LogP: -2.57
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.39

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1C=C(O)c2cccc(O)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL1364621
- Molecule type: Small molecule
- Molecular weight: 190.15
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.6
- LogP: 1.06
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human MDA-MB-231 cells 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: Cc1cc(=O)oc2cc(OCc3cn(CCCCCCOc4ccc5ccc(=O)oc5c4)nn3)ccc12
- Properties:
- ChEMBL ID: CHEMBL4470077
- Molecule type: Unknown
- Molecular weight: 501.54
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 109.59
- LogP: 5.02
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 383; units nM; pChEMBL 6.42

## Query Molecule B
- Canonical SMILES: O=c1ccc2ccc(OCCCCn3cc(COc4ccc5ccc(=O)oc5c4)nn3)cc2o1
- Properties:
- ChEMBL ID: CHEMBL4517193
- Molecule type: Unknown
- Molecular weight: 459.46
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 109.59
- LogP: 3.93
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzyme Linked Immunosorbant Assay: (1) The enzyme reaction substrate Poly(Glu, Tyr) 4:1 was diluted to 20 ug/mL, 1254/well coated enzyme label plate with potassium ion-free PBS (10 mM sodium phosphate buffer, 150 mM NaCl, pH7.2-7.4), which was placed at 37 C. to allow to react for 12-16 h. The liquid in the wells was discarded. The plate was washed with 200 uL/well of T-PBS (potassium ion-free PBS containing 0.1% Tween-20) for three times (each for 5 min). The enzyme label plate was placed into a drying oven at 37 C. to dry for 1-2 h.(2) To each well was added 504 of ATP solution diluted with reaction buffer (50 mM HEPES pH 7.4, 50 mM MgCl2, 0.5 mM MnCl2, 0.2 mM Na3VO4, 1 mM DTT), and to each well was added 1 uL of the compounds. When adding the test compounds, 6 concentration gradients were set for each compound (the starting concentrations and dilution times were determined according to the results of preliminary screening so as to ensure that the maximum inhibition ratio was about 80%.
- Assay organism: Homo sapiens
- Target name: Hepatocyte growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(Oc1cc(-c2cn(C3CCNCC3)nn2)cnc1N)c1c(Cl)ccc(F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL3639463
- Molecule type: Small molecule
- Molecular weight: 451.33
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.88
- LogP: 4.43
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.7; units nM; pChEMBL 8.17; comment 280522

## Query Molecule B
- Canonical SMILES: C[C@H](Oc1cc(-c2cn(C3CCNCC3)nn2)cnc1N)c1c(Cl)ccc(F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL3647531
- Molecule type: Small molecule
- Molecular weight: 451.33
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.88
- LogP: 4.43
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 8.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against pseudovirus HIV-1 HXB-2 subtype A pseudotyped Env CRF02_AG Clone 255 infected in human U87.CD4.CXCR4 cells assessed as reduction in viral infection measured after 3 days by luciferase based assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: U87.CD4.CXCR4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: NC[C@@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)[nH]1)c1ncc(CO)s1
- Properties:
- ChEMBL ID: CHEMBL4547005
- Molecule type: Unknown
- Molecular weight: 410.42
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 3.08
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 330; units nM; pChEMBL 6.48

## Query Molecule B
- Canonical SMILES: NC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2F)[nH]1)c1nc(CCO)cs1
- Properties:
- ChEMBL ID: CHEMBL5278363
- Molecular weight: 442.44
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 3.26
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at alpha-adrenergic receptor in Sprague-Dawley rat cerebral cortex assessed as [3H]cAMP accumulation by liquid scintillation spectroscopy in presence of propranolol and phentolamine
- Assay organism: Rattus norvegicus
- Assay tissue: Cerebral cortex
- Target name: Adrenergic receptor alpha
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cl.NCC(O)c1cc(O)c(O)cc1F
- Properties:
- ChEMBL ID: CHEMBL1378659
- Molecule type: Small molecule
- Molecular weight: 223.63
- Heavy atoms: 14
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 86.71
- LogP: 0.65
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: Cl.NCC(O)c1ccc(O)c(O)c1F
- Properties:
- ChEMBL ID: CHEMBL3251355
- Molecule type: Small molecule
- Molecular weight: 223.63
- Heavy atoms: 14
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 86.71
- LogP: 0.65
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Activity remaining
- Label type: binary
- Binary semantics: activity
- Assay description: % Activity remaining of MNK2 in the Dundee kinase panel at 1 µM
- Assay organism: Homo sapiens
- Target name: MAP kinase-interacting serine/threonine-protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3nc(OC[C@H]4CN(CCCCCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CCO4)c4cn[nH]c4n3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4795354
- Molecule type: Unknown
- Molecular weight: 1157.4
- Heavy atoms: 81
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 17
- TPSA: 261.65
- LogP: 6.2
- Rotatable bonds: 28
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.03

## 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 remaining; relation =; value 121.52; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3nc(OC[C@H]4CN(CCCCCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CCO4)c4cn[nH]c4n3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL5465169
- Molecular weight: 1157.4
- Heavy atoms: 81
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 17
- TPSA: 261.65
- LogP: 6.2
- Rotatable bonds: 28
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: JAK3 Inhibition Assay: Compounds of Formula I were screened for their ability to inhibit JAK3 using the general enzyme inhibition assay method, in which the assay mixture contained 1 mM ATP, 10 μM Omnia® Y7 peptide (Catalog # IVGN KNZ3071C, Invitrogen Corporation, Carlsbad, Calif.) and 2 nM JAK3 in a total volume of 25 μL. JAK3 was purchased from Invitrogen Corporation, Carlsbad, Calif. (catalog # IVGN PV4080).
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(CC)n1cc(-c2nc(-c3cnn(C4CCNCC4)c3)cn3nccc23)cn1
- Properties:
- ChEMBL ID: CHEMBL5997575
- Molecular weight: 404.52
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.86
- LogP: 3.74
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5500; units nM; pChEMBL 5.26; comment 1047841

## Query Molecule B
- Canonical SMILES: CCC(CC)n1cc(-c2nc(-c3cnn(C4CN(C(=O)CN)C4)c3)cn3nccc23)cn1
- Properties:
- ChEMBL ID: CHEMBL6036918
- Molecular weight: 433.52
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 112.16
- LogP: 2.16
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human RXR-alpha expressed in HEK293 cells coexpressing with pCMX-beta-gal at 10 uM after 24 to 48 hrs by luciferase reporter gene assay in presence of PA452 pan-antagonist
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Retinoic acid receptor RXR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)cc2c1OC(C)(C)C(O)C2
- Properties:
- ChEMBL ID: CHEMBL3314593
- Molecule type: Small molecule
- Molecular weight: 476.61
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 6.19
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)cc2c1OC(C(C)(C)O)C2
- Properties:
- ChEMBL ID: CHEMBL3314592
- Molecule type: Small molecule
- Molecular weight: 476.61
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 6.19
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human DLD1 cells assessed as cell survival after 96 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: DLD-1
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@]1(C)C=CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]21C
- Properties:
- ChEMBL ID: CHEMBL3409844
- Molecule type: Small molecule
- Molecular weight: 466.71
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 7.16
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32900; units nM; pChEMBL 4.48

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL237111
- Preferred name: AKBA
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 512.73
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.67
- LogP: 6.84
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 4.68