jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human UACC-903 cells after 24 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: UACC-903
- Target name: UACC-903
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCc1ccc(O)c(-c2ccc(OC)c(CC=C)c2)c1
- Properties:
- ChEMBL ID: CHEMBL89700
- Preferred name: METHYLHONOKIOL
- Molecule type: Small molecule
- Molecular weight: 280.37
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 4.52
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 37680; units nM; pChEMBL 4.42

## Query Molecule B
- Canonical SMILES: C=CCc1cc(-c2ccc(OC)c(CC=C)c2)c(O)c(-c2ccc(OC)c(CC=C)c2)c1
- Properties:
- ChEMBL ID: CHEMBL2018418
- Molecule type: Small molecule
- Molecular weight: 426.56
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.69
- LogP: 6.93
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: RET V804L Gatekeeper Mutant Assay at KM: In each well of a 384-well plate, 7.5 nM-10 nM of mutant RET (ProQinase 1096-0000-1) was incubated in a total of 12.5 μL of buffer (100 mM HEPES pH 7.5, 0.01% BriJ 35, 10 mM MgCl2, 1 mM DTT) with 1 μM CSKtide (FITC-AHA-KKKKDDIYFFFG-NH2) (SEQ ID NO: 5) and 10 μM ATP at 25° C. for 120 minutes in the presence or absence of a dosed concentration series of compound (1% DMSO final concentration). The reaction was stopped by the addition of 70 μL of Stop buffer (100 mM HEPES pH 7.5, 0.01% BriJ 35, 35 mM EDTA and 0.2% of Coating Reagent 3 (Caliper Lifesciences)). The plate was then read on a Caliper EZReader 2 (protocol settings: −1.7 psi, upstream voltage −500, downstream voltage −3000, post sample sip 35 s). Data was normalized to 0% and 100% inhibition controls and the IC50 calculated using a 4-parameter fit in the CORE LIMS.
- Target name: Proto-oncogene tyrosine-protein kinase receptor Ret
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCC(C(=O)NCc3ccccc3)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL5996239
- Molecular weight: 405.51
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 98.83
- LogP: 3.09
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55; units nM; pChEMBL 7.26; comment 726109

## Query Molecule B
- Canonical SMILES: COc1ccc([C@H](C)NC(=O)C2(OC)CCN(c3nc(C)cc(Nc4cc(C)[nH]n4)n3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5776651
- Molecular weight: 479.59
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 117.29
- LogP: 3.43
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7.26
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Vasoactive intestinal polypeptide receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4128926
- Molecule type: Small molecule
- Molecular weight: 583.78
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 125.46
- LogP: 5.76
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.47; units nM; pChEMBL 9.33

## Query Molecule B
- Canonical SMILES: COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL1933349
- Preferred name: MK-0893
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 588.49
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 93.45
- LogP: 7.5
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Non-competitive inhibition of N-terminal His6-tagged human CDC25B (377 to 550 residues) expressed in Escherichia coli BL21(DE3) cells using OMFP as substrate by double reciprocal Lineweaver-Burk plot analysis
- Assay organism: Homo sapiens
- Target name: M-phase inducer phosphatase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1ccccc1Nc1ccc(OC)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4473428
- Molecule type: Unknown
- Molecular weight: 321.38
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.56
- LogP: 4.77
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6900; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: Cl.Nc1ccc(Nc2cccc(C(=O)O)c2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4438470
- Molecule type: Unknown
- Molecular weight: 314.77
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 75.35
- LogP: 4.29
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in liver of Balb/c mouse allografted with mouse B16F10 cells using 99mTc(CO)3-labeled compound at 4 to 8 MBq, iv measured at 4 hrs by scintigraphic imaging method
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: NCCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4289004
- Molecule type: Small molecule
- Molecular weight: 1128.17
- Heavy atoms: 80
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 19
- TPSA: 487.02
- LogP: -5.05
- Rotatable bonds: 32
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.02

## 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: N=C(N)NCCC[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4281096
- Molecule type: Small molecule
- Molecular weight: 727.69
- Heavy atoms: 51
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 13
- TPSA: 360.67
- LogP: -5.41
- Rotatable bonds: 18
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viability incubated for 48 hrs by CCK-8 method
- 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: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL269277
- Preferred name: BETULINIC ACID
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 456.71
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 7.09
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28850; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)OCCCC[n+]3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.[Br-]
- Properties:
- ChEMBL ID: CHEMBL5563052
- Molecular weight: 914.13
- Heavy atoms: 63
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.65
- LogP: 10.46
- Rotatable bonds: 11
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of kynurenine production in human SK-OV-3 cells
- Assay organism: Homo sapiens
- Assay cell type: SK-OV-3
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cl.NOCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5173536
- Molecular weight: 159.62
- Heavy atoms: 10
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.25
- LogP: 1.5
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.66

## 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 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: O=C(NOCc1ccc([N+](=O)[O-])cc1)[C@H](O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5592525
- Molecular weight: 302.29
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.7
- LogP: 1.88
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiangiogenic activity in transgenic zebrafish embryo expressing EGFP at 2.5 uM after 36 hrs post fertilization by inverted microscopic analysis
- Assay organism: Danio rerio
- Target name: Danio rerio
- Target type: ORGANISM
- Target organism: Danio rerio

## Reference Molecule A
- Canonical SMILES: C=CCOC(=O)N1c2cc3c(cc2[C@@H]2OC(C)(C)O[C@H]2[C@@H]1CCO)OCO3
- Properties:
- ChEMBL ID: CHEMBL2407439
- Molecule type: Small molecule
- Molecular weight: 377.39
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 86.69
- LogP: 2.5
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.81

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)C[C@H]2[C@@H]3OC(C)(C)O[C@H]3c3cc4c(cc3N2C/C=C\COC1=O)OCO4
- Properties:
- ChEMBL ID: CHEMBL2407093
- Molecule type: Small molecule
- Molecular weight: 472.54
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 95.56
- LogP: 2.83
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human CEM cells at 100 uM after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(C(=O)O)c(=O)c2cc(N)c(N3CCN(c4ccccn4)CC3)cc21
- Properties:
- ChEMBL ID: CHEMBL125002
- Molecule type: Small molecule
- Molecular weight: 379.42
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 104.69
- LogP: 1.54
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.67

## 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: COc1cc(OC)c2c(=O)cc(-c3ccc(OCCCN4CCN(C)CC4)c(NC(=O)CCCN(C)C)c3)n(C)c2c1
- Properties:
- ChEMBL ID: CHEMBL453110
- Molecule type: Small molecule
- Molecular weight: 579.74
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 88.51
- LogP: 3.52
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Phosphodiesterase 6
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C)c2nc3[nH]nc(C)c3c(NCC3CCNCC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL1939810
- Molecule type: Small molecule
- Molecular weight: 339.44
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 74.86
- LogP: 3.15
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 14782; units nM; pChEMBL 4.83

## Query Molecule B
- Canonical SMILES: COc1cc(C)c2nc3[nH]nc(C)c3c(NCC3CCCCO3)c2c1
- Properties:
- ChEMBL ID: CHEMBL1939806
- Molecule type: Small molecule
- Molecular weight: 340.43
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 72.06
- LogP: 3.72
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC100
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans ATCC 10231 assessed as growth inhibition at pH 7 incubated for 20 hrs in presence of 10% beef serum
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: COC(=O)/C=C/CCl
- Properties:
- ChEMBL ID: CHEMBL3272366
- Molecule type: Small molecule
- Molecular weight: 134.56
- Heavy atoms: 8
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 0.95
- Rotatable bonds: 2
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.32

## 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 MIC100; comment Not Active

## Query Molecule B
- Canonical SMILES: COC(=O)/C=C/CF
- Properties:
- ChEMBL ID: CHEMBL3273388
- Molecule type: Small molecule
- Molecular weight: 118.11
- Heavy atoms: 8
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 0.69
- Rotatable bonds: 2
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NHDF cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NHDF
- Target name: NHDF
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc2cccnc2c1/C=N/NC(=S)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2070441
- Molecule type: Small molecule
- Molecular weight: 322.39
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 69.54
- LogP: 3.26
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14940; units nM; pChEMBL 4.83

## Query Molecule B
- Canonical SMILES: CN(C)C(=S)NN=C(c1ccccn1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL385064
- Molecule type: Small molecule
- Molecular weight: 285.38
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.41
- LogP: 1.67
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 4.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ERK2
- Target name: Mitogen-activated protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
- Properties:
- ChEMBL ID: CHEMBL535
- Preferred name: SUNITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 398.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.23
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## 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: COc1cc(OC)c(C=C2C(=O)Nc3ccccc32)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL576349
- Preferred name: IC261
- Molecule type: Small molecule
- Molecular weight: 311.34
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.79
- LogP: 3.21
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MDA-MB-231 cells up to 30 uM after 24 hrs by propidium iodide staining-based fluorescence 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: Cc1ccc(S(=O)(=O)Cc2nc(-c3ccc(C(=O)NCc4cccnc4)cc3)oc2C)cc1
- Properties:
- ChEMBL ID: CHEMBL4303625
- Molecule type: Small molecule
- Molecular weight: 461.54
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 102.16
- LogP: 4.26
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.44

## 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)C(=O)Nc1ccc2oc(-c3ccc(C(C)(C)C)cc3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL4448276
- Molecule type: Unknown
- Molecular weight: 336.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.13
- LogP: 5.39
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: XC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human alpha 1 nAChR by intracellular Ca fluorescence assay
- Assay organism: Homo sapiens
- Target name: Acetylcholine receptor subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1
- Properties:
- ChEMBL ID: CHEMBL3188597
- Molecule type: Small molecule
- Molecular weight: 389.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 91.24
- LogP: 3.03
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type XC50; relation =; value 50000; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL4303308
- Molecule type: Small molecule
- Molecular weight: 389.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 91.24
- LogP: 3.03
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.8