jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Functional Assay: [35S]GTPgammaS functional assays were conducted using freshly thawed u-receptor membranes (Perkin Elmer, Shelton, Conn.). Assay reactions were prepared by sequentially adding the following reagents to binding buffer (100 mM NaCl, 10 mM MgCl2, 20 mM HEPES, pH 7.4) on ice (final concentrations indicated): membrane protein (0.03 mg/mL), saponin (10 mg/mL), GDP (3 mM) and [35S]GTPgammaS (0.2 nM; Perkin Elmer, Shelton, Conn.). The prepared membrane solution (190 ul/well) was transferred to 96-shallow well polypropylene plates containing 10 ul of 20x concentrated stock solutions of the agonist [D-Ala2, N-methyl-Phe4 Gly-ol5]-enkephalin (DAMGO) prepared in dimethyl sulfoxide (DMSO). Plates were incubated for 30 min at about 25° C. with shaking. Reactions were terminated by rapid filtration onto 96-well Unifilter GF/B filter plates (Perkin Elmer, Shelton, Conn.) using a 96-well tissue harvester (Perkin Elmer, Shelton, Conn.) followed by three filtration washes with 2001 of ice-cold binding buffer.
- Assay organism: Homo sapiens
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCOCCOCCOCCOCCO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1)[C@H]1Cc4ccc(OC)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
- Properties:
- ChEMBL ID: CHEMBL4109267
- Molecule type: Small molecule
- Molecular weight: 721.93
- Heavy atoms: 52
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 86.31
- LogP: 5.22
- Rotatable bonds: 23
- Ring count: 9
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 136.72; units nM; pChEMBL 6.86; comment 354864

## Query Molecule B
- Canonical SMILES: COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4COCc4ccc(CC(=O)O)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
- Properties:
- ChEMBL ID: CHEMBL4115119
- Molecule type: Small molecule
- Molecular weight: 559.7
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.46
- LogP: 4.76
- Rotatable bonds: 10
- Ring count: 9
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for EPHA1 kinase domain
- Target name: Ephrin type-A receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
- Properties:
- ChEMBL ID: CHEMBL1908396
- Molecule type: Small molecule
- Molecular weight: 480.55
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 103.83
- LogP: 5.39
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2600; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1.O
- Properties:
- ChEMBL ID: CHEMBL5416410
- Preferred name: DASATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 506.03
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 138.01
- LogP: 2.49
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 8.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125 I]-Tyr8 SP from the cloned human Tachykinin receptor 1 expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Substance-P receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3cocn3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL99873
- Molecule type: Small molecule
- Molecular weight: 484.44
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.5
- LogP: 6.63
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3c[nH]cn3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL101763
- Molecule type: Small molecule
- Molecular weight: 483.46
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.15
- LogP: 6.37
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 9.05
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Arginase-2, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OB(O)/C=C/Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL539140
- Molecule type: Small molecule
- Molecular weight: 162
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 0.8
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 89; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: Cl.N[C@@H](CCCCB(O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5723327
- Molecular weight: 211.45
- Heavy atoms: 13
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 103.78
- LogP: -0.54
- Rotatable bonds: 6
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human BC cells
- Assay organism: Homo sapiens
- Assay cell type: BC
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(C/N=C/c2ccccc2Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL489179
- Molecule type: Small molecule
- Molecular weight: 308.79
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.52
- LogP: 2.61
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.88

## 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: NS(=O)(=O)c1ccc(CNC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL490805
- Molecule type: Small molecule
- Molecular weight: 418.33
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 101.29
- LogP: 2.45
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity against 6-OHDA-induced oxidative damage in human SH-SY5Y cells assessed as increase in cell survival at 1 to 10 uM pretreated for 4 hrs followed by 100 uM 6-OHDA stimulation and measured after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL2018302
- Preferred name: TUBASTATIN A
- Molecule type: Small molecule
- Molecular weight: 335.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.5
- LogP: 2.8
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.57

## 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=C(NO)c1ccc(CN2CCc3c(n(CC4CC4)c4ccc(F)cc34)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL5594641
- Molecular weight: 393.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.5
- LogP: 3.87
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity at rat recombinant GluK2 receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced response by two-electrode voltage clamp technique
- Assay organism: Rattus norvegicus
- Assay cell type: Oocyte
- Target name: Glutamate receptor ionotropic, kainate 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(Br)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL2397103
- Molecule type: Small molecule
- Molecular weight: 512.4
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.23
- LogP: 5.29
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.43

## 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: COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL2397208
- Molecule type: Small molecule
- Molecular weight: 451.49
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.23
- LogP: 4.67
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Dissociation constant towards Protein-tyrosine phosphatase 1B receptor-inhibitor complex was determined using PNP as substrate
- Target name: Tyrosine-protein phosphatase non-receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CBr)c1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL413032
- Molecule type: Small molecule
- Molecular weight: 275.15
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 3.93
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 14000; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: O=C(CBr)c1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL105348
- Molecule type: Small molecule
- Molecular weight: 267.04
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 3.28
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity assessed as DPPH radical scavenging activity at 5 ug
- Target name: Radical scavenging activity
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: CC1(C)C=Cc2c(cc(O)c3c(=O)c(-c4ccc(O)cc4O)coc23)O1
- Properties:
- ChEMBL ID: CHEMBL469631
- Molecule type: Small molecule
- Molecular weight: 352.34
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.13
- LogP: 3.76
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.62

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

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

## Query Molecule B
- Canonical SMILES: COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL454320
- Preferred name: TRICIN
- Molecule type: Small molecule
- Molecular weight: 330.29
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 109.36
- LogP: 2.59
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A498 cells
- Assay organism: Homo sapiens
- Assay cell type: A498
- Target name: A498
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: [C-]#[N+]C(=C\c1ccc(OC)cc1)/C(=C/c1ccc(OC)cc1)[N+]#[C-]
- Properties:
- ChEMBL ID: CHEMBL1813661
- Molecule type: Small molecule
- Molecular weight: 316.36
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 27.18
- LogP: 4.92
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.58

## 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: COc1ccc(/C=C(NC=O)/C(=C/c2ccc(OS(=O)(=O)O)cc2)NC=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1813655
- Preferred name: FUMIFORMAMIDE
- Molecule type: Small molecule
- Molecular weight: 418.43
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 131.03
- LogP: 1.75
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Enterobacter cloacae beta-lactamase P99 assessed as nitrocefin hydrolysis after 5 mins enzyme-compound preincubation
- Assay organism: Enterobacter cloacae
- Target name: Beta-lactamase
- Target type: SINGLE PROTEIN
- Target organism: Enterobacter cloacae

## Reference Molecule A
- Canonical SMILES: CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL403
- Preferred name: SULBACTAM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 233.24
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 91.75
- LogP: -0.79
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21100; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL404
- Preferred name: TAZOBACTAM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 300.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 122.46
- LogP: -1.52
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at S1P1 (unknown origin) by HTRF assay
- Assay organism: Homo sapiens
- Target name: Sphingosine 1-phosphate receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1nc(-c2ccc(-c3ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc3)cc2)co1
- Properties:
- ChEMBL ID: CHEMBL4635110
- Molecule type: Unknown
- Molecular weight: 446.44
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 139.04
- LogP: 3.3
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 469; units nM; pChEMBL 6.33

## Query Molecule B
- Canonical SMILES: CCc1nc(-c2ccc(-c3ccc(CCC(N)(CO)CO)cc3)cc2)co1.Cl
- Properties:
- ChEMBL ID: CHEMBL3781508
- Molecule type: Small molecule
- Molecular weight: 402.92
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 92.51
- LogP: 3.61
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human DU145 cells assessed as cell viability after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cc5c6ccccc6ccc5c5ccccc35)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL1288638
- Molecule type: Small molecule
- Molecular weight: 625.68
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 95.48
- LogP: 7.69
- Rotatable bonds: 5
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.3; units nM; pChEMBL 9.52

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

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: BRAF V600E and V600K Enzyme Assay: A competitive displacement assay was configured for B-Raf that monitors the amount of a fluorescently-tagged tracer bound to B-Raf via TR-FRET from an anti-tag Eu-labeled antibody also bound to B-Raf. For full-length FLAG-tagged B-Raf(V600E), the assay mixtures consisted of 25 mM K*HEPES, pH 7.4, 10 mM MgCl2, 0.01% Triton X-100, 1 mM DTT, 2% DMSO (from compound), 50 nM Tracer 1710 (ThermoFisher, PR9176A), 0.5 nM Eu anti-FLAG (M2)-cryptate Ab (Cisbio, 61FG2KLB) and 5 nM full-length, N-terminally FLAG-tagged B-Raf(V600E) (Origene Technologies, TP700031. When B-Raf(V600K) was assayed, the following substitutions were made: 15 nM Tracer 178 (ThermoFisher, PV5593), 2 nM Eu-anti-GST Ab (ThermoFisher, PV5595) and 5 nM N-terminally GST-tagged B-Raf(V600K) (331-end, SignalChem, B08-12DG). Compounds were typically diluted in DMSO across an 11-point dosing range created using a 3-fold serial dilution protocol at a top dose of 10 μM. The assay was run in 384-well, polystyrene, low-volume, non-treated, white microtiter plates (Costar 4512) in a final volume of 12 μL. Low control wells included 1 μM of a potent B-Raf inhibitor as a control. The assays were incubated at ambient temperature (typically 22° C.) for 60 min and then read on a PerkinElmer EnVision microplate reader using standard TRF settings (λEx=320 nm, λEm=615 & 665 nm).
- Target name: Serine/threonine-protein kinase B-raf
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCS(=O)(=O)Nc1cc(F)c(F)c(Nc2ccc3ncn(C)c(=O)c3c2C)c1Cl
- Properties:
- ChEMBL ID: CHEMBL5583891
- Molecular weight: 456.9
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.09
- LogP: 4.07
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.2; units nM; pChEMBL 8.66; comment 1272444

## Query Molecule B
- Canonical SMILES: CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2C)c1Cl
- Properties:
- ChEMBL ID: CHEMBL5572318
- Molecular weight: 438.91
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.09
- LogP: 3.93
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 8.19